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- Committer: Nick Papior
- Date: 2018-11-09 09:36:46 UTC
- mfrom: (560.1.476 4.1)
- Revision ID: nickpapior@gmail.com-20181109093646-b9rx59dx9vyjict2
Merged r1024-1036, GR-pulay, OMM-reuse and test updates
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
- files added:
- Tests/Reference/32_h2o.out
- Tests/si111
- Tests/si111-directphi
- Tests/si111-spinpol-directphi
- files modified:
- Docs/install_netcdf4.bash
added
removed
Tests/Reference/sih_fire.out
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***********************
3
* WELCOME TO SIESTA *
4
***********************
5
6
reinit: Reading from ../sih_fire.fdf
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reinit: -----------------------------------------------------------------------
9
reinit: System Name: H in 64-atom silicon -- Fire quenching
10
reinit: -----------------------------------------------------------------------
11
reinit: System Label: sih_fire
12
reinit: -----------------------------------------------------------------------
13
Siesta Version: siesta-4.1--731
14
Architecture : x86_64-linux-n-62-18-14
15
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
16
PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__FLOOK
17
Libraries : -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmumps -lmumps_common -llpord -lparmetis -lmetis -lscalapack -lopenblas -lmetis -flto -fuse-linker-plugin -L/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -lflookall -ldl
1
Siesta Version : siesta-4.1-1033
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
5
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
6
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
18
7
PARALLEL version
19
8
NetCDF support
20
9
NetCDF-4 support
22
11
METIS ordering support
23
12
24
13
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 12:00:55
14
>> Start of run: 5-NOV-2018 11:13:27
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16
***********************
17
* WELCOME TO SIESTA *
18
***********************
19
20
reinit: Reading from ../sih_fire.fdf
21
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: H in 64-atom silicon -- Fire quenching
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: sih_fire
26
reinit: -----------------------------------------------------------------------
26
27
27
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
29
Species number: 1 Atomic number: 14 Label: Si
339
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redata: Number of Atomic Species = 2
340
341
redata: Charge density info will appear in .RHO file
341
342
redata: Write Mulliken Pop. = NO
343
redata: Matel table size (NRTAB) = 1024
342
344
redata: Mesh Cutoff = 40.0000 Ry
343
345
redata: Net charge of the system = 0.0000 |e|
344
346
redata: Min. number of SCF Iter = 0
345
redata: Max. number of SCF Iter = 50
347
redata: Max. number of SCF Iter = 1000
348
redata: SCF convergence failure will abort job
346
349
redata: SCF mix quantity = Hamiltonian
347
350
redata: Mix DM or H after convergence = F
348
351
redata: Recompute H after scf cycle = F
355
358
redata: Require Harris convergence for SCF = F
356
359
redata: Harris energy tolerance for SCF = 0.000100 eV
357
360
redata: Require DM convergence for SCF = T
358
redata: DM tolerance for SCF = 0.0010
361
redata: DM tolerance for SCF = 0.001000
359
362
redata: Require EDM convergence for SCF = F
360
363
redata: EDM tolerance for SCF = 0.001000 eV
361
364
redata: Require H convergence for SCF = T
366
369
redata: Use continuation files for DM = T
367
370
redata: Neglect nonoverlap interactions = F
368
371
redata: Method of Calculation = Diagonalization
369
redata: Divide and Conquer = T
370
372
redata: Electronic Temperature = 290.1109 K
371
373
redata: Fix the spin of the system = F
372
374
redata: Dynamics option = Verlet MD run
399
401
history 3
400
402
%endblock SCF.Mixer.Pulay
401
403
402
DM_history_depth set to zero for 'Harris' run
403
Size of DM history Fstack: 0
404
Size of DM history Fstack: 1
404
405
Total number of electrons: 257.000000
405
406
Total ionic charge: 257.000000
406
407
418
419
siesta: k-grid: 0 1 0 0.000
419
420
siesta: k-grid: 0 0 1 0.000
420
421
422
diag: Algorithm = D&C
423
diag: Parallel over k = F
424
diag: Use parallel 2D distribution = T
425
diag: Parallel block-size = 24
426
diag: Parallel distribution = 2 x 4
427
diag: Used triangular part = Lower
428
diag: Absolute tolerance = 0.100E-15
429
diag: Orthogonalization factor = 0.100E-05
430
diag: Memory factor = 1.0000
431
432
433
ts: **************************************************************
434
ts: Save H and S matrices = F
435
ts: Save DM and EDM matrices = F
436
ts: Fix Hartree potential = F
437
ts: Only save the overlap matrix S = F
438
ts: **************************************************************
439
440
************************ Begin: TS CHECKS AND WARNINGS ************************
441
************************ End: TS CHECKS AND WARNINGS **************************
442
421
443
422
444
====================================
423
445
Begin MD quenched step = 1
438
460
refcount: 1>
439
461
new_DM -- step: 1
440
462
Initializing Density Matrix...
463
464
Attempting to read DM from file... Failed...
441
465
DM filled with atomic data:
442
466
<dSpData2D:DM initialized from atoms
443
467
<sparsity:sparsity for geom step 1
444
468
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>
445
469
<dData2D:DM n=5584 m=1, refcount: 1>
446
470
refcount: 1>
447
448
471
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
449
472
New grid distribution: 1
450
473
1 1: 24 1: 12 1: 6
486
509
stepf: Fermi-Dirac step function
487
510
488
511
siesta: Program's energy decomposition (eV):
489
siesta: Ebs = -1990.109942
512
siesta: Ebs = -2027.041233
490
513
siesta: Eions = 12205.375272
491
siesta: Ena = 3582.441728
492
siesta: Ekin = 2865.981919
493
siesta: Enl = 1148.863992
514
siesta: Ena = 3582.446641
515
siesta: Ekin = 2739.634510
516
siesta: Enl = 955.440107
494
517
siesta: Eso = 0.000000
495
518
siesta: Eldau = 0.000000
496
siesta: DEna = -0.000036
497
siesta: DUscf = 0.000000
519
siesta: DEna = 198.404751
520
siesta: DUscf = 7.063047
498
521
siesta: DUext = 0.000000
499
siesta: Exc = -2114.517630
522
siesta: Enegf = 0.000000
523
siesta: Exc = -2101.523230
500
524
siesta: eta*DQ = 0.000000
501
525
siesta: Emadel = 0.000000
502
526
siesta: Emeta = 0.000000
503
527
siesta: Emolmec = 0.000000
504
528
siesta: Ekinion = 0.000000
505
siesta: Eharris = -6826.425202
506
siesta: Etot = -6722.605299
507
siesta: FreeEng = -6722.663506
508
509
siesta: Eharris(eV) = -6826.425202
510
511
512
siesta: Eharris(eV) = -6826.425202
513
514
timer: Routine,Calls,Time,% = IterSCF 1 0.059 16.86
515
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
516
Geom step, scf iteration, dmax: 1 1 0.904056
529
siesta: Eharris = -6922.743137
530
siesta: Etot = -6823.909446
531
siesta: FreeEng = -6823.967656
532
533
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
534
scf: 1 -6922.743137 -6823.909446 -6823.967656 0.904068 -0.228406 5.107939
535
timer: Routine,Calls,Time,% = IterSCF 1 0.094 20.84
536
scf: 2 -6823.715624 -6824.619740 -6824.654413 0.274287 -0.571954 1.673209
537
scf: 3 -6824.945112 -6824.878991 -6824.913878 0.060588 -0.461718 0.149269
538
scf: 4 -6824.891749 -6824.885895 -6824.920765 0.008841 -0.485030 0.119518
539
scf: 5 -6824.891728 -6824.889003 -6824.923804 0.013649 -0.525587 0.020005
540
scf: 6 -6824.889266 -6824.889141 -6824.923936 0.002305 -0.533282 0.010784
541
scf: 7 -6824.889198 -6824.889172 -6824.923965 0.000952 -0.535564 0.009385
542
scf: 8 -6824.889182 -6824.889178 -6824.923971 0.000284 -0.535665 0.002128
543
scf: 9 -6824.889183 -6824.889181 -6824.923973 0.000132 -0.535911 0.001243
544
scf: 10 -6824.889182 -6824.889181 -6824.923974 0.000122 -0.535858 0.000368
545
546
SCF Convergence by DM+H criterion
547
max |DM_out - DM_in| : 0.0001215233
548
max |H_out - H_in| (eV) : 0.0003682875
549
SCF cycle converged after 10 iterations
517
550
518
551
Using DM_out to compute the final energy and forces
519
552
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
520
553
521
siesta: E_KS - E_eggbox = -6823.9186
554
siesta: E_KS(eV) = -6824.8892
555
556
siesta: E_KS - E_eggbox = -6824.8892
522
557
523
558
siesta: Atomic forces (eV/Ang):
524
559
----------------------------------------
525
Tot 0.000000 0.000000 -0.000000
526
----------------------------------------
527
Max 9.204390
528
Res 1.616532 sqrt( Sum f_i^2 / 3N )
529
----------------------------------------
530
Max 9.204390 constrained
560
Tot -0.000000 0.000000 -0.000000
561
----------------------------------------
562
Max 10.009546
563
Res 1.756889 sqrt( Sum f_i^2 / 3N )
564
----------------------------------------
565
Max 10.009546 constrained
531
566
532
Stress-tensor-Voigt (kbar): -50.72 -50.72 -50.72 -14.06 -14.06 -14.06
533
(Free)E + p*V (eV/cell) -6783.4329
534
Target enthalpy (eV/cell) -6823.9768
567
Stress-tensor-Voigt (kbar): -57.23 -57.23 -57.23 -16.59 -16.59 -16.59
568
(Free)E + p*V (eV/cell) -6779.1730
569
Target enthalpy (eV/cell) -6824.9240
535
570
536
571
siesta: Stress tensor (static) (eV/Ang**3):
537
-0.031655 -0.008777 -0.008777
538
-0.008777 -0.031655 -0.008777
539
-0.008777 -0.008777 -0.031655
572
-0.035720 -0.010357 -0.010357
573
-0.010357 -0.035720 -0.010357
574
-0.010357 -0.010357 -0.035720
540
575
541
siesta: Pressure (static): 50.71668068 kBar
576
siesta: Pressure (static): 57.23028610 kBar
542
577
543
578
siesta: Stress tensor (total) (eV/Ang**3):
544
-0.031655 -0.008777 -0.008777
545
-0.008777 -0.031655 -0.008777
546
-0.008777 -0.008777 -0.031655
579
-0.035720 -0.010357 -0.010357
580
-0.010357 -0.035720 -0.010357
581
-0.010357 -0.010357 -0.035720
547
582
548
siesta: Pressure (total): 50.71668068 kBar
583
siesta: Pressure (total): 57.23028610 kBar
549
584
FIRE: istep, dt, firenpos, firealf, magv
550
585
FIRE: 1 2.5000 0 0.1000 0.0000
551
586
569
604
<dData1D:(new from dSpData1D) n=5584, refcount: 1>
570
605
refcount: 1>
571
606
new_DM -- step: 2
572
Initializing Density Matrix...
573
DM filled with atomic data:
574
<dSpData2D:DM initialized from atoms
607
Re-using DM from previous geometries...
608
Number of DMs in history: 1
609
DM extrapolation coefficients:
610
1 1.00000
611
New DM after history re-use:
612
<dSpData2D:SpM extrapolated using coords
575
613
<sparsity:sparsity for geom step 2
576
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>
577
<dData2D:DM n=5584 m=1, refcount: 1>
614
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 9>
615
<dData2D:(temp array for extrapolation) n=5584 m=1, refcount: 1>
578
616
refcount: 1>
579
580
617
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
581
618
New grid distribution: 1
582
619
1 1: 24 1: 12 1: 6
613
650
Setting up quadratic distribution...
614
651
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
615
652
PhiOnMesh: Number of (b)points on node 0 = 1728
616
PhiOnMesh: nlist on node 0 = 32691
617
618
siesta: Eharris(eV) = -6828.956470
619
620
621
siesta: Eharris(eV) = -6828.956470
622
623
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
624
Geom step, scf iteration, dmax: 2 1 0.865591
653
PhiOnMesh: nlist on node 0 = 32683
654
655
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
656
scf: 1 -6822.581093 -6825.773941 -6825.809244 0.388386 -0.429073 6.666141
657
scf: 2 -6720.788516 -6794.063221 -6794.126610 0.724809 -2.199313 24.010692
658
scf: 3 -6834.202217 -6827.752688 -6827.787345 0.549543 -0.808456 0.308750
659
scf: 4 -6827.755812 -6827.754625 -6827.789283 0.011066 -0.822122 0.092648
660
scf: 5 -6827.755144 -6827.754901 -6827.789558 0.005793 -0.823154 0.041313
661
scf: 6 -6827.755038 -6827.754974 -6827.789631 0.003701 -0.823622 0.010765
662
scf: 7 -6827.754992 -6827.754984 -6827.789641 0.001457 -0.823690 0.000882
663
scf: 8 -6827.754984 -6827.754984 -6827.789641 0.000115 -0.823542 0.000911
664
665
SCF Convergence by DM+H criterion
666
max |DM_out - DM_in| : 0.0001149126
667
max |H_out - H_in| (eV) : 0.0009105944
668
SCF cycle converged after 8 iterations
625
669
626
670
Using DM_out to compute the final energy and forces
627
671
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
628
672
673
siesta: E_KS(eV) = -6827.7550
674
629
675
siesta: Atomic forces (eV/Ang):
630
676
----------------------------------------
631
Tot -0.000000 -0.000000 -0.000000
632
----------------------------------------
633
Max 6.004315
634
Res 1.054359 sqrt( Sum f_i^2 / 3N )
635
----------------------------------------
636
Max 6.004315 constrained
677
Tot -0.000000 0.000000 0.000000
678
----------------------------------------
679
Max 6.155725
680
Res 1.080691 sqrt( Sum f_i^2 / 3N )
681
----------------------------------------
682
Max 6.155725 constrained
637
683
638
Stress-tensor-Voigt (kbar): -50.54 -50.54 -50.54 -10.44 -10.44 -10.44
639
(Free)E + p*V (eV/cell) -6786.7819
640
Target enthalpy (eV/cell) -6827.1815
684
Stress-tensor-Voigt (kbar): -54.14 -54.14 -54.14 -11.50 -11.50 -11.50
685
(Free)E + p*V (eV/cell) -6784.5086
686
Target enthalpy (eV/cell) -6827.7896
641
687
642
688
siesta: Stress tensor (static) (eV/Ang**3):
643
-0.031542 -0.006514 -0.006514
644
-0.006514 -0.031542 -0.006514
645
-0.006514 -0.006514 -0.031542
689
-0.033792 -0.007179 -0.007179
690
-0.007179 -0.033792 -0.007179
691
-0.007179 -0.007179 -0.033792
646
692
647
siesta: Pressure (static): 50.53622576 kBar
693
siesta: Pressure (static): 54.14065910 kBar
648
694
649
695
siesta: Stress tensor (total) (eV/Ang**3):
650
-0.031542 -0.006514 -0.006514
651
-0.006514 -0.031542 -0.006514
652
-0.006514 -0.006514 -0.031542
696
-0.033792 -0.007179 -0.007179
697
-0.007179 -0.033792 -0.007179
698
-0.007179 -0.007179 -0.033792
653
699
654
siesta: Pressure (total): 50.53622576 kBar
700
siesta: Pressure (total): 54.14065910 kBar
655
701
FIRE: istep, dt, firenpos, firealf, magv
656
FIRE: 2 2.5000 1 0.1000 0.0422
702
FIRE: 2 2.5000 1 0.1000 0.0448
657
703
658
siesta: Temp_ion = 62.894 K
704
siesta: Temp_ion = 70.973 K
659
705
660
706
====================================
661
707
Begin MD quenched step = 3
675
721
<dData1D:(new from dSpData1D) n=5584, refcount: 1>
676
722
refcount: 1>
677
723
new_DM -- step: 3
678
Initializing Density Matrix...
679
DM filled with atomic data:
680
<dSpData2D:DM initialized from atoms
724
Re-using DM from previous geometries...
725
Number of DMs in history: 1
726
DM extrapolation coefficients:
727
1 1.00000
728
New DM after history re-use:
729
<dSpData2D:SpM extrapolated using coords
681
730
<sparsity:sparsity for geom step 3
682
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>
683
<dData2D:DM n=5584 m=1, refcount: 1>
731
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 9>
732
<dData2D:(temp array for extrapolation) n=5584 m=1, refcount: 1>
684
733
refcount: 1>
685
686
734
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
687
735
New grid distribution: 1
688
736
1 1: 24 1: 12 1: 6
719
767
Setting up quadratic distribution...
720
768
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
721
769
PhiOnMesh: Number of (b)points on node 0 = 1728
722
PhiOnMesh: nlist on node 0 = 32663
723
724
siesta: Eharris(eV) = -6829.957756
725
726
727
siesta: Eharris(eV) = -6829.957756
728
729
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
730
Geom step, scf iteration, dmax: 3 1 0.867993
770
PhiOnMesh: nlist on node 0 = 32679
771
772
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
773
scf: 1 -6828.542258 -6828.538352 -6828.573009 0.139454 -0.754621 2.426719
774
scf: 2 -6818.842440 -6825.713290 -6825.747947 0.199299 -1.828065 7.075177
775
scf: 3 -6829.586006 -6828.816199 -6828.850856 0.140192 -0.980689 0.091522
776
scf: 4 -6828.817331 -6828.817058 -6828.851715 0.002938 -0.968332 0.026532
777
scf: 5 -6828.817114 -6828.817087 -6828.851744 0.001387 -0.967918 0.017731
778
scf: 6 -6828.817116 -6828.817103 -6828.851760 0.001694 -0.967925 0.002453
779
scf: 7 -6828.817104 -6828.817103 -6828.851761 0.000268 -0.967844 0.000737
780
781
SCF Convergence by DM+H criterion
782
max |DM_out - DM_in| : 0.0002682490
783
max |H_out - H_in| (eV) : 0.0007373311
784
SCF cycle converged after 7 iterations
731
785
732
786
Using DM_out to compute the final energy and forces
733
787
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21
734
788
789
siesta: E_KS(eV) = -6828.8171
790
735
791
siesta: Atomic forces (eV/Ang):
736
792
----------------------------------------
737
Tot -0.000000 -0.000000 -0.000000
738
----------------------------------------
739
Max 4.526075
740
Res 0.795926 sqrt( Sum f_i^2 / 3N )
741
----------------------------------------
742
Max 4.526075 constrained
793
Tot 0.000000 -0.000000 0.000000
794
----------------------------------------
795
Max 4.412825
796
Res 0.777406 sqrt( Sum f_i^2 / 3N )
797
----------------------------------------
798
Max 4.412825 constrained
743
799
744
Stress-tensor-Voigt (kbar): -50.62 -50.62 -50.62 -8.97 -8.97 -8.97
745
(Free)E + p*V (eV/cell) -6787.9328
746
Target enthalpy (eV/cell) -6828.3968
800
Stress-tensor-Voigt (kbar): -52.93 -52.93 -52.93 -9.23 -9.23 -9.23
801
(Free)E + p*V (eV/cell) -6786.5411
802
Target enthalpy (eV/cell) -6828.8518
747
803
748
804
siesta: Stress tensor (static) (eV/Ang**3):
749
-0.031323 -0.005330 -0.005330
750
-0.005330 -0.031323 -0.005330
751
-0.005330 -0.005330 -0.031323
805
-0.032731 -0.005457 -0.005457
806
-0.005457 -0.032731 -0.005457
807
-0.005457 -0.005457 -0.032731
752
808
753
siesta: Pressure (static): 50.18596467 kBar
809
siesta: Pressure (static): 52.44073192 kBar
754
810
755
811
siesta: Stress tensor (total) (eV/Ang**3):
756
-0.031592 -0.005599 -0.005599
757
-0.005599 -0.031592 -0.005599
758
-0.005599 -0.005599 -0.031592
812
-0.033034 -0.005760 -0.005760
813
-0.005760 -0.033034 -0.005760
814
-0.005760 -0.005760 -0.033034
759
815
760
siesta: Pressure (total): 50.61671465 kBar
816
siesta: Pressure (total): 52.92681884 kBar
761
817
FIRE: istep, dt, firenpos, firealf, magv
762
FIRE: 3 2.5000 2 0.1000 0.0714
818
FIRE: 3 2.5000 2 0.1000 0.0741
763
819
764
siesta: Temp_ion = 180.078 K
820
siesta: Temp_ion = 194.140 K
765
821
766
822
====================================
767
823
Begin MD quenched step = 4
777
833
outcell: Cell volume (Ang**3) : 1280.8241
778
834
<dSpData1D:S at geom step 4
779
835
<sparsity:sparsity for geom step 4
780
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 7>
781
<dData1D:(new from dSpData1D) n=5584, refcount: 1>
836
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
837
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
782
838
refcount: 1>
783
839
new_DM -- step: 4
784
Initializing Density Matrix...
785
DM filled with atomic data:
786
<dSpData2D:DM initialized from atoms
840
Re-using DM from previous geometries...
841
Number of DMs in history: 1
842
DM extrapolation coefficients:
843
1 1.00000
844
New DM after history re-use:
845
<dSpData2D:SpM extrapolated using coords
787
846
<sparsity:sparsity for geom step 4
788
nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>
789
<dData2D:DM n=5584 m=1, refcount: 1>
847
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
848
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
790
849
refcount: 1>
791
792
850
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
793
851
New grid distribution: 1
794
852
1 1: 24 1: 12 1: 6
825
883
Setting up quadratic distribution...
826
884
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
827
885
PhiOnMesh: Number of (b)points on node 0 = 1728
828
PhiOnMesh: nlist on node 0 = 32635
829
830
siesta: Eharris(eV) = -6830.950067
831
832
833
siesta: Eharris(eV) = -6830.950067
834
835
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
836
Geom step, scf iteration, dmax: 4 1 0.875226
886
PhiOnMesh: nlist on node 0 = 32631
887
888
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
889
scf: 1 -6829.792902 -6829.579674 -6829.614331 0.126081 -0.927446 2.116227
890
scf: 2 -6821.580822 -6827.253603 -6827.288260 0.152375 -1.921901 6.095942
891
scf: 3 -6830.440880 -6829.816318 -6829.850976 0.109232 -1.149994 0.050066
892
scf: 4 -6829.816794 -6829.816670 -6829.851328 0.001472 -1.142028 0.019135
893
scf: 5 -6829.816713 -6829.816693 -6829.851350 0.000925 -1.141867 0.010947
894
scf: 6 -6829.816714 -6829.816704 -6829.851362 0.001091 -1.141687 0.000820
895
scf: 7 -6829.816705 -6829.816705 -6829.851362 0.000184 -1.141504 0.000481
896
897
SCF Convergence by DM+H criterion
898
max |DM_out - DM_in| : 0.0001836605
899
max |H_out - H_in| (eV) : 0.0004807811
900
SCF cycle converged after 7 iterations
837
901
838
902
Using DM_out to compute the final energy and forces
839
903
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
840
904
905
siesta: E_KS(eV) = -6829.8167
906
841
907
siesta: Atomic forces (eV/Ang):
842
908
----------------------------------------
843
Tot 0.000000 0.000000 -0.000000
844
----------------------------------------
845
Max 2.832778
846
Res 0.506290 sqrt( Sum f_i^2 / 3N )
847
----------------------------------------
848
Max 2.832778 constrained
909
Tot -0.000000 -0.000000 0.000000
910
----------------------------------------
911
Max 2.655038
912
Res 0.479737 sqrt( Sum f_i^2 / 3N )
913
----------------------------------------
914
Max 2.655038 constrained
849
915
850
Stress-tensor-Voigt (kbar): -50.71 -50.71 -50.71 -7.29 -7.29 -7.29
851
(Free)E + p*V (eV/cell) -6789.0214
852
Target enthalpy (eV/cell) -6829.5635
916
Stress-tensor-Voigt (kbar): -52.45 -52.45 -52.45 -7.32 -7.32 -7.32
917
(Free)E + p*V (eV/cell) -6787.9219
918
Target enthalpy (eV/cell) -6829.8514
853
919
854
920
siesta: Stress tensor (static) (eV/Ang**3):
855
-0.030883 -0.003780 -0.003780
856
-0.003780 -0.030883 -0.003780
857
-0.003780 -0.003780 -0.030883
921
-0.031906 -0.003743 -0.003743
922
-0.003743 -0.031906 -0.003743
923
-0.003743 -0.003743 -0.031906
858
924
859
siesta: Pressure (static): 49.48110211 kBar
925
siesta: Pressure (static): 51.12028328 kBar
860
926
861
927
siesta: Stress tensor (total) (eV/Ang**3):
862
-0.031653 -0.004548 -0.004548
863
-0.004548 -0.031653 -0.004548
864
-0.004548 -0.004548 -0.031653
928
-0.032736 -0.004572 -0.004572
929
-0.004572 -0.032736 -0.004572
930
-0.004572 -0.004572 -0.032736
865
931
866
siesta: Pressure (total): 50.71443036 kBar
932
siesta: Pressure (total): 52.44992206 kBar
867
933
FIRE: istep, dt, firenpos, firealf, magv
868
FIRE: 4 2.5000 3 0.1000 0.0918
934
FIRE: 4 2.5000 3 0.1000 0.0938
869
935
870
siesta: Temp_ion = 297.372 K
936
siesta: Temp_ion = 310.074 K
871
937
872
938
====================================
873
939
Begin MD quenched step = 5
887
953
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
888
954
refcount: 1>
889
955
new_DM -- step: 5
890
Initializing Density Matrix...
891
DM filled with atomic data:
892
<dSpData2D:DM initialized from atoms
956
Re-using DM from previous geometries...
957
Number of DMs in history: 1
958
DM extrapolation coefficients:
959
1 1.00000
960
New DM after history re-use:
961
<dSpData2D:SpM extrapolated using coords
893
962
<sparsity:sparsity for geom step 5
894
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
895
<dData2D:DM n=5616 m=1, refcount: 1>
963
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
964
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
896
965
refcount: 1>
897
898
966
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
899
967
New grid distribution: 1
900
968
1 1: 24 1: 12 1: 6
931
999
Setting up quadratic distribution...
932
1000
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
933
1001
PhiOnMesh: Number of (b)points on node 0 = 1728
934
PhiOnMesh: nlist on node 0 = 32555
935
936
siesta: Eharris(eV) = -6831.617899
937
938
939
siesta: Eharris(eV) = -6831.617899
940
941
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
942
Geom step, scf iteration, dmax: 5 1 0.885098
1002
PhiOnMesh: nlist on node 0 = 32579
1003
1004
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1005
scf: 1 -6830.884140 -6830.386632 -6830.421290 0.074483 -1.200710 0.868681
1006
scf: 2 -6828.257906 -6829.765217 -6829.799874 0.059994 -1.657144 2.810202
1007
scf: 3 -6830.605510 -6830.447443 -6830.482100 0.044673 -1.305676 0.023516
1008
scf: 4 -6830.447522 -6830.447487 -6830.482144 0.000340 -1.303730 0.006999
1009
scf: 5 -6830.447524 -6830.447507 -6830.482164 0.000394 -1.302837 0.001078
1010
scf: 6 -6830.447509 -6830.447508 -6830.482166 0.000090 -1.302498 0.000444
1011
1012
SCF Convergence by DM+H criterion
1013
max |DM_out - DM_in| : 0.0000897723
1014
max |H_out - H_in| (eV) : 0.0004438788
1015
SCF cycle converged after 6 iterations
943
1016
944
1017
Using DM_out to compute the final energy and forces
945
1018
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
946
1019
1020
siesta: E_KS(eV) = -6830.4475
1021
947
1022
siesta: Atomic forces (eV/Ang):
948
1023
----------------------------------------
949
Tot -0.000000 0.000000 0.000000
950
----------------------------------------
951
Max 1.311439
952
Res 0.269818 sqrt( Sum f_i^2 / 3N )
953
----------------------------------------
954
Max 1.311439 constrained
1024
Tot -0.000000 -0.000000 0.000000
1025
----------------------------------------
1026
Max 1.152558
1027
Res 0.254246 sqrt( Sum f_i^2 / 3N )
1028
----------------------------------------
1029
Max 1.152558 constrained
955
1030
956
Stress-tensor-Voigt (kbar): -51.14 -51.14 -51.14 -5.52 -5.52 -5.52
957
(Free)E + p*V (eV/cell) -6789.4407
958
Target enthalpy (eV/cell) -6830.3207
1031
Stress-tensor-Voigt (kbar): -52.80 -52.80 -52.80 -5.60 -5.60 -5.60
1032
(Free)E + p*V (eV/cell) -6788.2731
1033
Target enthalpy (eV/cell) -6830.4822
959
1034
960
1035
siesta: Stress tensor (static) (eV/Ang**3):
961
-0.030646 -0.002180 -0.002180
962
-0.002180 -0.030646 -0.002180
963
-0.002180 -0.002180 -0.030646
1036
-0.031629 -0.002179 -0.002179
1037
-0.002179 -0.031629 -0.002179
1038
-0.002179 -0.002179 -0.031629
964
1039
965
siesta: Pressure (static): 49.10052029 kBar
1040
siesta: Pressure (static): 50.67605210 kBar
966
1041
967
1042
siesta: Stress tensor (total) (eV/Ang**3):
968
-0.031917 -0.003446 -0.003446
969
-0.003446 -0.031917 -0.003446
970
-0.003446 -0.003446 -0.031917
1043
-0.032955 -0.003497 -0.003497
1044
-0.003497 -0.032955 -0.003497
1045
-0.003497 -0.003497 -0.032955
971
1046
972
siesta: Pressure (total): 51.13718269 kBar
1047
siesta: Pressure (total): 52.79970906 kBar
973
1048
FIRE: istep, dt, firenpos, firealf, magv
974
FIRE: 5 2.5000 4 0.1000 0.1034
1049
FIRE: 5 2.5000 4 0.1000 0.1046
975
1050
976
siesta: Temp_ion = 370.654 K
1051
siesta: Temp_ion = 376.264 K
977
1052
978
1053
====================================
979
1054
Begin MD quenched step = 6
993
1068
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
994
1069
refcount: 1>
995
1070
new_DM -- step: 6
996
Initializing Density Matrix...
997
DM filled with atomic data:
998
<dSpData2D:DM initialized from atoms
1071
Re-using DM from previous geometries...
1072
Number of DMs in history: 1
1073
DM extrapolation coefficients:
1074
1 1.00000
1075
New DM after history re-use:
1076
<dSpData2D:SpM extrapolated using coords
999
1077
<sparsity:sparsity for geom step 6
1000
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1001
<dData2D:DM n=5616 m=1, refcount: 1>
1078
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1079
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1002
1080
refcount: 1>
1003
1004
1081
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1005
1082
New grid distribution: 1
1006
1083
1 1: 24 1: 12 1: 6
1037
1114
Setting up quadratic distribution...
1038
1115
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1039
1116
PhiOnMesh: Number of (b)points on node 0 = 1728
1040
PhiOnMesh: nlist on node 0 = 32471
1041
1042
siesta: Eharris(eV) = -6831.908661
1043
1044
1045
siesta: Eharris(eV) = -6831.908661
1046
1047
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1048
Geom step, scf iteration, dmax: 6 1 0.886189
1117
PhiOnMesh: nlist on node 0 = 32519
1118
1119
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1120
scf: 1 -6831.050130 -6830.679095 -6830.713753 0.050684 -1.497623 0.563081
1121
scf: 2 -6830.596399 -6830.659356 -6830.694013 0.033965 -1.338645 0.841098
1122
scf: 3 -6830.696091 -6830.687869 -6830.722526 0.019484 -1.443610 0.074235
1123
scf: 4 -6830.688057 -6830.687981 -6830.722639 0.002177 -1.438757 0.020066
1124
scf: 5 -6830.688013 -6830.687998 -6830.722656 0.000768 -1.438289 0.010995
1125
scf: 6 -6830.688008 -6830.688004 -6830.722661 0.000585 -1.437398 0.000818
1126
1127
SCF Convergence by DM+H criterion
1128
max |DM_out - DM_in| : 0.0005852749
1129
max |H_out - H_in| (eV) : 0.0008179805
1130
SCF cycle converged after 6 iterations
1049
1131
1050
1132
Using DM_out to compute the final energy and forces
1051
1133
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1052
1134
1135
siesta: E_KS(eV) = -6830.6880
1136
1053
1137
siesta: Atomic forces (eV/Ang):
1054
1138
----------------------------------------
1055
1139
Tot 0.000000 0.000000 0.000000
1056
1140
----------------------------------------
1057
Max 0.570688
1058
Res 0.171253 sqrt( Sum f_i^2 / 3N )
1141
Max 0.562426
1142
Res 0.165192 sqrt( Sum f_i^2 / 3N )
1059
1143
----------------------------------------
1060
Max 0.570688 constrained
1144
Max 0.562426 constrained
1061
1145
1062
Stress-tensor-Voigt (kbar): -51.59 -51.59 -51.59 -3.98 -3.98 -3.98
1063
(Free)E + p*V (eV/cell) -6789.3906
1064
Target enthalpy (eV/cell) -6830.6307
1146
Stress-tensor-Voigt (kbar): -53.06 -53.06 -53.06 -3.88 -3.88 -3.88
1147
(Free)E + p*V (eV/cell) -6788.3084
1148
Target enthalpy (eV/cell) -6830.7227
1065
1149
1066
1150
siesta: Stress tensor (static) (eV/Ang**3):
1067
-0.030614 -0.000928 -0.000928
1068
-0.000928 -0.030614 -0.000928
1069
-0.000928 -0.000928 -0.030614
1151
-0.031506 -0.000856 -0.000856
1152
-0.000856 -0.031506 -0.000856
1153
-0.000856 -0.000856 -0.031506
1070
1154
1071
siesta: Pressure (static): 49.04909939 kBar
1155
siesta: Pressure (static): 50.47944003 kBar
1072
1156
1073
1157
siesta: Stress tensor (total) (eV/Ang**3):
1074
-0.032198 -0.002483 -0.002483
1075
-0.002483 -0.032198 -0.002483
1076
-0.002483 -0.002483 -0.032198
1158
-0.033115 -0.002420 -0.002420
1159
-0.002420 -0.033115 -0.002420
1160
-0.002420 -0.002420 -0.033115
1077
1161
1078
siesta: Pressure (total): 51.58765654 kBar
1162
siesta: Pressure (total): 53.05641855 kBar
1079
1163
FIRE: istep, dt, firenpos, firealf, magv
1080
FIRE: 6 2.5000 5 0.1000 0.1072
1164
FIRE: 6 2.5000 5 0.1000 0.1071
1081
1165
1082
siesta: Temp_ion = 359.355 K
1166
siesta: Temp_ion = 345.015 K
1083
1167
1084
1168
====================================
1085
1169
Begin MD quenched step = 7
1099
1183
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1100
1184
refcount: 1>
1101
1185
new_DM -- step: 7
1102
Initializing Density Matrix...
1103
DM filled with atomic data:
1104
<dSpData2D:DM initialized from atoms
1186
Re-using DM from previous geometries...
1187
Number of DMs in history: 1
1188
DM extrapolation coefficients:
1189
1 1.00000
1190
New DM after history re-use:
1191
<dSpData2D:SpM extrapolated using coords
1105
1192
<sparsity:sparsity for geom step 7
1106
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1107
<dData2D:DM n=5616 m=1, refcount: 1>
1193
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1194
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1108
1195
refcount: 1>
1109
1110
1196
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1111
1197
New grid distribution: 1
1112
1198
1 1: 24 1: 12 1: 6
1143
1229
Setting up quadratic distribution...
1144
1230
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1145
1231
PhiOnMesh: Number of (b)points on node 0 = 1728
1146
PhiOnMesh: nlist on node 0 = 32451
1147
1148
siesta: Eharris(eV) = -6831.933218
1149
1150
1151
siesta: Eharris(eV) = -6831.933218
1152
1153
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1154
Geom step, scf iteration, dmax: 7 1 0.873773
1232
PhiOnMesh: nlist on node 0 = 32463
1233
1234
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1235
scf: 1 -6830.555083 -6830.590281 -6830.624938 0.035431 -1.703786 1.508615
1236
scf: 2 -6828.581959 -6830.019830 -6830.054487 0.078152 -1.151497 3.343588
1237
scf: 3 -6830.816085 -6830.671156 -6830.705813 0.055201 -1.541391 0.169953
1238
scf: 4 -6830.672130 -6830.671776 -6830.706434 0.004560 -1.527878 0.037094
1239
scf: 5 -6830.671855 -6830.671822 -6830.706479 0.001802 -1.525660 0.007517
1240
scf: 6 -6830.671831 -6830.671827 -6830.706484 0.000408 -1.525331 0.002668
1241
scf: 7 -6830.671830 -6830.671828 -6830.706486 0.000246 -1.525041 0.000255
1242
1243
SCF Convergence by DM+H criterion
1244
max |DM_out - DM_in| : 0.0002463113
1245
max |H_out - H_in| (eV) : 0.0002552155
1246
SCF cycle converged after 7 iterations
1155
1247
1156
1248
Using DM_out to compute the final energy and forces
1157
1249
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1158
1250
1251
siesta: E_KS(eV) = -6830.6718
1252
1159
1253
siesta: Atomic forces (eV/Ang):
1160
1254
----------------------------------------
1161
Tot 0.000000 0.000000 0.000000
1162
----------------------------------------
1163
Max 0.506810
1164
Res 0.175920 sqrt( Sum f_i^2 / 3N )
1165
----------------------------------------
1166
Max 0.506810 constrained
1255
Tot 0.000000 0.000000 -0.000000
1256
----------------------------------------
1257
Max 0.673877
1258
Res 0.185260 sqrt( Sum f_i^2 / 3N )
1259
----------------------------------------
1260
Max 0.673877 constrained
1167
1261
1168
Stress-tensor-Voigt (kbar): -51.49 -51.49 -51.49 -2.91 -2.91 -2.91
1169
(Free)E + p*V (eV/cell) -6789.4651
1170
Target enthalpy (eV/cell) -6830.6304
1262
Stress-tensor-Voigt (kbar): -52.83 -52.83 -52.83 -2.82 -2.82 -2.82
1263
(Free)E + p*V (eV/cell) -6788.4738
1264
Target enthalpy (eV/cell) -6830.7065
1171
1265
1172
1266
siesta: Stress tensor (static) (eV/Ang**3):
1173
-0.030604 -0.000404 -0.000404
1174
-0.000404 -0.030604 -0.000404
1175
-0.000404 -0.000404 -0.030604
1267
-0.031498 -0.000440 -0.000440
1268
-0.000440 -0.031498 -0.000440
1269
-0.000440 -0.000440 -0.031498
1176
1270
1177
siesta: Pressure (static): 49.03288713 kBar
1271
siesta: Pressure (static): 50.46632017 kBar
1178
1272
1179
1273
siesta: Stress tensor (total) (eV/Ang**3):
1180
-0.032140 -0.001815 -0.001815
1181
-0.001815 -0.032140 -0.001815
1182
-0.001815 -0.001815 -0.032140
1274
-0.032973 -0.001761 -0.001761
1275
-0.001761 -0.032973 -0.001761
1276
-0.001761 -0.001761 -0.032973
1183
1277
1184
siesta: Pressure (total): 51.49406150 kBar
1278
siesta: Pressure (total): 52.82927688 kBar
1185
1279
FIRE: istep, dt, firenpos, firealf, magv
1186
1280
FIRE: 7 1.2500 0 0.1000 0.0000
1187
1281
1205
1299
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1206
1300
refcount: 1>
1207
1301
new_DM -- step: 8
1208
Initializing Density Matrix...
1209
DM filled with atomic data:
1210
<dSpData2D:DM initialized from atoms
1302
Re-using DM from previous geometries...
1303
Number of DMs in history: 1
1304
DM extrapolation coefficients:
1305
1 1.00000
1306
New DM after history re-use:
1307
<dSpData2D:SpM extrapolated using coords
1211
1308
<sparsity:sparsity for geom step 8
1212
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1213
<dData2D:DM n=5616 m=1, refcount: 1>
1309
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1310
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1214
1311
refcount: 1>
1215
1216
1312
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1217
1313
New grid distribution: 1
1218
1314
1 1: 24 1: 12 1: 6
1249
1345
Setting up quadratic distribution...
1250
1346
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1251
1347
PhiOnMesh: Number of (b)points on node 0 = 1728
1252
PhiOnMesh: nlist on node 0 = 32451
1253
1254
siesta: Eharris(eV) = -6831.942130
1255
1256
1257
siesta: Eharris(eV) = -6831.942130
1258
1259
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1260
Geom step, scf iteration, dmax: 8 1 0.872744
1348
PhiOnMesh: nlist on node 0 = 32455
1349
1350
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1351
scf: 1 -6830.682990 -6830.681684 -6830.716342 0.001279 -1.521401 0.016317
1352
scf: 2 -6830.681152 -6830.681543 -6830.716200 0.001471 -1.513125 0.039642
1353
scf: 3 -6830.681764 -6830.681719 -6830.716376 0.001011 -1.519215 0.002870
1354
scf: 4 -6830.681720 -6830.681719 -6830.716377 0.000122 -1.519187 0.001491
1355
scf: 5 -6830.681719 -6830.681719 -6830.716377 0.000076 -1.519248 0.000185
1356
1357
SCF Convergence by DM+H criterion
1358
max |DM_out - DM_in| : 0.0000763146
1359
max |H_out - H_in| (eV) : 0.0001845182
1360
SCF cycle converged after 5 iterations
1261
1361
1262
1362
Using DM_out to compute the final energy and forces
1263
1363
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1264
1364
1365
siesta: E_KS(eV) = -6830.6817
1366
1265
1367
siesta: Atomic forces (eV/Ang):
1266
1368
----------------------------------------
1267
Tot -0.000000 -0.000000 0.000000
1268
----------------------------------------
1269
Max 0.493405
1270
Res 0.171222 sqrt( Sum f_i^2 / 3N )
1271
----------------------------------------
1272
Max 0.493405 constrained
1369
Tot 0.000000 0.000000 -0.000000
1370
----------------------------------------
1371
Max 0.657923
1372
Res 0.180575 sqrt( Sum f_i^2 / 3N )
1373
----------------------------------------
1374
Max 0.657923 constrained
1273
1375
1274
Stress-tensor-Voigt (kbar): -49.02 -49.02 -49.02 -0.72 -0.72 -0.72
1275
(Free)E + p*V (eV/cell) -6791.4514
1276
Target enthalpy (eV/cell) -6830.6408
1376
Stress-tensor-Voigt (kbar): -50.46 -50.46 -50.46 -0.77 -0.77 -0.77
1377
(Free)E + p*V (eV/cell) -6790.3804
1378
Target enthalpy (eV/cell) -6830.7164
1277
1379
1278
1380
siesta: Stress tensor (static) (eV/Ang**3):
1279
-0.030597 -0.000447 -0.000447
1280
-0.000447 -0.030597 -0.000447
1281
-0.000447 -0.000447 -0.030597
1381
-0.031492 -0.000484 -0.000484
1382
-0.000484 -0.031492 -0.000484
1383
-0.000484 -0.000484 -0.031492
1282
1384
1283
siesta: Pressure (static): 49.02226445 kBar
1385
siesta: Pressure (static): 50.45666628 kBar
1284
1386
1285
1387
siesta: Stress tensor (total) (eV/Ang**3):
1286
-0.030597 -0.000447 -0.000447
1287
-0.000447 -0.030597 -0.000447
1288
-0.000447 -0.000447 -0.030597
1388
-0.031492 -0.000484 -0.000484
1389
-0.000484 -0.031492 -0.000484
1390
-0.000484 -0.000484 -0.031492
1289
1391
1290
siesta: Pressure (total): 49.02226445 kBar
1392
siesta: Pressure (total): 50.45666628 kBar
1291
1393
FIRE: istep, dt, firenpos, firealf, magv
1292
FIRE: 8 1.2500 1 0.1000 0.0027
1394
FIRE: 8 1.2500 1 0.1000 0.0029
1293
1395
1294
siesta: Temp_ion = 0.266 K
1396
siesta: Temp_ion = 0.295 K
1295
1397
1296
1398
====================================
1297
1399
Begin MD quenched step = 9
1311
1413
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1312
1414
refcount: 1>
1313
1415
new_DM -- step: 9
1314
Initializing Density Matrix...
1315
DM filled with atomic data:
1316
<dSpData2D:DM initialized from atoms
1416
Re-using DM from previous geometries...
1417
Number of DMs in history: 1
1418
DM extrapolation coefficients:
1419
1 1.00000
1420
New DM after history re-use:
1421
<dSpData2D:SpM extrapolated using coords
1317
1422
<sparsity:sparsity for geom step 9
1318
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1319
<dData2D:DM n=5616 m=1, refcount: 1>
1423
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1424
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1320
1425
refcount: 1>
1321
1322
1426
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1323
1427
New grid distribution: 1
1324
1428
1 1: 24 1: 12 1: 6
1355
1459
Setting up quadratic distribution...
1356
1460
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1357
1461
PhiOnMesh: Number of (b)points on node 0 = 1728
1358
PhiOnMesh: nlist on node 0 = 32451
1359
1360
siesta: Eharris(eV) = -6831.948527
1361
1362
1363
siesta: Eharris(eV) = -6831.948527
1364
1365
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1366
Geom step, scf iteration, dmax: 9 1 0.872656
1462
PhiOnMesh: nlist on node 0 = 32455
1463
1464
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1465
scf: 1 -6830.689700 -6830.688829 -6830.723487 0.000943 -1.516780 0.012145
1466
scf: 2 -6830.688532 -6830.688750 -6830.723408 0.001093 -1.510612 0.029604
1467
scf: 3 -6830.688874 -6830.688848 -6830.723506 0.000752 -1.515153 0.002144
1468
scf: 4 -6830.688849 -6830.688849 -6830.723506 0.000091 -1.515131 0.001098
1469
scf: 5 -6830.688849 -6830.688849 -6830.723506 0.000056 -1.515174 0.000128
1470
1471
SCF Convergence by DM+H criterion
1472
max |DM_out - DM_in| : 0.0000558061
1473
max |H_out - H_in| (eV) : 0.0001284192
1474
SCF cycle converged after 5 iterations
1367
1475
1368
1476
Using DM_out to compute the final energy and forces
1369
1477
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1370
1478
1479
siesta: E_KS(eV) = -6830.6888
1480
1371
1481
siesta: Atomic forces (eV/Ang):
1372
1482
----------------------------------------
1373
Tot -0.000000 -0.000000 0.000000
1374
----------------------------------------
1375
Max 0.478950
1376
Res 0.167371 sqrt( Sum f_i^2 / 3N )
1377
----------------------------------------
1378
Max 0.478950 constrained
1483
Tot 0.000000 -0.000000 0.000000
1484
----------------------------------------
1485
Max 0.646256
1486
Res 0.177350 sqrt( Sum f_i^2 / 3N )
1487
----------------------------------------
1488
Max 0.646256 constrained
1379
1489
1380
Stress-tensor-Voigt (kbar): -49.04 -49.04 -49.04 -0.78 -0.78 -0.78
1381
(Free)E + p*V (eV/cell) -6791.4473
1382
Target enthalpy (eV/cell) -6830.6482
1490
Stress-tensor-Voigt (kbar): -50.46 -50.46 -50.46 -0.81 -0.81 -0.81
1491
(Free)E + p*V (eV/cell) -6790.3886
1492
Target enthalpy (eV/cell) -6830.7235
1383
1493
1384
1494
siesta: Stress tensor (static) (eV/Ang**3):
1385
-0.030605 -0.000489 -0.000489
1386
-0.000489 -0.030605 -0.000489
1387
-0.000489 -0.000489 -0.030605
1495
-0.031490 -0.000507 -0.000507
1496
-0.000507 -0.031490 -0.000507
1497
-0.000507 -0.000507 -0.031490
1388
1498
1389
siesta: Pressure (static): 49.03491705 kBar
1499
siesta: Pressure (static): 50.45323002 kBar
1390
1500
1391
1501
siesta: Stress tensor (total) (eV/Ang**3):
1392
-0.030606 -0.000489 -0.000489
1393
-0.000489 -0.030606 -0.000489
1394
-0.000489 -0.000489 -0.030606
1502
-0.031491 -0.000508 -0.000508
1503
-0.000508 -0.031491 -0.000508
1504
-0.000508 -0.000508 -0.031491
1395
1505
1396
siesta: Pressure (total): 49.03673697 kBar
1506
siesta: Pressure (total): 50.45525120 kBar
1397
1507
FIRE: istep, dt, firenpos, firealf, magv
1398
FIRE: 9 1.2500 2 0.1000 0.0054
1508
FIRE: 9 1.2500 2 0.1000 0.0057
1399
1509
1400
siesta: Temp_ion = 1.037 K
1510
siesta: Temp_ion = 1.155 K
1401
1511
1402
1512
====================================
1403
1513
Begin MD quenched step = 10
1417
1527
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1418
1528
refcount: 1>
1419
1529
new_DM -- step: 10
1420
Initializing Density Matrix...
1421
DM filled with atomic data:
1422
<dSpData2D:DM initialized from atoms
1530
Re-using DM from previous geometries...
1531
Number of DMs in history: 1
1532
DM extrapolation coefficients:
1533
1 1.00000
1534
New DM after history re-use:
1535
<dSpData2D:SpM extrapolated using coords
1423
1536
<sparsity:sparsity for geom step 10
1424
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1425
<dData2D:DM n=5616 m=1, refcount: 1>
1537
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1538
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1426
1539
refcount: 1>
1427
1428
1540
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1429
1541
New grid distribution: 1
1430
1542
1 1: 24 1: 12 1: 6
1461
1573
Setting up quadratic distribution...
1462
1574
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1463
1575
PhiOnMesh: Number of (b)points on node 0 = 1728
1464
PhiOnMesh: nlist on node 0 = 32451
1465
1466
siesta: Eharris(eV) = -6831.958755
1467
1468
1469
siesta: Eharris(eV) = -6831.958755
1470
1471
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1472
Geom step, scf iteration, dmax: 10 1 0.872508
1576
PhiOnMesh: nlist on node 0 = 32447
1577
1578
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1579
scf: 1 -6830.701418 -6830.700265 -6830.734922 0.001561 -1.511155 0.020543
1580
scf: 2 -6830.699402 -6830.700034 -6830.734691 0.001835 -1.500670 0.050582
1581
scf: 3 -6830.700392 -6830.700319 -6830.734976 0.001267 -1.508403 0.003596
1582
scf: 4 -6830.700320 -6830.700320 -6830.734977 0.000152 -1.508369 0.001837
1583
scf: 5 -6830.700320 -6830.700320 -6830.734977 0.000095 -1.508441 0.000196
1584
1585
SCF Convergence by DM+H criterion
1586
max |DM_out - DM_in| : 0.0000950538
1587
max |H_out - H_in| (eV) : 0.0001963632
1588
SCF cycle converged after 5 iterations
1473
1589
1474
1590
Using DM_out to compute the final energy and forces
1475
1591
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1476
1592
1593
siesta: E_KS(eV) = -6830.7003
1594
1477
1595
siesta: Atomic forces (eV/Ang):
1478
1596
----------------------------------------
1479
Tot -0.000000 -0.000000 0.000000
1480
----------------------------------------
1481
Max 0.462505
1482
Res 0.161034 sqrt( Sum f_i^2 / 3N )
1483
----------------------------------------
1484
Max 0.462505 constrained
1597
Tot -0.000000 -0.000000 -0.000000
1598
----------------------------------------
1599
Max 0.623597
1600
Res 0.171224 sqrt( Sum f_i^2 / 3N )
1601
----------------------------------------
1602
Max 0.623597 constrained
1485
1603
1486
Stress-tensor-Voigt (kbar): -49.16 -49.16 -49.16 -0.99 -0.99 -0.99
1487
(Free)E + p*V (eV/cell) -6791.3606
1488
Target enthalpy (eV/cell) -6830.6602
1604
Stress-tensor-Voigt (kbar): -50.41 -50.41 -50.41 -0.92 -0.92 -0.92
1605
(Free)E + p*V (eV/cell) -6790.4359
1606
Target enthalpy (eV/cell) -6830.7350
1489
1607
1490
1608
siesta: Stress tensor (static) (eV/Ang**3):
1491
-0.030679 -0.000616 -0.000616
1492
-0.000616 -0.030679 -0.000616
1493
-0.000616 -0.000616 -0.030679
1609
-0.031458 -0.000570 -0.000570
1610
-0.000570 -0.031458 -0.000570
1611
-0.000570 -0.000570 -0.031458
1494
1612
1495
siesta: Pressure (static): 49.15304342 kBar
1613
siesta: Pressure (static): 50.40257118 kBar
1496
1614
1497
1615
siesta: Stress tensor (total) (eV/Ang**3):
1498
-0.030683 -0.000616 -0.000616
1499
-0.000616 -0.030683 -0.000616
1500
-0.000616 -0.000616 -0.030683
1616
-0.031463 -0.000571 -0.000571
1617
-0.000571 -0.031463 -0.000571
1618
-0.000571 -0.000571 -0.031463
1501
1619
1502
siesta: Pressure (total): 49.16014475 kBar
1620
siesta: Pressure (total): 50.41048190 kBar
1503
1621
FIRE: istep, dt, firenpos, firealf, magv
1504
FIRE: 10 1.2500 3 0.1000 0.0080
1622
FIRE: 10 1.2500 3 0.1000 0.0085
1505
1623
1506
siesta: Temp_ion = 2.268 K
1624
siesta: Temp_ion = 2.535 K
1507
1625
1508
1626
====================================
1509
1627
Begin MD quenched step = 11
1523
1641
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1524
1642
refcount: 1>
1525
1643
new_DM -- step: 11
1526
Initializing Density Matrix...
1527
DM filled with atomic data:
1528
<dSpData2D:DM initialized from atoms
1644
Re-using DM from previous geometries...
1645
Number of DMs in history: 1
1646
DM extrapolation coefficients:
1647
1 1.00000
1648
New DM after history re-use:
1649
<dSpData2D:SpM extrapolated using coords
1529
1650
<sparsity:sparsity for geom step 11
1530
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1531
<dData2D:DM n=5616 m=1, refcount: 1>
1651
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1652
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1532
1653
refcount: 1>
1533
1534
1654
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1535
1655
New grid distribution: 1
1536
1656
1 1: 24 1: 12 1: 6
1567
1687
Setting up quadratic distribution...
1568
1688
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1569
1689
PhiOnMesh: Number of (b)points on node 0 = 1728
1570
PhiOnMesh: nlist on node 0 = 32451
1571
1572
siesta: Eharris(eV) = -6831.972084
1573
1574
1575
siesta: Eharris(eV) = -6831.972084
1576
1577
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1578
Geom step, scf iteration, dmax: 11 1 0.872301
1690
PhiOnMesh: nlist on node 0 = 32455
1691
1692
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1693
scf: 1 -6830.716400 -6830.715339 -6830.749996 0.002166 -1.503058 0.029113
1694
scf: 2 -6830.713573 -6830.714863 -6830.749521 0.002581 -1.488105 0.072435
1695
scf: 3 -6830.715592 -6830.715445 -6830.750102 0.001787 -1.499150 0.004989
1696
scf: 4 -6830.715447 -6830.715446 -6830.750104 0.000209 -1.499106 0.002557
1697
scf: 5 -6830.715447 -6830.715447 -6830.750104 0.000134 -1.499206 0.000254
1698
1699
SCF Convergence by DM+H criterion
1700
max |DM_out - DM_in| : 0.0001340205
1701
max |H_out - H_in| (eV) : 0.0002544334
1702
SCF cycle converged after 5 iterations
1579
1703
1580
1704
Using DM_out to compute the final energy and forces
1581
1705
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1582
1706
1707
siesta: E_KS(eV) = -6830.7154
1708
1583
1709
siesta: Atomic forces (eV/Ang):
1584
1710
----------------------------------------
1585
1711
Tot -0.000000 -0.000000 -0.000000
1586
1712
----------------------------------------
1587
Max 0.436203
1588
Res 0.148851 sqrt( Sum f_i^2 / 3N )
1713
Max 0.597537
1714
Res 0.162670 sqrt( Sum f_i^2 / 3N )
1589
1715
----------------------------------------
1590
Max 0.436203 constrained
1716
Max 0.597537 constrained
1591
1717
1592
Stress-tensor-Voigt (kbar): -49.07 -49.07 -49.07 -1.10 -1.10 -1.10
1593
(Free)E + p*V (eV/cell) -6791.4451
1594
Target enthalpy (eV/cell) -6830.6758
1718
Stress-tensor-Voigt (kbar): -50.53 -50.53 -50.53 -0.97 -0.97 -0.97
1719
(Free)E + p*V (eV/cell) -6790.3587
1720
Target enthalpy (eV/cell) -6830.7501
1595
1721
1596
1722
siesta: Stress tensor (static) (eV/Ang**3):
1597
-0.030620 -0.000684 -0.000684
1598
-0.000684 -0.030620 -0.000684
1599
-0.000684 -0.000684 -0.030620
1723
-0.031525 -0.000604 -0.000604
1724
-0.000604 -0.031525 -0.000604
1725
-0.000604 -0.000604 -0.031525
1600
1726
1601
siesta: Pressure (static): 49.05841690 kBar
1727
siesta: Pressure (static): 50.50860143 kBar
1602
1728
1603
1729
siesta: Stress tensor (total) (eV/Ang**3):
1604
-0.030629 -0.000685 -0.000685
1605
-0.000685 -0.030629 -0.000685
1606
-0.000685 -0.000685 -0.030629
1730
-0.031535 -0.000607 -0.000607
1731
-0.000607 -0.031535 -0.000607
1732
-0.000607 -0.000607 -0.031535
1607
1733
1608
siesta: Pressure (total): 49.07394746 kBar
1734
siesta: Pressure (total): 50.52596565 kBar
1609
1735
FIRE: istep, dt, firenpos, firealf, magv
1610
FIRE: 11 1.2500 4 0.1000 0.0105
1736
FIRE: 11 1.2500 4 0.1000 0.0111
1611
1737
1612
siesta: Temp_ion = 3.864 K
1738
siesta: Temp_ion = 4.359 K
1613
1739
1614
1740
====================================
1615
1741
Begin MD quenched step = 12
1629
1755
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1630
1756
refcount: 1>
1631
1757
new_DM -- step: 12
1632
Initializing Density Matrix...
1633
DM filled with atomic data:
1634
<dSpData2D:DM initialized from atoms
1758
Re-using DM from previous geometries...
1759
Number of DMs in history: 1
1760
DM extrapolation coefficients:
1761
1 1.00000
1762
New DM after history re-use:
1763
<dSpData2D:SpM extrapolated using coords
1635
1764
<sparsity:sparsity for geom step 12
1636
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1637
<dData2D:DM n=5616 m=1, refcount: 1>
1765
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1766
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1638
1767
refcount: 1>
1639
1640
1768
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1641
1769
New grid distribution: 1
1642
1770
1 1: 24 1: 12 1: 6
1673
1801
Setting up quadratic distribution...
1674
1802
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1675
1803
PhiOnMesh: Number of (b)points on node 0 = 1728
1676
PhiOnMesh: nlist on node 0 = 32459
1677
1678
siesta: Eharris(eV) = -6831.987540
1679
1680
1681
siesta: Eharris(eV) = -6831.987540
1682
1683
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1684
Geom step, scf iteration, dmax: 12 1 0.872031
1804
PhiOnMesh: nlist on node 0 = 32463
1805
1806
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1807
scf: 1 -6830.733551 -6830.733061 -6830.767718 0.002702 -1.492200 0.037293
1808
scf: 2 -6830.730077 -6830.732254 -6830.766911 0.003279 -1.473017 0.094022
1809
scf: 3 -6830.733481 -6830.733235 -6830.767892 0.002280 -1.487237 0.006530
1810
scf: 4 -6830.733238 -6830.733237 -6830.767894 0.000271 -1.487196 0.003303
1811
scf: 5 -6830.733237 -6830.733237 -6830.767895 0.000176 -1.487328 0.000293
1812
1813
SCF Convergence by DM+H criterion
1814
max |DM_out - DM_in| : 0.0001757687
1815
max |H_out - H_in| (eV) : 0.0002929460
1816
SCF cycle converged after 5 iterations
1685
1817
1686
1818
Using DM_out to compute the final energy and forces
1687
1819
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1688
1820
1821
siesta: E_KS(eV) = -6830.7332
1822
1689
1823
siesta: Atomic forces (eV/Ang):
1690
1824
----------------------------------------
1691
Tot -0.000000 -0.000000 0.000000
1692
----------------------------------------
1693
Max 0.400658
1694
Res 0.138629 sqrt( Sum f_i^2 / 3N )
1695
----------------------------------------
1696
Max 0.400658 constrained
1825
Tot 0.000000 -0.000000 -0.000000
1826
----------------------------------------
1827
Max 0.544685
1828
Res 0.150060 sqrt( Sum f_i^2 / 3N )
1829
----------------------------------------
1830
Max 0.544685 constrained
1697
1831
1698
Stress-tensor-Voigt (kbar): -48.99 -48.99 -48.99 -1.22 -1.22 -1.22
1699
(Free)E + p*V (eV/cell) -6791.5344
1700
Target enthalpy (eV/cell) -6830.6940
1832
Stress-tensor-Voigt (kbar): -50.52 -50.52 -50.52 -1.14 -1.14 -1.14
1833
(Free)E + p*V (eV/cell) -6790.3825
1834
Target enthalpy (eV/cell) -6830.7679
1701
1835
1702
1836
siesta: Stress tensor (static) (eV/Ang**3):
1703
-0.030557 -0.000762 -0.000762
1704
-0.000762 -0.030557 -0.000762
1705
-0.000762 -0.000762 -0.030557
1837
-0.031512 -0.000705 -0.000705
1838
-0.000705 -0.031512 -0.000705
1839
-0.000705 -0.000705 -0.031512
1706
1840
1707
siesta: Pressure (static): 48.95865270 kBar
1841
siesta: Pressure (static): 50.48863629 kBar
1708
1842
1709
1843
siesta: Stress tensor (total) (eV/Ang**3):
1710
-0.030574 -0.000763 -0.000763
1711
-0.000763 -0.030574 -0.000763
1712
-0.000763 -0.000763 -0.030574
1844
-0.031531 -0.000711 -0.000711
1845
-0.000711 -0.031531 -0.000711
1846
-0.000711 -0.000711 -0.031531
1713
1847
1714
siesta: Pressure (total): 48.98511738 kBar
1848
siesta: Pressure (total): 50.51848980 kBar
1715
1849
FIRE: istep, dt, firenpos, firealf, magv
1716
FIRE: 12 1.2500 5 0.1000 0.0127
1850
FIRE: 12 1.2500 5 0.1000 0.0136
1717
1851
1718
siesta: Temp_ion = 5.721 K
1852
siesta: Temp_ion = 6.510 K
1719
1853
1720
1854
====================================
1721
1855
Begin MD quenched step = 13
1735
1869
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1736
1870
refcount: 1>
1737
1871
new_DM -- step: 13
1738
Initializing Density Matrix...
1739
DM filled with atomic data:
1740
<dSpData2D:DM initialized from atoms
1872
Re-using DM from previous geometries...
1873
Number of DMs in history: 1
1874
DM extrapolation coefficients:
1875
1 1.00000
1876
New DM after history re-use:
1877
<dSpData2D:SpM extrapolated using coords
1741
1878
<sparsity:sparsity for geom step 13
1742
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1743
<dData2D:DM n=5616 m=1, refcount: 1>
1879
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1880
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1744
1881
refcount: 1>
1745
1746
1882
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1747
1883
New grid distribution: 1
1748
1884
1 1: 24 1: 12 1: 6
1779
1915
Setting up quadratic distribution...
1780
1916
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1781
1917
PhiOnMesh: Number of (b)points on node 0 = 1728
1782
PhiOnMesh: nlist on node 0 = 32459
1783
1784
siesta: Eharris(eV) = -6832.004384
1785
1786
1787
siesta: Eharris(eV) = -6832.004384
1788
1789
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1790
Geom step, scf iteration, dmax: 13 1 0.871700
1918
PhiOnMesh: nlist on node 0 = 32455
1919
1920
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1921
scf: 1 -6830.751922 -6830.752521 -6830.787179 0.003270 -1.479177 0.046339
1922
scf: 2 -6830.747757 -6830.751222 -6830.785879 0.004027 -1.455150 0.118716
1923
scf: 3 -6830.753172 -6830.752784 -6830.787442 0.002815 -1.473007 0.007942
1924
scf: 4 -6830.752790 -6830.752788 -6830.787445 0.000326 -1.472969 0.004013
1925
scf: 5 -6830.752789 -6830.752788 -6830.787445 0.000217 -1.473130 0.000312
1926
1927
SCF Convergence by DM+H criterion
1928
max |DM_out - DM_in| : 0.0002170822
1929
max |H_out - H_in| (eV) : 0.0003123568
1930
SCF cycle converged after 5 iterations
1791
1931
1792
1932
Using DM_out to compute the final energy and forces
1793
1933
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1794
1934
1935
siesta: E_KS(eV) = -6830.7528
1936
1795
1937
siesta: Atomic forces (eV/Ang):
1796
1938
----------------------------------------
1797
Tot 0.000000 0.000000 0.000000
1798
----------------------------------------
1799
Max 0.364911
1800
Res 0.126786 sqrt( Sum f_i^2 / 3N )
1801
----------------------------------------
1802
Max 0.364911 constrained
1939
Tot -0.000000 -0.000000 0.000000
1940
----------------------------------------
1941
Max 0.494225
1942
Res 0.137603 sqrt( Sum f_i^2 / 3N )
1943
----------------------------------------
1944
Max 0.494225 constrained
1803
1945
1804
Stress-tensor-Voigt (kbar): -49.08 -49.08 -49.08 -1.37 -1.37 -1.37
1805
(Free)E + p*V (eV/cell) -6791.4809
1806
Target enthalpy (eV/cell) -6830.7140
1946
Stress-tensor-Voigt (kbar): -50.52 -50.52 -50.52 -1.33 -1.33 -1.33
1947
(Free)E + p*V (eV/cell) -6790.4020
1948
Target enthalpy (eV/cell) -6830.7874
1807
1949
1808
1950
siesta: Stress tensor (static) (eV/Ang**3):
1809
-0.030607 -0.000852 -0.000852
1810
-0.000852 -0.030607 -0.000852
1811
-0.000852 -0.000852 -0.030607
1951
-0.031503 -0.000821 -0.000821
1952
-0.000821 -0.031503 -0.000821
1953
-0.000821 -0.000821 -0.031503
1812
1954
1813
siesta: Pressure (static): 49.03780580 kBar
1955
siesta: Pressure (static): 50.47387116 kBar
1814
1956
1815
1957
siesta: Stress tensor (total) (eV/Ang**3):
1816
-0.030631 -0.000854 -0.000854
1817
-0.000854 -0.030631 -0.000854
1818
-0.000854 -0.000854 -0.030631
1958
-0.031531 -0.000829 -0.000829
1959
-0.000829 -0.031531 -0.000829
1960
-0.000829 -0.000829 -0.031531
1819
1961
1820
siesta: Pressure (total): 49.07698976 kBar
1962
siesta: Pressure (total): 50.51845844 kBar
1821
1963
FIRE: istep, dt, firenpos, firealf, magv
1822
FIRE: 13 1.2500 6 0.1000 0.0148
1964
FIRE: 13 1.2500 6 0.1000 0.0158
1823
1965
1824
siesta: Temp_ion = 7.751 K
1966
siesta: Temp_ion = 8.864 K
1825
1967
1826
1968
====================================
1827
1969
Begin MD quenched step = 14
1841
1983
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1842
1984
refcount: 1>
1843
1985
new_DM -- step: 14
1844
Initializing Density Matrix...
1845
DM filled with atomic data:
1846
<dSpData2D:DM initialized from atoms
1986
Re-using DM from previous geometries...
1987
Number of DMs in history: 1
1988
DM extrapolation coefficients:
1989
1 1.00000
1990
New DM after history re-use:
1991
<dSpData2D:SpM extrapolated using coords
1847
1992
<sparsity:sparsity for geom step 14
1848
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1849
<dData2D:DM n=5616 m=1, refcount: 1>
1993
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
1994
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1850
1995
refcount: 1>
1851
1852
1996
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1853
1997
New grid distribution: 1
1854
1998
1 1: 24 1: 12 1: 6
1885
2029
Setting up quadratic distribution...
1886
2030
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1887
2031
PhiOnMesh: Number of (b)points on node 0 = 1728
1888
PhiOnMesh: nlist on node 0 = 32475
1889
1890
siesta: Eharris(eV) = -6832.021925
1891
1892
1893
siesta: Eharris(eV) = -6832.021925
1894
1895
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1896
Geom step, scf iteration, dmax: 14 1 0.871301
2032
PhiOnMesh: nlist on node 0 = 32439
2033
2034
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2035
scf: 1 -6830.770533 -6830.772762 -6830.807420 0.003807 -1.464307 0.056086
2036
scf: 2 -6830.765496 -6830.770763 -6830.805421 0.004808 -1.434913 0.146288
2037
scf: 3 -6830.773723 -6830.773139 -6830.807796 0.003381 -1.456814 0.009195
2038
scf: 4 -6830.773146 -6830.773143 -6830.807801 0.000372 -1.456781 0.004669
2039
scf: 5 -6830.773145 -6830.773144 -6830.807801 0.000256 -1.456969 0.000318
2040
2041
SCF Convergence by DM+H criterion
2042
max |DM_out - DM_in| : 0.0002563881
2043
max |H_out - H_in| (eV) : 0.0003178585
2044
SCF cycle converged after 5 iterations
1897
2045
1898
2046
Using DM_out to compute the final energy and forces
1899
2047
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1900
2048
2049
siesta: E_KS(eV) = -6830.7731
2050
1901
2051
siesta: Atomic forces (eV/Ang):
1902
2052
----------------------------------------
1903
Tot -0.000000 -0.000000 0.000000
1904
----------------------------------------
1905
Max 0.327533
1906
Res 0.114561 sqrt( Sum f_i^2 / 3N )
1907
----------------------------------------
1908
Max 0.327533 constrained
2053
Tot 0.000000 -0.000000 0.000000
2054
----------------------------------------
2055
Max 0.437181
2056
Res 0.121024 sqrt( Sum f_i^2 / 3N )
2057
----------------------------------------
2058
Max 0.437181 constrained
1909
2059
1910
Stress-tensor-Voigt (kbar): -49.10 -49.10 -49.10 -1.53 -1.53 -1.53
1911
(Free)E + p*V (eV/cell) -6791.4850
1912
Target enthalpy (eV/cell) -6830.7350
2060
Stress-tensor-Voigt (kbar): -50.49 -50.49 -50.49 -1.56 -1.56 -1.56
2061
(Free)E + p*V (eV/cell) -6790.4473
2062
Target enthalpy (eV/cell) -6830.8078
1913
2063
1914
2064
siesta: Stress tensor (static) (eV/Ang**3):
1915
-0.030611 -0.000953 -0.000953
1916
-0.000953 -0.030611 -0.000953
1917
-0.000953 -0.000953 -0.030611
2065
-0.031473 -0.000961 -0.000961
2066
-0.000961 -0.031473 -0.000961
2067
-0.000961 -0.000961 -0.031473
1918
2068
1919
siesta: Pressure (static): 49.04503436 kBar
2069
siesta: Pressure (static): 50.42655434 kBar
1920
2070
1921
2071
siesta: Stress tensor (total) (eV/Ang**3):
1922
-0.030644 -0.000957 -0.000957
1923
-0.000957 -0.030644 -0.000957
1924
-0.000957 -0.000957 -0.030644
2072
-0.031511 -0.000973 -0.000973
2073
-0.000973 -0.031511 -0.000973
2074
-0.000973 -0.000973 -0.031511
1925
2075
1926
siesta: Pressure (total): 49.09812181 kBar
2076
siesta: Pressure (total): 50.48725940 kBar
1927
2077
FIRE: istep, dt, firenpos, firealf, magv
1928
FIRE: 14 1.3750 7 0.0990 0.0167
2078
FIRE: 14 1.3750 7 0.0990 0.0179
1929
2079
1930
siesta: Temp_ion = 9.851 K
2080
siesta: Temp_ion = 11.267 K
1931
2081
1932
2082
====================================
1933
2083
Begin MD quenched step = 15
1947
2097
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
1948
2098
refcount: 1>
1949
2099
new_DM -- step: 15
1950
Initializing Density Matrix...
1951
DM filled with atomic data:
1952
<dSpData2D:DM initialized from atoms
2100
Re-using DM from previous geometries...
2101
Number of DMs in history: 1
2102
DM extrapolation coefficients:
2103
1 1.00000
2104
New DM after history re-use:
2105
<dSpData2D:SpM extrapolated using coords
1953
2106
<sparsity:sparsity for geom step 15
1954
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
1955
<dData2D:DM n=5616 m=1, refcount: 1>
2107
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2108
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
1956
2109
refcount: 1>
1957
1958
2110
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
1959
2111
New grid distribution: 1
1960
2112
1 1: 24 1: 12 1: 6
1991
2143
Setting up quadratic distribution...
1992
2144
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
1993
2145
PhiOnMesh: Number of (b)points on node 0 = 1728
1994
PhiOnMesh: nlist on node 0 = 32471
1995
1996
siesta: Eharris(eV) = -6832.040807
1997
1998
1999
siesta: Eharris(eV) = -6832.040807
2000
2001
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2002
Geom step, scf iteration, dmax: 15 1 0.870781
2146
PhiOnMesh: nlist on node 0 = 32431
2147
2148
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2149
scf: 1 -6830.788761 -6830.793811 -6830.828468 0.004637 -1.446950 0.071887
2150
scf: 2 -6830.781198 -6830.790311 -6830.824968 0.006063 -1.408926 0.193421
2151
scf: 3 -6830.795421 -6830.794422 -6830.829080 0.004296 -1.437363 0.011283
2152
scf: 4 -6830.794433 -6830.794428 -6830.829086 0.000449 -1.437348 0.005762
2153
scf: 5 -6830.794430 -6830.794429 -6830.829087 0.000321 -1.437585 0.000344
2154
2155
SCF Convergence by DM+H criterion
2156
max |DM_out - DM_in| : 0.0003205865
2157
max |H_out - H_in| (eV) : 0.0003444532
2158
SCF cycle converged after 5 iterations
2003
2159
2004
2160
Using DM_out to compute the final energy and forces
2005
2161
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2006
2162
2163
siesta: E_KS(eV) = -6830.7944
2164
2007
2165
siesta: Atomic forces (eV/Ang):
2008
2166
----------------------------------------
2009
Tot 0.000000 0.000000 0.000000
2010
----------------------------------------
2011
Max 0.278344
2012
Res 0.097670 sqrt( Sum f_i^2 / 3N )
2013
----------------------------------------
2014
Max 0.278344 constrained
2167
Tot -0.000000 -0.000000 0.000000
2168
----------------------------------------
2169
Max 0.374990
2170
Res 0.105608 sqrt( Sum f_i^2 / 3N )
2171
----------------------------------------
2172
Max 0.374990 constrained
2015
2173
2016
Stress-tensor-Voigt (kbar): -48.93 -48.93 -48.93 -1.83 -1.83 -1.83
2017
(Free)E + p*V (eV/cell) -6791.6446
2018
Target enthalpy (eV/cell) -6830.7579
2174
Stress-tensor-Voigt (kbar): -50.65 -50.65 -50.65 -1.90 -1.90 -1.90
2175
(Free)E + p*V (eV/cell) -6790.3347
2176
Target enthalpy (eV/cell) -6830.8291
2019
2177
2020
2178
siesta: Stress tensor (static) (eV/Ang**3):
2021
-0.030496 -0.001137 -0.001137
2022
-0.001137 -0.030496 -0.001137
2023
-0.001137 -0.001137 -0.030496
2179
-0.031568 -0.001170 -0.001170
2180
-0.001170 -0.031568 -0.001170
2181
-0.001170 -0.001170 -0.031568
2024
2182
2025
siesta: Pressure (static): 48.85980092 kBar
2183
siesta: Pressure (static): 50.57766569 kBar
2026
2184
2027
2185
siesta: Stress tensor (total) (eV/Ang**3):
2028
-0.030538 -0.001142 -0.001142
2029
-0.001142 -0.030538 -0.001142
2030
-0.001142 -0.001142 -0.030538
2186
-0.031616 -0.001186 -0.001186
2187
-0.001186 -0.031616 -0.001186
2188
-0.001186 -0.001186 -0.031616
2031
2189
2032
siesta: Pressure (total): 48.92727226 kBar
2190
siesta: Pressure (total): 50.65482888 kBar
2033
2191
FIRE: istep, dt, firenpos, firealf, magv
2034
FIRE: 15 1.5125 8 0.0980 0.0185
2192
FIRE: 15 1.5125 8 0.0980 0.0198
2035
2193
2036
siesta: Temp_ion = 12.086 K
2194
siesta: Temp_ion = 13.818 K
2037
2195
2038
2196
====================================
2039
2197
Begin MD quenched step = 16
2053
2211
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2054
2212
refcount: 1>
2055
2213
new_DM -- step: 16
2056
Initializing Density Matrix...
2057
DM filled with atomic data:
2058
<dSpData2D:DM initialized from atoms
2214
Re-using DM from previous geometries...
2215
Number of DMs in history: 1
2216
DM extrapolation coefficients:
2217
1 1.00000
2218
New DM after history re-use:
2219
<dSpData2D:SpM extrapolated using coords
2059
2220
<sparsity:sparsity for geom step 16
2060
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2061
<dData2D:DM n=5616 m=1, refcount: 1>
2221
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2222
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2062
2223
refcount: 1>
2063
2064
2224
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2065
2225
New grid distribution: 1
2066
2226
1 1: 24 1: 12 1: 6
2097
2257
Setting up quadratic distribution...
2098
2258
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2099
2259
PhiOnMesh: Number of (b)points on node 0 = 1728
2100
PhiOnMesh: nlist on node 0 = 32455
2101
2102
siesta: Eharris(eV) = -6832.059579
2103
2104
2105
siesta: Eharris(eV) = -6832.059579
2106
2107
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2108
Geom step, scf iteration, dmax: 16 1 0.870104
2260
PhiOnMesh: nlist on node 0 = 32431
2261
2262
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2263
scf: 1 -6830.805144 -6830.814724 -6830.849381 0.005749 -1.426632 0.092920
2264
scf: 2 -6830.792283 -6830.808443 -6830.843101 0.007705 -1.376909 0.263819
2265
scf: 3 -6830.817489 -6830.815738 -6830.850395 0.005506 -1.414232 0.013763
2266
scf: 4 -6830.815753 -6830.815746 -6830.850404 0.000539 -1.414242 0.007076
2267
scf: 5 -6830.815749 -6830.815748 -6830.850405 0.000397 -1.414539 0.000368
2268
2269
SCF Convergence by DM+H criterion
2270
max |DM_out - DM_in| : 0.0003972984
2271
max |H_out - H_in| (eV) : 0.0003678232
2272
SCF cycle converged after 5 iterations
2109
2273
2110
2274
Using DM_out to compute the final energy and forces
2111
2275
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2112
2276
2277
siesta: E_KS(eV) = -6830.8157
2278
2113
2279
siesta: Atomic forces (eV/Ang):
2114
2280
----------------------------------------
2115
Tot -0.000000 -0.000000 0.000000
2116
----------------------------------------
2117
Max 0.230420
2118
Res 0.081368 sqrt( Sum f_i^2 / 3N )
2119
----------------------------------------
2120
Max 0.230420 constrained
2281
Tot 0.000000 -0.000000 0.000000
2282
----------------------------------------
2283
Max 0.299187
2284
Res 0.085460 sqrt( Sum f_i^2 / 3N )
2285
----------------------------------------
2286
Max 0.299187 constrained
2121
2287
2122
Stress-tensor-Voigt (kbar): -48.91 -48.91 -48.91 -2.09 -2.09 -2.09
2123
(Free)E + p*V (eV/cell) -6791.6830
2124
Target enthalpy (eV/cell) -6830.7813
2288
Stress-tensor-Voigt (kbar): -51.10 -51.10 -51.10 -2.18 -2.18 -2.18
2289
(Free)E + p*V (eV/cell) -6790.0017
2290
Target enthalpy (eV/cell) -6830.8504
2125
2291
2126
2292
siesta: Stress tensor (static) (eV/Ang**3):
2127
-0.030474 -0.001297 -0.001297
2128
-0.001297 -0.030474 -0.001297
2129
-0.001297 -0.001297 -0.030474
2293
-0.031833 -0.001339 -0.001339
2294
-0.001339 -0.031833 -0.001339
2295
-0.001339 -0.001339 -0.031833
2130
2296
2131
siesta: Pressure (static): 48.82568494 kBar
2297
siesta: Pressure (static): 51.00341919 kBar
2132
2298
2133
2299
siesta: Stress tensor (total) (eV/Ang**3):
2134
-0.030526 -0.001304 -0.001304
2135
-0.001304 -0.030526 -0.001304
2136
-0.001304 -0.001304 -0.030526
2300
-0.031893 -0.001360 -0.001360
2301
-0.001360 -0.031893 -0.001360
2302
-0.001360 -0.001360 -0.031893
2137
2303
2138
siesta: Pressure (total): 48.90845811 kBar
2304
siesta: Pressure (total): 51.09805720 kBar
2139
2305
FIRE: istep, dt, firenpos, firealf, magv
2140
FIRE: 16 1.6638 9 0.0970 0.0202
2306
FIRE: 16 1.6638 9 0.0970 0.0216
2141
2307
2142
siesta: Temp_ion = 14.277 K
2308
siesta: Temp_ion = 16.315 K
2143
2309
2144
2310
====================================
2145
2311
Begin MD quenched step = 17
2159
2325
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2160
2326
refcount: 1>
2161
2327
new_DM -- step: 17
2162
Initializing Density Matrix...
2163
DM filled with atomic data:
2164
<dSpData2D:DM initialized from atoms
2328
Re-using DM from previous geometries...
2329
Number of DMs in history: 1
2330
DM extrapolation coefficients:
2331
1 1.00000
2332
New DM after history re-use:
2333
<dSpData2D:SpM extrapolated using coords
2165
2334
<sparsity:sparsity for geom step 17
2166
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2167
<dData2D:DM n=5616 m=1, refcount: 1>
2335
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2336
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2168
2337
refcount: 1>
2169
2170
2338
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2171
2339
New grid distribution: 1
2172
2340
1 1: 24 1: 12 1: 6
2203
2371
Setting up quadratic distribution...
2204
2372
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2205
2373
PhiOnMesh: Number of (b)points on node 0 = 1728
2206
PhiOnMesh: nlist on node 0 = 32447
2207
2208
siesta: Eharris(eV) = -6832.077054
2209
2210
2211
siesta: Eharris(eV) = -6832.077054
2212
2213
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2214
Geom step, scf iteration, dmax: 17 1 0.869207
2374
PhiOnMesh: nlist on node 0 = 32439
2375
2376
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2377
scf: 1 -6830.817305 -6830.833688 -6830.868346 0.007003 -1.403189 0.117967
2378
scf: 2 -6830.795127 -6830.822809 -6830.857467 0.009600 -1.339259 0.353488
2379
scf: 3 -6830.838279 -6830.835311 -6830.869969 0.006924 -1.387398 0.016319
2380
scf: 4 -6830.835332 -6830.835323 -6830.869980 0.000628 -1.387430 0.008491
2381
scf: 5 -6830.835327 -6830.835325 -6830.869983 0.000482 -1.387787 0.000373
2382
2383
SCF Convergence by DM+H criterion
2384
max |DM_out - DM_in| : 0.0004818898
2385
max |H_out - H_in| (eV) : 0.0003734855
2386
SCF cycle converged after 5 iterations
2215
2387
2216
2388
Using DM_out to compute the final energy and forces
2217
2389
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2218
2390
2391
siesta: E_KS(eV) = -6830.8353
2392
2219
2393
siesta: Atomic forces (eV/Ang):
2220
2394
----------------------------------------
2221
2395
Tot 0.000000 0.000000 0.000000
2222
2396
----------------------------------------
2223
Max 0.176095
2224
Res 0.064426 sqrt( Sum f_i^2 / 3N )
2397
Max 0.205189
2398
Res 0.066760 sqrt( Sum f_i^2 / 3N )
2225
2399
----------------------------------------
2226
Max 0.176095 constrained
2400
Max 0.205189 constrained
2227
2401
2228
Stress-tensor-Voigt (kbar): -49.05 -49.05 -49.05 -2.35 -2.35 -2.35
2229
(Free)E + p*V (eV/cell) -6791.5916
2230
Target enthalpy (eV/cell) -6830.8039
2402
Stress-tensor-Voigt (kbar): -51.07 -51.07 -51.07 -2.49 -2.49 -2.49
2403
(Free)E + p*V (eV/cell) -6790.0463
2404
Target enthalpy (eV/cell) -6830.8700
2231
2405
2232
2406
siesta: Stress tensor (static) (eV/Ang**3):
2233
-0.030554 -0.001456 -0.001456
2234
-0.001456 -0.030554 -0.001456
2235
-0.001456 -0.001456 -0.030554
2407
-0.031803 -0.001529 -0.001529
2408
-0.001529 -0.031803 -0.001529
2409
-0.001529 -0.001529 -0.031803
2236
2410
2237
siesta: Pressure (static): 48.95326413 kBar
2411
siesta: Pressure (static): 50.95492414 kBar
2238
2412
2239
2413
siesta: Stress tensor (total) (eV/Ang**3):
2240
-0.030615 -0.001465 -0.001465
2241
-0.001465 -0.030615 -0.001465
2242
-0.001465 -0.001465 -0.030615
2414
-0.031873 -0.001555 -0.001555
2415
-0.001555 -0.031873 -0.001555
2416
-0.001555 -0.001555 -0.031873
2243
2417
2244
siesta: Pressure (total): 49.05104371 kBar
2418
siesta: Pressure (total): 51.06666317 kBar
2245
2419
FIRE: istep, dt, firenpos, firealf, magv
2246
FIRE: 17 1.8301 10 0.0961 0.0215
2420
FIRE: 17 1.8301 10 0.0961 0.0230
2247
2421
2248
siesta: Temp_ion = 16.123 K
2422
siesta: Temp_ion = 18.406 K
2249
2423
2250
2424
====================================
2251
2425
Begin MD quenched step = 18
2265
2439
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2266
2440
refcount: 1>
2267
2441
new_DM -- step: 18
2268
Initializing Density Matrix...
2269
DM filled with atomic data:
2270
<dSpData2D:DM initialized from atoms
2442
Re-using DM from previous geometries...
2443
Number of DMs in history: 1
2444
DM extrapolation coefficients:
2445
1 1.00000
2446
New DM after history re-use:
2447
<dSpData2D:SpM extrapolated using coords
2271
2448
<sparsity:sparsity for geom step 18
2272
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2273
<dData2D:DM n=5616 m=1, refcount: 1>
2449
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2450
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2274
2451
refcount: 1>
2275
2276
2452
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2277
2453
New grid distribution: 1
2278
2454
1 1: 24 1: 12 1: 6
2309
2485
Setting up quadratic distribution...
2310
2486
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2311
2487
PhiOnMesh: Number of (b)points on node 0 = 1728
2312
PhiOnMesh: nlist on node 0 = 32463
2313
2314
siesta: Eharris(eV) = -6832.090751
2315
2316
2317
siesta: Eharris(eV) = -6832.090751
2318
2319
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2320
Geom step, scf iteration, dmax: 18 1 0.868016
2488
PhiOnMesh: nlist on node 0 = 32431
2489
2490
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2491
scf: 1 -6830.822508 -6830.848090 -6830.882747 0.008272 -1.376778 0.148357
2492
scf: 2 -6830.781464 -6830.829147 -6830.863804 0.011811 -1.295325 0.471596
2493
scf: 3 -6830.855746 -6830.850695 -6830.885352 0.008620 -1.356944 0.018906
2494
scf: 4 -6830.850721 -6830.850710 -6830.885367 0.000715 -1.357019 0.009948
2495
scf: 5 -6830.850715 -6830.850713 -6830.885370 0.000567 -1.357445 0.000393
2496
2497
SCF Convergence by DM+H criterion
2498
max |DM_out - DM_in| : 0.0005672388
2499
max |H_out - H_in| (eV) : 0.0003933151
2500
SCF cycle converged after 5 iterations
2321
2501
2322
2502
Using DM_out to compute the final energy and forces
2323
2503
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2324
2504
2505
siesta: E_KS(eV) = -6830.8507
2506
2325
2507
siesta: Atomic forces (eV/Ang):
2326
2508
----------------------------------------
2327
Tot -0.000000 -0.000000 -0.000000
2328
----------------------------------------
2329
Max 0.117211
2330
Res 0.048040 sqrt( Sum f_i^2 / 3N )
2331
----------------------------------------
2332
Max 0.117211 constrained
2509
Tot 0.000000 0.000000 0.000000
2510
----------------------------------------
2511
Max 0.100482
2512
Res 0.048707 sqrt( Sum f_i^2 / 3N )
2513
----------------------------------------
2514
Max 0.100482 constrained
2333
2515
2334
Stress-tensor-Voigt (kbar): -49.61 -49.61 -49.61 -2.75 -2.75 -2.75
2335
(Free)E + p*V (eV/cell) -6791.1659
2336
Target enthalpy (eV/cell) -6830.8231
2516
Stress-tensor-Voigt (kbar): -51.29 -51.29 -51.29 -3.03 -3.03 -3.03
2517
(Free)E + p*V (eV/cell) -6789.8858
2518
Target enthalpy (eV/cell) -6830.8854
2337
2519
2338
2520
siesta: Stress tensor (static) (eV/Ang**3):
2339
-0.030893 -0.001706 -0.001706
2340
-0.001706 -0.030893 -0.001706
2341
-0.001706 -0.001706 -0.030893
2521
-0.031932 -0.001861 -0.001861
2522
-0.001861 -0.031932 -0.001861
2523
-0.001861 -0.001861 -0.031932
2342
2524
2343
siesta: Pressure (static): 49.49701762 kBar
2525
siesta: Pressure (static): 51.16067540 kBar
2344
2526
2345
2527
siesta: Stress tensor (total) (eV/Ang**3):
2346
-0.030962 -0.001719 -0.001719
2347
-0.001719 -0.030962 -0.001719
2348
-0.001719 -0.001719 -0.030962
2528
-0.032010 -0.001893 -0.001893
2529
-0.001893 -0.032010 -0.001893
2530
-0.001893 -0.001893 -0.032010
2349
2531
2350
siesta: Pressure (total): 49.60744483 kBar
2532
siesta: Pressure (total): 51.28673408 kBar
2351
2533
FIRE: istep, dt, firenpos, firealf, magv
2352
FIRE: 18 2.0131 11 0.0951 0.0224
2534
FIRE: 18 2.0131 11 0.0951 0.0240
2353
2535
2354
siesta: Temp_ion = 16.890 K
2536
siesta: Temp_ion = 19.345 K
2355
2537
2356
2538
====================================
2357
2539
Begin MD quenched step = 19
2371
2553
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2372
2554
refcount: 1>
2373
2555
new_DM -- step: 19
2374
Initializing Density Matrix...
2375
DM filled with atomic data:
2376
<dSpData2D:DM initialized from atoms
2556
Re-using DM from previous geometries...
2557
Number of DMs in history: 1
2558
DM extrapolation coefficients:
2559
1 1.00000
2560
New DM after history re-use:
2561
<dSpData2D:SpM extrapolated using coords
2377
2562
<sparsity:sparsity for geom step 19
2378
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2379
<dData2D:DM n=5616 m=1, refcount: 1>
2563
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2564
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2380
2565
refcount: 1>
2381
2382
2566
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2383
2567
New grid distribution: 1
2384
2568
1 1: 24 1: 12 1: 6
2415
2599
Setting up quadratic distribution...
2416
2600
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2417
2601
PhiOnMesh: Number of (b)points on node 0 = 1728
2418
PhiOnMesh: nlist on node 0 = 32459
2419
2420
siesta: Eharris(eV) = -6832.098569
2421
2422
2423
siesta: Eharris(eV) = -6832.098569
2424
2425
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2426
Geom step, scf iteration, dmax: 19 1 0.866429
2602
PhiOnMesh: nlist on node 0 = 32419
2603
2604
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2605
scf: 1 -6830.818714 -6830.854987 -6830.889645 0.009398 -1.349049 0.183411
2606
scf: 2 -6830.741297 -6830.822435 -6830.857093 0.014225 -1.246788 0.622791
2607
scf: 3 -6830.867617 -6830.859127 -6830.893784 0.010538 -1.324559 0.020426
2608
scf: 4 -6830.859158 -6830.859144 -6830.893802 0.000762 -1.324670 0.010982
2609
scf: 5 -6830.859151 -6830.859148 -6830.893805 0.000623 -1.325151 0.000464
2610
2611
SCF Convergence by DM+H criterion
2612
max |DM_out - DM_in| : 0.0006231092
2613
max |H_out - H_in| (eV) : 0.0004643118
2614
SCF cycle converged after 5 iterations
2427
2615
2428
2616
Using DM_out to compute the final energy and forces
2429
2617
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2430
2618
2619
siesta: E_KS(eV) = -6830.8591
2620
2431
2621
siesta: Atomic forces (eV/Ang):
2432
2622
----------------------------------------
2433
Tot -0.000000 -0.000000 -0.000000
2434
----------------------------------------
2435
Max 0.103064
2436
Res 0.043035 sqrt( Sum f_i^2 / 3N )
2437
----------------------------------------
2438
Max 0.103064 constrained
2623
Tot -0.000000 0.000000 0.000000
2624
----------------------------------------
2625
Max 0.119851
2626
Res 0.039218 sqrt( Sum f_i^2 / 3N )
2627
----------------------------------------
2628
Max 0.119851 constrained
2439
2629
2440
Stress-tensor-Voigt (kbar): -49.69 -49.69 -49.69 -3.23 -3.23 -3.23
2441
(Free)E + p*V (eV/cell) -6791.1092
2442
Target enthalpy (eV/cell) -6830.8363
2630
Stress-tensor-Voigt (kbar): -51.12 -51.12 -51.12 -3.20 -3.20 -3.20
2631
(Free)E + p*V (eV/cell) -6790.0296
2632
Target enthalpy (eV/cell) -6830.8938
2443
2633
2444
2634
siesta: Stress tensor (static) (eV/Ang**3):
2445
-0.030945 -0.002001 -0.002001
2446
-0.002001 -0.030945 -0.002001
2447
-0.002001 -0.002001 -0.030945
2635
-0.031822 -0.001958 -0.001958
2636
-0.001958 -0.031822 -0.001958
2637
-0.001958 -0.001958 -0.031822
2448
2638
2449
siesta: Pressure (static): 49.57921117 kBar
2639
siesta: Pressure (static): 50.98490267 kBar
2450
2640
2451
2641
siesta: Stress tensor (total) (eV/Ang**3):
2452
-0.031017 -0.002018 -0.002018
2453
-0.002018 -0.031017 -0.002018
2454
-0.002018 -0.002018 -0.031017
2642
-0.031905 -0.001995 -0.001995
2643
-0.001995 -0.031905 -0.001995
2644
-0.001995 -0.001995 -0.031905
2455
2645
2456
siesta: Pressure (total): 49.69489103 kBar
2646
siesta: Pressure (total): 51.11739494 kBar
2457
2647
FIRE: istep, dt, firenpos, firealf, magv
2458
FIRE: 19 2.2145 12 0.0941 0.0225
2648
FIRE: 19 2.2145 12 0.0941 0.0240
2459
2649
2460
siesta: Temp_ion = 15.642 K
2650
siesta: Temp_ion = 17.662 K
2461
2651
2462
2652
====================================
2463
2653
Begin MD quenched step = 20
2477
2667
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2478
2668
refcount: 1>
2479
2669
new_DM -- step: 20
2480
Initializing Density Matrix...
2481
DM filled with atomic data:
2482
<dSpData2D:DM initialized from atoms
2670
Re-using DM from previous geometries...
2671
Number of DMs in history: 1
2672
DM extrapolation coefficients:
2673
1 1.00000
2674
New DM after history re-use:
2675
<dSpData2D:SpM extrapolated using coords
2483
2676
<sparsity:sparsity for geom step 20
2484
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2485
<dData2D:DM n=5616 m=1, refcount: 1>
2677
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2678
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2486
2679
refcount: 1>
2487
2488
2680
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2489
2681
New grid distribution: 1
2490
2682
1 1: 24 1: 12 1: 6
2521
2713
Setting up quadratic distribution...
2522
2714
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2523
2715
PhiOnMesh: Number of (b)points on node 0 = 1728
2524
PhiOnMesh: nlist on node 0 = 32435
2525
2526
siesta: Eharris(eV) = -6832.100677
2527
2528
2529
siesta: Eharris(eV) = -6832.100677
2530
2531
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2532
Geom step, scf iteration, dmax: 20 1 0.864438
2716
PhiOnMesh: nlist on node 0 = 32395
2717
2718
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2719
scf: 1 -6830.809050 -6830.853272 -6830.887929 0.009572 -1.321648 0.207115
2720
scf: 2 -6830.686577 -6830.805298 -6830.839955 0.015580 -1.204598 0.754525
2721
scf: 3 -6830.871306 -6830.859018 -6830.893676 0.011752 -1.294326 0.019718
2722
scf: 4 -6830.859049 -6830.859036 -6830.893693 0.000727 -1.294511 0.010834
2723
scf: 5 -6830.859042 -6830.859040 -6830.893697 0.000594 -1.295016 0.000575
2724
2725
SCF Convergence by DM+H criterion
2726
max |DM_out - DM_in| : 0.0005942411
2727
max |H_out - H_in| (eV) : 0.0005746453
2728
SCF cycle converged after 5 iterations
2533
2729
2534
2730
Using DM_out to compute the final energy and forces
2535
2731
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2536
2732
2733
siesta: E_KS(eV) = -6830.8590
2734
2537
2735
siesta: Atomic forces (eV/Ang):
2538
2736
----------------------------------------
2539
Tot -0.000000 -0.000000 -0.000000
2540
----------------------------------------
2541
Max 0.141451
2542
Res 0.049462 sqrt( Sum f_i^2 / 3N )
2543
----------------------------------------
2544
Max 0.141451 constrained
2737
Tot 0.000000 0.000000 0.000000
2738
----------------------------------------
2739
Max 0.153910
2740
Res 0.046874 sqrt( Sum f_i^2 / 3N )
2741
----------------------------------------
2742
Max 0.153910 constrained
2545
2743
2546
Stress-tensor-Voigt (kbar): -50.14 -50.14 -50.14 -3.60 -3.60 -3.60
2547
(Free)E + p*V (eV/cell) -6790.7585
2548
Target enthalpy (eV/cell) -6830.8432
2744
Stress-tensor-Voigt (kbar): -51.23 -51.23 -51.23 -3.47 -3.47 -3.47
2745
(Free)E + p*V (eV/cell) -6789.9375
2746
Target enthalpy (eV/cell) -6830.8937
2549
2747
2550
2748
siesta: Stress tensor (static) (eV/Ang**3):
2551
-0.031229 -0.002230 -0.002230
2552
-0.002230 -0.031229 -0.002230
2553
-0.002230 -0.002230 -0.031229
2749
-0.031901 -0.002130 -0.002130
2750
-0.002130 -0.031901 -0.002130
2751
-0.002130 -0.002130 -0.031901
2554
2752
2555
siesta: Pressure (static): 50.03514814 kBar
2753
siesta: Pressure (static): 51.11149801 kBar
2556
2754
2557
2755
siesta: Stress tensor (total) (eV/Ang**3):
2558
-0.031296 -0.002249 -0.002249
2559
-0.002249 -0.031296 -0.002249
2560
-0.002249 -0.002249 -0.031296
2756
-0.031976 -0.002166 -0.002166
2757
-0.002166 -0.031976 -0.002166
2758
-0.002166 -0.002166 -0.031976
2561
2759
2562
siesta: Pressure (total): 50.14228117 kBar
2760
siesta: Pressure (total): 51.23246327 kBar
2563
2761
FIRE: istep, dt, firenpos, firealf, magv
2564
2762
FIRE: 20 1.1072 0 0.1000 0.0000
2565
2763
2583
2781
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2584
2782
refcount: 1>
2585
2783
new_DM -- step: 21
2586
Initializing Density Matrix...
2587
DM filled with atomic data:
2588
<dSpData2D:DM initialized from atoms
2784
Re-using DM from previous geometries...
2785
Number of DMs in history: 1
2786
DM extrapolation coefficients:
2787
1 1.00000
2788
New DM after history re-use:
2789
<dSpData2D:SpM extrapolated using coords
2589
2790
<sparsity:sparsity for geom step 21
2590
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2591
<dData2D:DM n=5616 m=1, refcount: 1>
2791
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2792
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2592
2793
refcount: 1>
2593
2594
2794
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2595
2795
New grid distribution: 1
2596
2796
1 1: 24 1: 12 1: 6
2627
2827
Setting up quadratic distribution...
2628
2828
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2629
2829
PhiOnMesh: Number of (b)points on node 0 = 1728
2630
PhiOnMesh: nlist on node 0 = 32443
2631
2632
siesta: Eharris(eV) = -6832.101225
2633
2634
2635
siesta: Eharris(eV) = -6832.101225
2636
2637
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2638
Geom step, scf iteration, dmax: 21 1 0.864390
2830
PhiOnMesh: nlist on node 0 = 32395
2831
2832
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2833
scf: 1 -6830.860786 -6830.859534 -6830.894191 0.000292 -1.295636 0.001627
2834
scf: 2 -6830.859498 -6830.859525 -6830.894182 0.000271 -1.296315 0.004659
2835
scf: 3 -6830.859540 -6830.859537 -6830.894194 0.000161 -1.295993 0.000534
2836
2837
SCF Convergence by DM+H criterion
2838
max |DM_out - DM_in| : 0.0001606994
2839
max |H_out - H_in| (eV) : 0.0005341486
2840
SCF cycle converged after 3 iterations
2639
2841
2640
2842
Using DM_out to compute the final energy and forces
2641
2843
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2642
2844
2845
siesta: E_KS(eV) = -6830.8595
2846
2643
2847
siesta: Atomic forces (eV/Ang):
2644
2848
----------------------------------------
2645
2849
Tot 0.000000 0.000000 0.000000
2646
2850
----------------------------------------
2647
Max 0.138641
2648
Res 0.045959 sqrt( Sum f_i^2 / 3N )
2851
Max 0.151054
2852
Res 0.045941 sqrt( Sum f_i^2 / 3N )
2649
2853
----------------------------------------
2650
Max 0.138641 constrained
2854
Max 0.151054 constrained
2651
2855
2652
Stress-tensor-Voigt (kbar): -49.82 -49.82 -49.82 -3.35 -3.35 -3.35
2653
(Free)E + p*V (eV/cell) -6791.0187
2654
Target enthalpy (eV/cell) -6830.8438
2856
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -3.41 -3.41 -3.41
2857
(Free)E + p*V (eV/cell) -6790.0352
2858
Target enthalpy (eV/cell) -6830.8942
2655
2859
2656
2860
siesta: Stress tensor (static) (eV/Ang**3):
2657
-0.031093 -0.002090 -0.002090
2658
-0.002090 -0.031093 -0.002090
2659
-0.002090 -0.002090 -0.031093
2861
-0.031901 -0.002126 -0.002126
2862
-0.002126 -0.031901 -0.002126
2863
-0.002126 -0.002126 -0.031901
2660
2864
2661
siesta: Pressure (static): 49.81757201 kBar
2865
siesta: Pressure (static): 51.11090531 kBar
2662
2866
2663
2867
siesta: Stress tensor (total) (eV/Ang**3):
2664
-0.031093 -0.002090 -0.002090
2665
-0.002090 -0.031093 -0.002090
2666
-0.002090 -0.002090 -0.031093
2868
-0.031901 -0.002126 -0.002126
2869
-0.002126 -0.031901 -0.002126
2870
-0.002126 -0.002126 -0.031901
2667
2871
2668
siesta: Pressure (total): 49.81757201 kBar
2872
siesta: Pressure (total): 51.11090531 kBar
2669
2873
FIRE: istep, dt, firenpos, firealf, magv
2670
FIRE: 21 1.1072 1 0.1000 0.0007
2874
FIRE: 21 1.1072 1 0.1000 0.0006
2671
2875
2672
siesta: Temp_ion = 0.016 K
2876
siesta: Temp_ion = 0.015 K
2673
2877
2674
2878
====================================
2675
2879
Begin MD quenched step = 22
2689
2893
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2690
2894
refcount: 1>
2691
2895
new_DM -- step: 22
2692
Initializing Density Matrix...
2693
DM filled with atomic data:
2694
<dSpData2D:DM initialized from atoms
2896
Re-using DM from previous geometries...
2897
Number of DMs in history: 1
2898
DM extrapolation coefficients:
2899
1 1.00000
2900
New DM after history re-use:
2901
<dSpData2D:SpM extrapolated using coords
2695
2902
<sparsity:sparsity for geom step 22
2696
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2697
<dData2D:DM n=5616 m=1, refcount: 1>
2903
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
2904
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2698
2905
refcount: 1>
2699
2700
2906
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2701
2907
New grid distribution: 1
2702
2908
1 1: 24 1: 12 1: 6
2733
2939
Setting up quadratic distribution...
2734
2940
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2735
2941
PhiOnMesh: Number of (b)points on node 0 = 1728
2736
PhiOnMesh: nlist on node 0 = 32443
2737
2738
siesta: Eharris(eV) = -6832.101592
2739
2740
2741
siesta: Eharris(eV) = -6832.101592
2742
2743
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2744
Geom step, scf iteration, dmax: 22 1 0.864359
2942
PhiOnMesh: nlist on node 0 = 32395
2943
2944
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
2945
scf: 1 -6830.860824 -6830.859899 -6830.894556 0.000185 -1.296427 0.001062
2946
scf: 2 -6830.859885 -6830.859895 -6830.894553 0.000162 -1.296932 0.002595
2947
scf: 3 -6830.859901 -6830.859900 -6830.894557 0.000100 -1.296655 0.000280
2948
2949
SCF Convergence by DM+H criterion
2950
max |DM_out - DM_in| : 0.0000997235
2951
max |H_out - H_in| (eV) : 0.0002795044
2952
SCF cycle converged after 3 iterations
2745
2953
2746
2954
Using DM_out to compute the final energy and forces
2747
2955
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2748
2956
2957
siesta: E_KS(eV) = -6830.8599
2958
2749
2959
siesta: Atomic forces (eV/Ang):
2750
2960
----------------------------------------
2751
2961
Tot 0.000000 0.000000 0.000000
2752
2962
----------------------------------------
2753
Max 0.133072
2754
Res 0.045059 sqrt( Sum f_i^2 / 3N )
2963
Max 0.148573
2964
Res 0.045233 sqrt( Sum f_i^2 / 3N )
2755
2965
----------------------------------------
2756
Max 0.133072 constrained
2966
Max 0.148573 constrained
2757
2967
2758
Stress-tensor-Voigt (kbar): -49.86 -49.86 -49.86 -3.39 -3.39 -3.39
2759
(Free)E + p*V (eV/cell) -6790.9839
2760
Target enthalpy (eV/cell) -6830.8442
2968
Stress-tensor-Voigt (kbar): -51.12 -51.12 -51.12 -3.41 -3.41 -3.41
2969
(Free)E + p*V (eV/cell) -6790.0295
2970
Target enthalpy (eV/cell) -6830.8946
2761
2971
2762
2972
siesta: Stress tensor (static) (eV/Ang**3):
2763
-0.031121 -0.002113 -0.002113
2764
-0.002113 -0.031121 -0.002113
2765
-0.002113 -0.002113 -0.031121
2973
-0.031905 -0.002126 -0.002126
2974
-0.002126 -0.031905 -0.002126
2975
-0.002126 -0.002126 -0.031905
2766
2976
2767
siesta: Pressure (static): 49.86141218 kBar
2977
siesta: Pressure (static): 51.11830415 kBar
2768
2978
2769
2979
siesta: Stress tensor (total) (eV/Ang**3):
2770
-0.031121 -0.002113 -0.002113
2771
-0.002113 -0.031121 -0.002113
2772
-0.002113 -0.002113 -0.031121
2980
-0.031905 -0.002126 -0.002126
2981
-0.002126 -0.031905 -0.002126
2982
-0.002126 -0.002126 -0.031905
2773
2983
2774
siesta: Pressure (total): 49.86151971 kBar
2984
siesta: Pressure (total): 51.11840623 kBar
2775
2985
FIRE: istep, dt, firenpos, firealf, magv
2776
2986
FIRE: 22 1.1072 2 0.1000 0.0013
2777
2987
2778
siesta: Temp_ion = 0.060 K
2988
siesta: Temp_ion = 0.059 K
2779
2989
2780
2990
====================================
2781
2991
Begin MD quenched step = 23
2795
3005
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2796
3006
refcount: 1>
2797
3007
new_DM -- step: 23
2798
Initializing Density Matrix...
2799
DM filled with atomic data:
2800
<dSpData2D:DM initialized from atoms
3008
Re-using DM from previous geometries...
3009
Number of DMs in history: 1
3010
DM extrapolation coefficients:
3011
1 1.00000
3012
New DM after history re-use:
3013
<dSpData2D:SpM extrapolated using coords
2801
3014
<sparsity:sparsity for geom step 23
2802
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2803
<dData2D:DM n=5616 m=1, refcount: 1>
3015
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3016
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2804
3017
refcount: 1>
2805
2806
3018
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2807
3019
New grid distribution: 1
2808
3020
1 1: 24 1: 12 1: 6
2839
3051
Setting up quadratic distribution...
2840
3052
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2841
3053
PhiOnMesh: Number of (b)points on node 0 = 1728
2842
PhiOnMesh: nlist on node 0 = 32443
2843
2844
siesta: Eharris(eV) = -6832.102181
2845
2846
2847
siesta: Eharris(eV) = -6832.102181
2848
2849
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2850
Geom step, scf iteration, dmax: 23 1 0.864309
3054
PhiOnMesh: nlist on node 0 = 32395
3055
3056
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3057
scf: 1 -6830.861994 -6830.860481 -6830.895139 0.000320 -1.297397 0.001948
3058
scf: 2 -6830.860432 -6830.860468 -6830.895126 0.000269 -1.298038 0.005556
3059
scf: 3 -6830.860489 -6830.860485 -6830.895142 0.000160 -1.297751 0.000560
3060
3061
SCF Convergence by DM+H criterion
3062
max |DM_out - DM_in| : 0.0001599414
3063
max |H_out - H_in| (eV) : 0.0005602237
3064
SCF cycle converged after 3 iterations
2851
3065
2852
3066
Using DM_out to compute the final energy and forces
2853
3067
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2854
3068
3069
siesta: E_KS(eV) = -6830.8605
3070
2855
3071
siesta: Atomic forces (eV/Ang):
2856
3072
----------------------------------------
2857
Tot 0.000000 0.000000 0.000000
2858
----------------------------------------
2859
Max 0.129395
2860
Res 0.043918 sqrt( Sum f_i^2 / 3N )
2861
----------------------------------------
2862
Max 0.129395 constrained
3073
Tot -0.000000 -0.000000 -0.000000
3074
----------------------------------------
3075
Max 0.144599
3076
Res 0.044166 sqrt( Sum f_i^2 / 3N )
3077
----------------------------------------
3078
Max 0.144599 constrained
2863
3079
2864
Stress-tensor-Voigt (kbar): -49.87 -49.87 -49.87 -3.37 -3.37 -3.37
2865
(Free)E + p*V (eV/cell) -6790.9739
2866
Target enthalpy (eV/cell) -6830.8448
3080
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -3.40 -3.40 -3.40
3081
(Free)E + p*V (eV/cell) -6790.0378
3082
Target enthalpy (eV/cell) -6830.8951
2867
3083
2868
3084
siesta: Stress tensor (static) (eV/Ang**3):
2869
-0.031129 -0.002106 -0.002106
2870
-0.002106 -0.031129 -0.002106
2871
-0.002106 -0.002106 -0.031129
3085
-0.031899 -0.002124 -0.002124
3086
-0.002124 -0.031899 -0.002124
3087
-0.002124 -0.002124 -0.031899
2872
3088
2873
siesta: Pressure (static): 49.87445708 kBar
3089
siesta: Pressure (static): 51.10840793 kBar
2874
3090
2875
3091
siesta: Stress tensor (total) (eV/Ang**3):
2876
-0.031129 -0.002106 -0.002106
2877
-0.002106 -0.031129 -0.002106
2878
-0.002106 -0.002106 -0.031129
3092
-0.031899 -0.002124 -0.002124
3093
-0.002124 -0.031899 -0.002124
3094
-0.002124 -0.002124 -0.031899
2879
3095
2880
siesta: Pressure (total): 49.87486798 kBar
3096
siesta: Pressure (total): 51.10880903 kBar
2881
3097
FIRE: istep, dt, firenpos, firealf, magv
2882
3098
FIRE: 23 1.1072 3 0.1000 0.0019
2883
3099
2884
siesta: Temp_ion = 0.131 K
3100
siesta: Temp_ion = 0.129 K
2885
3101
2886
3102
====================================
2887
3103
Begin MD quenched step = 24
2901
3117
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
2902
3118
refcount: 1>
2903
3119
new_DM -- step: 24
2904
Initializing Density Matrix...
2905
DM filled with atomic data:
2906
<dSpData2D:DM initialized from atoms
3120
Re-using DM from previous geometries...
3121
Number of DMs in history: 1
3122
DM extrapolation coefficients:
3123
1 1.00000
3124
New DM after history re-use:
3125
<dSpData2D:SpM extrapolated using coords
2907
3126
<sparsity:sparsity for geom step 24
2908
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
2909
<dData2D:DM n=5616 m=1, refcount: 1>
3127
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3128
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
2910
3129
refcount: 1>
2911
2912
3130
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2913
3131
New grid distribution: 1
2914
3132
1 1: 24 1: 12 1: 6
2945
3163
Setting up quadratic distribution...
2946
3164
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
2947
3165
PhiOnMesh: Number of (b)points on node 0 = 1728
2948
PhiOnMesh: nlist on node 0 = 32443
2949
2950
siesta: Eharris(eV) = -6832.102969
2951
2952
2953
siesta: Eharris(eV) = -6832.102969
2954
2955
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
2956
Geom step, scf iteration, dmax: 24 1 0.864241
3166
PhiOnMesh: nlist on node 0 = 32395
3167
3168
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3169
scf: 1 -6830.863335 -6830.861265 -6830.895923 0.000437 -1.298781 0.002666
3170
scf: 2 -6830.861174 -6830.861241 -6830.895899 0.000366 -1.299673 0.007584
3171
scf: 3 -6830.861280 -6830.861272 -6830.895929 0.000218 -1.299267 0.000748
3172
3173
SCF Convergence by DM+H criterion
3174
max |DM_out - DM_in| : 0.0002183168
3175
max |H_out - H_in| (eV) : 0.0007480216
3176
SCF cycle converged after 3 iterations
2957
3177
2958
3178
Using DM_out to compute the final energy and forces
2959
3179
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
2960
3180
3181
siesta: E_KS(eV) = -6830.8613
3182
2961
3183
siesta: Atomic forces (eV/Ang):
2962
3184
----------------------------------------
2963
Tot 0.000000 0.000000 -0.000000
2964
----------------------------------------
2965
Max 0.124331
2966
Res 0.042246 sqrt( Sum f_i^2 / 3N )
2967
----------------------------------------
2968
Max 0.124331 constrained
3185
Tot 0.000000 0.000000 0.000000
3186
----------------------------------------
3187
Max 0.139077
3188
Res 0.042475 sqrt( Sum f_i^2 / 3N )
3189
----------------------------------------
3190
Max 0.139077 constrained
2969
3191
2970
Stress-tensor-Voigt (kbar): -49.88 -49.88 -49.88 -3.36 -3.36 -3.36
2971
(Free)E + p*V (eV/cell) -6790.9730
2972
Target enthalpy (eV/cell) -6830.8456
3192
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -3.39 -3.39 -3.39
3193
(Free)E + p*V (eV/cell) -6790.0368
3194
Target enthalpy (eV/cell) -6830.8959
2973
3195
2974
3196
siesta: Stress tensor (static) (eV/Ang**3):
2975
-0.031130 -0.002097 -0.002097
2976
-0.002097 -0.031130 -0.002097
2977
-0.002097 -0.002097 -0.031130
3197
-0.031900 -0.002116 -0.002116
3198
-0.002116 -0.031900 -0.002116
3199
-0.002116 -0.002116 -0.031900
2978
3200
2979
siesta: Pressure (static): 49.87601477 kBar
3201
siesta: Pressure (static): 51.11011908 kBar
2980
3202
2981
3203
siesta: Stress tensor (total) (eV/Ang**3):
2982
-0.031130 -0.002097 -0.002097
2983
-0.002097 -0.031130 -0.002097
2984
-0.002097 -0.002097 -0.031130
3204
-0.031901 -0.002116 -0.002116
3205
-0.002116 -0.031901 -0.002116
3206
-0.002116 -0.002116 -0.031901
2985
3207
2986
siesta: Pressure (total): 49.87691204 kBar
3208
siesta: Pressure (total): 51.11100462 kBar
2987
3209
FIRE: istep, dt, firenpos, firealf, magv
2988
3210
FIRE: 24 1.1072 4 0.1000 0.0025
2989
3211
2990
siesta: Temp_ion = 0.226 K
3212
siesta: Temp_ion = 0.224 K
2991
3213
2992
3214
====================================
2993
3215
Begin MD quenched step = 25
3007
3229
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3008
3230
refcount: 1>
3009
3231
new_DM -- step: 25
3010
Initializing Density Matrix...
3011
DM filled with atomic data:
3012
<dSpData2D:DM initialized from atoms
3232
Re-using DM from previous geometries...
3233
Number of DMs in history: 1
3234
DM extrapolation coefficients:
3235
1 1.00000
3236
New DM after history re-use:
3237
<dSpData2D:SpM extrapolated using coords
3013
3238
<sparsity:sparsity for geom step 25
3014
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3015
<dData2D:DM n=5616 m=1, refcount: 1>
3239
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3240
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3016
3241
refcount: 1>
3017
3018
3242
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3019
3243
New grid distribution: 1
3020
3244
1 1: 24 1: 12 1: 6
3051
3275
Setting up quadratic distribution...
3052
3276
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3053
3277
PhiOnMesh: Number of (b)points on node 0 = 1728
3054
PhiOnMesh: nlist on node 0 = 32451
3055
3056
siesta: Eharris(eV) = -6832.103918
3057
3058
3059
siesta: Eharris(eV) = -6832.103918
3060
3061
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3062
Geom step, scf iteration, dmax: 25 1 0.864155
3278
PhiOnMesh: nlist on node 0 = 32395
3279
3280
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3281
scf: 1 -6830.864797 -6830.862214 -6830.896872 0.000549 -1.300577 0.003401
3282
scf: 2 -6830.862064 -6830.862175 -6830.896832 0.000455 -1.301646 0.009828
3283
scf: 3 -6830.862238 -6830.862225 -6830.896882 0.000270 -1.301177 0.000945
3284
3285
SCF Convergence by DM+H criterion
3286
max |DM_out - DM_in| : 0.0002702421
3287
max |H_out - H_in| (eV) : 0.0009446474
3288
SCF cycle converged after 3 iterations
3063
3289
3064
3290
Using DM_out to compute the final energy and forces
3065
3291
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3066
3292
3293
siesta: E_KS(eV) = -6830.8622
3294
3067
3295
siesta: Atomic forces (eV/Ang):
3068
3296
----------------------------------------
3069
Tot 0.000000 0.000000 0.000000
3070
----------------------------------------
3071
Max 0.118140
3072
Res 0.040273 sqrt( Sum f_i^2 / 3N )
3073
----------------------------------------
3074
Max 0.118140 constrained
3297
Tot -0.000000 -0.000000 0.000000
3298
----------------------------------------
3299
Max 0.132094
3300
Res 0.040450 sqrt( Sum f_i^2 / 3N )
3301
----------------------------------------
3302
Max 0.132094 constrained
3075
3303
3076
Stress-tensor-Voigt (kbar): -49.88 -49.88 -49.88 -3.34 -3.34 -3.34
3077
(Free)E + p*V (eV/cell) -6790.9697
3078
Target enthalpy (eV/cell) -6830.8466
3304
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -3.38 -3.38 -3.38
3305
(Free)E + p*V (eV/cell) -6790.0351
3306
Target enthalpy (eV/cell) -6830.8969
3079
3307
3080
3308
siesta: Stress tensor (static) (eV/Ang**3):
3081
-0.031133 -0.002086 -0.002086
3082
-0.002086 -0.031133 -0.002086
3083
-0.002086 -0.002086 -0.031133
3309
-0.031902 -0.002109 -0.002109
3310
-0.002109 -0.031902 -0.002109
3311
-0.002109 -0.002109 -0.031902
3084
3312
3085
siesta: Pressure (static): 49.88083640 kBar
3313
siesta: Pressure (static): 51.11285770 kBar
3086
3314
3087
3315
siesta: Stress tensor (total) (eV/Ang**3):
3088
-0.031134 -0.002086 -0.002086
3089
-0.002086 -0.031134 -0.002086
3090
-0.002086 -0.002086 -0.031134
3316
-0.031903 -0.002109 -0.002109
3317
-0.002109 -0.031903 -0.002109
3318
-0.002109 -0.002109 -0.031903
3091
3319
3092
siesta: Pressure (total): 49.88238332 kBar
3320
siesta: Pressure (total): 51.11439320 kBar
3093
3321
FIRE: istep, dt, firenpos, firealf, magv
3094
3322
FIRE: 25 1.1072 5 0.1000 0.0031
3095
3323
3096
siesta: Temp_ion = 0.341 K
3324
siesta: Temp_ion = 0.339 K
3097
3325
3098
3326
====================================
3099
3327
Begin MD quenched step = 26
3113
3341
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3114
3342
refcount: 1>
3115
3343
new_DM -- step: 26
3116
Initializing Density Matrix...
3117
DM filled with atomic data:
3118
<dSpData2D:DM initialized from atoms
3344
Re-using DM from previous geometries...
3345
Number of DMs in history: 1
3346
DM extrapolation coefficients:
3347
1 1.00000
3348
New DM after history re-use:
3349
<dSpData2D:SpM extrapolated using coords
3119
3350
<sparsity:sparsity for geom step 26
3120
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3121
<dData2D:DM n=5616 m=1, refcount: 1>
3351
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3352
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3122
3353
refcount: 1>
3123
3124
3354
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3125
3355
New grid distribution: 1
3126
3356
1 1: 24 1: 12 1: 6
3157
3387
Setting up quadratic distribution...
3158
3388
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3159
3389
PhiOnMesh: Number of (b)points on node 0 = 1728
3160
PhiOnMesh: nlist on node 0 = 32443
3161
3162
siesta: Eharris(eV) = -6832.104998
3163
3164
3165
siesta: Eharris(eV) = -6832.104998
3166
3167
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3168
Geom step, scf iteration, dmax: 26 1 0.864053
3390
PhiOnMesh: nlist on node 0 = 32403
3391
3392
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3393
scf: 1 -6830.866333 -6830.863290 -6830.897947 0.000648 -1.302768 0.004127
3394
scf: 2 -6830.863066 -6830.863231 -6830.897888 0.000528 -1.303919 0.012250
3395
scf: 3 -6830.863324 -6830.863305 -6830.897962 0.000311 -1.303453 0.001129
3396
scf: 4 -6830.863305 -6830.863305 -6830.897962 0.000037 -1.303447 0.000419
3397
3398
SCF Convergence by DM+H criterion
3399
max |DM_out - DM_in| : 0.0000366749
3400
max |H_out - H_in| (eV) : 0.0004191889
3401
SCF cycle converged after 4 iterations
3169
3402
3170
3403
Using DM_out to compute the final energy and forces
3171
3404
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3172
3405
3406
siesta: E_KS(eV) = -6830.8633
3407
3173
3408
siesta: Atomic forces (eV/Ang):
3174
3409
----------------------------------------
3175
Tot 0.000000 0.000000 -0.000000
3176
----------------------------------------
3177
Max 0.111626
3178
Res 0.037349 sqrt( Sum f_i^2 / 3N )
3179
----------------------------------------
3180
Max 0.111626 constrained
3410
Tot 0.000000 -0.000000 -0.000000
3411
----------------------------------------
3412
Max 0.124047
3413
Res 0.037968 sqrt( Sum f_i^2 / 3N )
3414
----------------------------------------
3415
Max 0.124047 constrained
3181
3416
3182
Stress-tensor-Voigt (kbar): -49.53 -49.53 -49.53 -3.44 -3.44 -3.44
3183
(Free)E + p*V (eV/cell) -6791.2528
3184
Target enthalpy (eV/cell) -6830.8477
3417
Stress-tensor-Voigt (kbar): -51.13 -51.13 -51.13 -3.35 -3.35 -3.35
3418
(Free)E + p*V (eV/cell) -6790.0253
3419
Target enthalpy (eV/cell) -6830.8980
3185
3420
3186
3421
siesta: Stress tensor (static) (eV/Ang**3):
3187
-0.030912 -0.002144 -0.002144
3188
-0.002144 -0.030912 -0.002144
3189
-0.002144 -0.002144 -0.030912
3422
-0.031910 -0.002093 -0.002093
3423
-0.002093 -0.031910 -0.002093
3424
-0.002093 -0.002093 -0.031910
3190
3425
3191
siesta: Pressure (static): 49.52725987 kBar
3426
siesta: Pressure (static): 51.12566784 kBar
3192
3427
3193
3428
siesta: Stress tensor (total) (eV/Ang**3):
3194
-0.030914 -0.002144 -0.002144
3195
-0.002144 -0.030914 -0.002144
3196
-0.002144 -0.002144 -0.030914
3429
-0.031911 -0.002093 -0.002093
3430
-0.002093 -0.031911 -0.002093
3431
-0.002093 -0.002093 -0.031911
3197
3432
3198
siesta: Pressure (total): 49.52959316 kBar
3433
siesta: Pressure (total): 51.12799126 kBar
3199
3434
FIRE: istep, dt, firenpos, firealf, magv
3200
3435
FIRE: 26 1.1072 6 0.1000 0.0036
3201
3436
3202
siesta: Temp_ion = 0.469 K
3437
siesta: Temp_ion = 0.470 K
3203
3438
3204
3439
====================================
3205
3440
Begin MD quenched step = 27
3219
3454
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3220
3455
refcount: 1>
3221
3456
new_DM -- step: 27
3222
Initializing Density Matrix...
3223
DM filled with atomic data:
3224
<dSpData2D:DM initialized from atoms
3457
Re-using DM from previous geometries...
3458
Number of DMs in history: 1
3459
DM extrapolation coefficients:
3460
1 1.00000
3461
New DM after history re-use:
3462
<dSpData2D:SpM extrapolated using coords
3225
3463
<sparsity:sparsity for geom step 27
3226
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3227
<dData2D:DM n=5616 m=1, refcount: 1>
3464
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3465
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3228
3466
refcount: 1>
3229
3230
3467
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3231
3468
New grid distribution: 1
3232
3469
1 1: 24 1: 12 1: 6
3263
3500
Setting up quadratic distribution...
3264
3501
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3265
3502
PhiOnMesh: Number of (b)points on node 0 = 1728
3266
PhiOnMesh: nlist on node 0 = 32435
3267
3268
siesta: Eharris(eV) = -6832.106139
3269
3270
3271
siesta: Eharris(eV) = -6832.106139
3272
3273
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3274
Geom step, scf iteration, dmax: 27 1 0.863942
3503
PhiOnMesh: nlist on node 0 = 32395
3504
3505
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3506
scf: 1 -6830.867883 -6830.864448 -6830.899105 0.000746 -1.305393 0.005446
3507
scf: 2 -6830.864049 -6830.864341 -6830.898998 0.000629 -1.306030 0.017540
3508
scf: 3 -6830.864505 -6830.864472 -6830.899129 0.000397 -1.306051 0.001393
3509
scf: 4 -6830.864472 -6830.864472 -6830.899130 0.000048 -1.306055 0.000528
3510
3511
SCF Convergence by DM+H criterion
3512
max |DM_out - DM_in| : 0.0000479538
3513
max |H_out - H_in| (eV) : 0.0005283331
3514
SCF cycle converged after 4 iterations
3275
3515
3276
3516
Using DM_out to compute the final energy and forces
3277
3517
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3278
3518
3519
siesta: E_KS(eV) = -6830.8645
3520
3279
3521
siesta: Atomic forces (eV/Ang):
3280
3522
----------------------------------------
3281
Tot 0.000000 0.000000 0.000000
3282
----------------------------------------
3283
Max 0.103697
3284
Res 0.034904 sqrt( Sum f_i^2 / 3N )
3285
----------------------------------------
3286
Max 0.103697 constrained
3523
Tot 0.000000 -0.000000 -0.000000
3524
----------------------------------------
3525
Max 0.114421
3526
Res 0.035278 sqrt( Sum f_i^2 / 3N )
3527
----------------------------------------
3528
Max 0.114421 constrained
3287
3529
3288
Stress-tensor-Voigt (kbar): -49.53 -49.53 -49.53 -3.42 -3.42 -3.42
3289
(Free)E + p*V (eV/cell) -6791.2545
3290
Target enthalpy (eV/cell) -6830.8489
3530
Stress-tensor-Voigt (kbar): -51.14 -51.14 -51.14 -3.33 -3.33 -3.33
3531
(Free)E + p*V (eV/cell) -6790.0186
3532
Target enthalpy (eV/cell) -6830.8991
3291
3533
3292
3534
siesta: Stress tensor (static) (eV/Ang**3):
3293
-0.030911 -0.002133 -0.002133
3294
-0.002133 -0.030911 -0.002133
3295
-0.002133 -0.002133 -0.030911
3535
-0.031915 -0.002079 -0.002079
3536
-0.002079 -0.031915 -0.002079
3537
-0.002079 -0.002079 -0.031915
3296
3538
3297
siesta: Pressure (static): 49.52578719 kBar
3539
siesta: Pressure (static): 51.13462071 kBar
3298
3540
3299
3541
siesta: Stress tensor (total) (eV/Ang**3):
3300
-0.030913 -0.002133 -0.002133
3301
-0.002133 -0.030913 -0.002133
3302
-0.002133 -0.002133 -0.030913
3542
-0.031917 -0.002080 -0.002080
3543
-0.002080 -0.031917 -0.002080
3544
-0.002080 -0.002080 -0.031917
3303
3545
3304
siesta: Pressure (total): 49.52899691 kBar
3546
siesta: Pressure (total): 51.13783702 kBar
3305
3547
FIRE: istep, dt, firenpos, firealf, magv
3306
FIRE: 27 1.2179 7 0.0990 0.0041
3548
FIRE: 27 1.2179 7 0.0990 0.0042
3307
3549
3308
siesta: Temp_ion = 0.605 K
3550
siesta: Temp_ion = 0.610 K
3309
3551
3310
3552
====================================
3311
3553
Begin MD quenched step = 28
3325
3567
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3326
3568
refcount: 1>
3327
3569
new_DM -- step: 28
3328
Initializing Density Matrix...
3329
DM filled with atomic data:
3330
<dSpData2D:DM initialized from atoms
3570
Re-using DM from previous geometries...
3571
Number of DMs in history: 1
3572
DM extrapolation coefficients:
3573
1 1.00000
3574
New DM after history re-use:
3575
<dSpData2D:SpM extrapolated using coords
3331
3576
<sparsity:sparsity for geom step 28
3332
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3333
<dData2D:DM n=5616 m=1, refcount: 1>
3577
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3578
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3334
3579
refcount: 1>
3335
3336
3580
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3337
3581
New grid distribution: 1
3338
3582
1 1: 24 1: 12 1: 6
3369
3613
Setting up quadratic distribution...
3370
3614
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3371
3615
PhiOnMesh: Number of (b)points on node 0 = 1728
3372
PhiOnMesh: nlist on node 0 = 32427
3373
3374
siesta: Eharris(eV) = -6832.107434
3375
3376
3377
siesta: Eharris(eV) = -6832.107434
3378
3379
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3380
Geom step, scf iteration, dmax: 28 1 0.863813
3616
PhiOnMesh: nlist on node 0 = 32387
3617
3618
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3619
scf: 1 -6830.869862 -6830.865752 -6830.900409 0.000895 -1.308490 0.007322
3620
scf: 2 -6830.865107 -6830.865578 -6830.900235 0.000790 -1.308951 0.022744
3621
scf: 3 -6830.865842 -6830.865790 -6830.900447 0.000501 -1.309219 0.001709
3622
scf: 4 -6830.865790 -6830.865790 -6830.900447 0.000059 -1.309226 0.000653
3623
3624
SCF Convergence by DM+H criterion
3625
max |DM_out - DM_in| : 0.0000593220
3626
max |H_out - H_in| (eV) : 0.0006529761
3627
SCF cycle converged after 4 iterations
3381
3628
3382
3629
Using DM_out to compute the final energy and forces
3383
3630
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3384
3631
3632
siesta: E_KS(eV) = -6830.8658
3633
3385
3634
siesta: Atomic forces (eV/Ang):
3386
3635
----------------------------------------
3387
Tot 0.000000 0.000000 -0.000000
3388
----------------------------------------
3389
Max 0.093977
3390
Res 0.032079 sqrt( Sum f_i^2 / 3N )
3391
----------------------------------------
3392
Max 0.093977 constrained
3636
Tot 0.000000 -0.000000 0.000000
3637
----------------------------------------
3638
Max 0.103443
3639
Res 0.032217 sqrt( Sum f_i^2 / 3N )
3640
----------------------------------------
3641
Max 0.103443 constrained
3393
3642
3394
Stress-tensor-Voigt (kbar): -49.55 -49.55 -49.55 -3.39 -3.39 -3.39
3395
(Free)E + p*V (eV/cell) -6791.2427
3396
Target enthalpy (eV/cell) -6830.8502
3643
Stress-tensor-Voigt (kbar): -51.17 -51.17 -51.17 -3.29 -3.29 -3.29
3644
(Free)E + p*V (eV/cell) -6789.9917
3645
Target enthalpy (eV/cell) -6830.9004
3397
3646
3398
3647
siesta: Stress tensor (static) (eV/Ang**3):
3399
-0.030921 -0.002113 -0.002113
3400
-0.002113 -0.030921 -0.002113
3401
-0.002113 -0.002113 -0.030921
3648
-0.031937 -0.002056 -0.002056
3649
-0.002056 -0.031937 -0.002056
3650
-0.002056 -0.002056 -0.031937
3402
3651
3403
siesta: Pressure (static): 49.54121460 kBar
3652
siesta: Pressure (static): 51.16892182 kBar
3404
3653
3405
3654
siesta: Stress tensor (total) (eV/Ang**3):
3406
-0.030923 -0.002114 -0.002114
3407
-0.002114 -0.030923 -0.002114
3408
-0.002114 -0.002114 -0.030923
3655
-0.031939 -0.002056 -0.002056
3656
-0.002056 -0.031939 -0.002056
3657
-0.002056 -0.002056 -0.031939
3409
3658
3410
siesta: Pressure (total): 49.54535838 kBar
3659
siesta: Pressure (total): 51.17309886 kBar
3411
3660
FIRE: istep, dt, firenpos, firealf, magv
3412
FIRE: 28 1.3397 8 0.0980 0.0046
3661
FIRE: 28 1.3397 8 0.0980 0.0047
3413
3662
3414
siesta: Temp_ion = 0.761 K
3663
siesta: Temp_ion = 0.769 K
3415
3664
3416
3665
====================================
3417
3666
Begin MD quenched step = 29
3431
3680
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3432
3681
refcount: 1>
3433
3682
new_DM -- step: 29
3434
Initializing Density Matrix...
3435
DM filled with atomic data:
3436
<dSpData2D:DM initialized from atoms
3683
Re-using DM from previous geometries...
3684
Number of DMs in history: 1
3685
DM extrapolation coefficients:
3686
1 1.00000
3687
New DM after history re-use:
3688
<dSpData2D:SpM extrapolated using coords
3437
3689
<sparsity:sparsity for geom step 29
3438
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3439
<dData2D:DM n=5616 m=1, refcount: 1>
3690
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3691
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3440
3692
refcount: 1>
3441
3442
3693
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3443
3694
New grid distribution: 1
3444
3695
1 1: 24 1: 12 1: 6
3475
3726
Setting up quadratic distribution...
3476
3727
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3477
3728
PhiOnMesh: Number of (b)points on node 0 = 1728
3478
PhiOnMesh: nlist on node 0 = 32427
3479
3480
siesta: Eharris(eV) = -6832.108841
3481
3482
3483
siesta: Eharris(eV) = -6832.108841
3484
3485
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3486
Geom step, scf iteration, dmax: 29 1 0.863663
3729
PhiOnMesh: nlist on node 0 = 32371
3730
3731
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3732
scf: 1 -6830.872017 -6830.867150 -6830.901807 0.001061 -1.312280 0.010011
3733
scf: 2 -6830.866091 -6830.866862 -6830.901519 0.000996 -1.312310 0.029969
3734
scf: 3 -6830.867294 -6830.867209 -6830.901866 0.000636 -1.313040 0.002086
3735
scf: 4 -6830.867210 -6830.867210 -6830.901867 0.000073 -1.313052 0.000805
3736
3737
SCF Convergence by DM+H criterion
3738
max |DM_out - DM_in| : 0.0000732014
3739
max |H_out - H_in| (eV) : 0.0008047060
3740
SCF cycle converged after 4 iterations
3487
3741
3488
3742
Using DM_out to compute the final energy and forces
3489
3743
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3490
3744
3745
siesta: E_KS(eV) = -6830.8672
3746
3491
3747
siesta: Atomic forces (eV/Ang):
3492
3748
----------------------------------------
3493
Tot -0.000000 -0.000000 -0.000000
3494
----------------------------------------
3495
Max 0.083104
3496
Res 0.027150 sqrt( Sum f_i^2 / 3N )
3497
----------------------------------------
3498
Max 0.083104 constrained
3749
Tot 0.000000 -0.000000 -0.000000
3750
----------------------------------------
3751
Max 0.089136
3752
Res 0.029196 sqrt( Sum f_i^2 / 3N )
3753
----------------------------------------
3754
Max 0.089136 constrained
3499
3755
3500
Stress-tensor-Voigt (kbar): -49.45 -49.45 -49.45 -3.23 -3.23 -3.23
3501
(Free)E + p*V (eV/cell) -6791.3237
3502
Target enthalpy (eV/cell) -6830.8517
3756
Stress-tensor-Voigt (kbar): -50.81 -50.81 -50.81 -3.39 -3.39 -3.39
3757
(Free)E + p*V (eV/cell) -6790.2821
3758
Target enthalpy (eV/cell) -6830.9019
3503
3759
3504
3760
siesta: Stress tensor (static) (eV/Ang**3):
3505
-0.030858 -0.002015 -0.002015
3506
-0.002015 -0.030858 -0.002015
3507
-0.002015 -0.002015 -0.030858
3761
-0.031710 -0.002112 -0.002112
3762
-0.002112 -0.031710 -0.002112
3763
-0.002112 -0.002112 -0.031710
3508
3764
3509
siesta: Pressure (static): 49.44064554 kBar
3765
siesta: Pressure (static): 50.80634407 kBar
3510
3766
3511
3767
siesta: Stress tensor (total) (eV/Ang**3):
3512
-0.030861 -0.002016 -0.002016
3513
-0.002016 -0.030861 -0.002016
3514
-0.002016 -0.002016 -0.030861
3768
-0.031714 -0.002113 -0.002113
3769
-0.002113 -0.031714 -0.002113
3770
-0.002113 -0.002113 -0.031714
3515
3771
3516
siesta: Pressure (total): 49.44585460 kBar
3772
siesta: Pressure (total): 50.81161420 kBar
3517
3773
FIRE: istep, dt, firenpos, firealf, magv
3518
FIRE: 29 1.4737 9 0.0970 0.0051
3774
FIRE: 29 1.4737 9 0.0970 0.0052
3519
3775
3520
siesta: Temp_ion = 0.925 K
3776
siesta: Temp_ion = 0.933 K
3521
3777
3522
3778
====================================
3523
3779
Begin MD quenched step = 30
3537
3793
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3538
3794
refcount: 1>
3539
3795
new_DM -- step: 30
3540
Initializing Density Matrix...
3541
DM filled with atomic data:
3542
<dSpData2D:DM initialized from atoms
3796
Re-using DM from previous geometries...
3797
Number of DMs in history: 1
3798
DM extrapolation coefficients:
3799
1 1.00000
3800
New DM after history re-use:
3801
<dSpData2D:SpM extrapolated using coords
3543
3802
<sparsity:sparsity for geom step 30
3544
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3545
<dData2D:DM n=5616 m=1, refcount: 1>
3803
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3804
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3546
3805
refcount: 1>
3547
3548
3806
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3549
3807
New grid distribution: 1
3550
3808
1 1: 24 1: 12 1: 6
3581
3839
Setting up quadratic distribution...
3582
3840
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3583
3841
PhiOnMesh: Number of (b)points on node 0 = 1728
3584
PhiOnMesh: nlist on node 0 = 32419
3585
3586
siesta: Eharris(eV) = -6832.110218
3587
3588
3589
siesta: Eharris(eV) = -6832.110218
3590
3591
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3592
Geom step, scf iteration, dmax: 30 1 0.863499
3842
PhiOnMesh: nlist on node 0 = 32371
3843
3844
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3845
scf: 1 -6830.874145 -6830.868552 -6830.903209 0.001227 -1.316635 0.012422
3846
scf: 2 -6830.866939 -6830.868111 -6830.902768 0.001209 -1.316497 0.037642
3847
scf: 3 -6830.868768 -6830.868639 -6830.903296 0.000775 -1.317508 0.002516
3848
scf: 4 -6830.868640 -6830.868640 -6830.903297 0.000087 -1.317518 0.000964
3849
3850
SCF Convergence by DM+H criterion
3851
max |DM_out - DM_in| : 0.0000872230
3852
max |H_out - H_in| (eV) : 0.0009640382
3853
SCF cycle converged after 4 iterations
3593
3854
3594
3855
Using DM_out to compute the final energy and forces
3595
3856
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3596
3857
3858
siesta: E_KS(eV) = -6830.8686
3859
3597
3860
siesta: Atomic forces (eV/Ang):
3598
3861
----------------------------------------
3599
Tot -0.000000 -0.000000 0.000000
3600
----------------------------------------
3601
Max 0.065018
3602
Res 0.023279 sqrt( Sum f_i^2 / 3N )
3603
----------------------------------------
3604
Max 0.065018 constrained
3862
Tot -0.000000 -0.000000 -0.000000
3863
----------------------------------------
3864
Max 0.065088
3865
Res 0.024161 sqrt( Sum f_i^2 / 3N )
3866
----------------------------------------
3867
Max 0.065088 constrained
3605
3868
3606
Stress-tensor-Voigt (kbar): -49.22 -49.22 -49.22 -3.27 -3.27 -3.27
3607
(Free)E + p*V (eV/cell) -6791.5065
3608
Target enthalpy (eV/cell) -6830.8531
3869
Stress-tensor-Voigt (kbar): -50.65 -50.65 -50.65 -3.34 -3.34 -3.34
3870
(Free)E + p*V (eV/cell) -6790.4088
3871
Target enthalpy (eV/cell) -6830.9033
3609
3872
3610
3873
siesta: Stress tensor (static) (eV/Ang**3):
3611
-0.030716 -0.002040 -0.002040
3612
-0.002040 -0.030716 -0.002040
3613
-0.002040 -0.002040 -0.030716
3874
-0.031612 -0.002081 -0.002081
3875
-0.002081 -0.031612 -0.002081
3876
-0.002081 -0.002081 -0.031612
3614
3877
3615
siesta: Pressure (static): 49.21267360 kBar
3878
siesta: Pressure (static): 50.64847467 kBar
3616
3879
3617
3880
siesta: Stress tensor (total) (eV/Ang**3):
3618
-0.030720 -0.002041 -0.002041
3619
-0.002041 -0.030720 -0.002041
3620
-0.002041 -0.002041 -0.030720
3881
-0.031616 -0.002082 -0.002082
3882
-0.002082 -0.031616 -0.002082
3883
-0.002082 -0.002082 -0.031616
3621
3884
3622
siesta: Pressure (total): 49.21900982 kBar
3885
siesta: Pressure (total): 50.65486292 kBar
3623
3886
FIRE: istep, dt, firenpos, firealf, magv
3624
3887
FIRE: 30 1.6211 10 0.0961 0.0056
3625
3888
3626
siesta: Temp_ion = 1.077 K
3889
siesta: Temp_ion = 1.086 K
3627
3890
3628
3891
====================================
3629
3892
Begin MD quenched step = 31
3643
3906
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3644
3907
refcount: 1>
3645
3908
new_DM -- step: 31
3646
Initializing Density Matrix...
3647
DM filled with atomic data:
3648
<dSpData2D:DM initialized from atoms
3909
Re-using DM from previous geometries...
3910
Number of DMs in history: 1
3911
DM extrapolation coefficients:
3912
1 1.00000
3913
New DM after history re-use:
3914
<dSpData2D:SpM extrapolated using coords
3649
3915
<sparsity:sparsity for geom step 31
3650
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3651
<dData2D:DM n=5616 m=1, refcount: 1>
3916
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
3917
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3652
3918
refcount: 1>
3653
3654
3919
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3655
3920
New grid distribution: 1
3656
3921
1 1: 24 1: 12 1: 6
3687
3952
Setting up quadratic distribution...
3688
3953
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3689
3954
PhiOnMesh: Number of (b)points on node 0 = 1728
3690
PhiOnMesh: nlist on node 0 = 32403
3691
3692
siesta: Eharris(eV) = -6832.111537
3693
3694
3695
siesta: Eharris(eV) = -6832.111537
3696
3697
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3698
Geom step, scf iteration, dmax: 31 1 0.863331
3955
PhiOnMesh: nlist on node 0 = 32371
3956
3957
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
3958
scf: 1 -6830.876029 -6830.869852 -6830.904509 0.001341 -1.321709 0.016145
3959
scf: 2 -6830.867366 -6830.869166 -6830.903824 0.001446 -1.320642 0.049086
3960
scf: 3 -6830.870174 -6830.869978 -6830.904636 0.000935 -1.322504 0.002933
3961
scf: 4 -6830.869980 -6830.869979 -6830.904637 0.000102 -1.322515 0.001126
3962
scf: 5 -6830.869979 -6830.869979 -6830.904637 0.000056 -1.322510 0.000406
3963
3964
SCF Convergence by DM+H criterion
3965
max |DM_out - DM_in| : 0.0000555265
3966
max |H_out - H_in| (eV) : 0.0004062407
3967
SCF cycle converged after 5 iterations
3699
3968
3700
3969
Using DM_out to compute the final energy and forces
3701
3970
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3702
3971
3972
siesta: E_KS(eV) = -6830.8700
3973
3703
3974
siesta: Atomic forces (eV/Ang):
3704
3975
----------------------------------------
3705
3976
Tot 0.000000 0.000000 0.000000
3706
3977
----------------------------------------
3707
Max 0.048660
3708
Res 0.020769 sqrt( Sum f_i^2 / 3N )
3978
Max 0.045631
3979
Res 0.020698 sqrt( Sum f_i^2 / 3N )
3709
3980
----------------------------------------
3710
Max 0.048660 constrained
3981
Max 0.045631 constrained
3711
3982
3712
Stress-tensor-Voigt (kbar): -49.12 -49.12 -49.12 -3.10 -3.10 -3.10
3713
(Free)E + p*V (eV/cell) -6791.5850
3714
Target enthalpy (eV/cell) -6830.8545
3983
Stress-tensor-Voigt (kbar): -50.69 -50.69 -50.69 -3.33 -3.33 -3.33
3984
(Free)E + p*V (eV/cell) -6790.3785
3985
Target enthalpy (eV/cell) -6830.9046
3715
3986
3716
3987
siesta: Stress tensor (static) (eV/Ang**3):
3717
-0.030655 -0.001933 -0.001933
3718
-0.001933 -0.030655 -0.001933
3719
-0.001933 -0.001933 -0.030655
3988
-0.031636 -0.002074 -0.002074
3989
-0.002074 -0.031636 -0.002074
3990
-0.002074 -0.002074 -0.031636
3720
3991
3721
siesta: Pressure (static): 49.11523480 kBar
3992
siesta: Pressure (static): 50.68699790 kBar
3722
3993
3723
3994
siesta: Stress tensor (total) (eV/Ang**3):
3724
-0.030660 -0.001935 -0.001935
3725
-0.001935 -0.030660 -0.001935
3726
-0.001935 -0.001935 -0.030660
3995
-0.031641 -0.002075 -0.002075
3996
-0.002075 -0.031641 -0.002075
3997
-0.002075 -0.002075 -0.031641
3727
3998
3728
siesta: Pressure (total): 49.12261398 kBar
3999
siesta: Pressure (total): 50.69443544 kBar
3729
4000
FIRE: istep, dt, firenpos, firealf, magv
3730
4001
FIRE: 31 1.7832 11 0.0951 0.0059
3731
4002
3732
siesta: Temp_ion = 1.199 K
4003
siesta: Temp_ion = 1.211 K
3733
4004
3734
4005
====================================
3735
4006
Begin MD quenched step = 32
3749
4020
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3750
4021
refcount: 1>
3751
4022
new_DM -- step: 32
3752
Initializing Density Matrix...
3753
DM filled with atomic data:
3754
<dSpData2D:DM initialized from atoms
4023
Re-using DM from previous geometries...
4024
Number of DMs in history: 1
4025
DM extrapolation coefficients:
4026
1 1.00000
4027
New DM after history re-use:
4028
<dSpData2D:SpM extrapolated using coords
3755
4029
<sparsity:sparsity for geom step 32
3756
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3757
<dData2D:DM n=5616 m=1, refcount: 1>
4030
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4031
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3758
4032
refcount: 1>
3759
3760
4033
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3761
4034
New grid distribution: 1
3762
4035
1 1: 24 1: 12 1: 6
3793
4066
Setting up quadratic distribution...
3794
4067
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3795
4068
PhiOnMesh: Number of (b)points on node 0 = 1728
3796
PhiOnMesh: nlist on node 0 = 32399
3797
3798
siesta: Eharris(eV) = -6832.112764
3799
3800
3801
siesta: Eharris(eV) = -6832.112764
3802
3803
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3804
Geom step, scf iteration, dmax: 32 1 0.863169
4069
PhiOnMesh: nlist on node 0 = 32355
4070
4071
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4072
scf: 1 -6830.877557 -6830.870999 -6830.905657 0.001404 -1.327264 0.021193
4073
scf: 2 -6830.867243 -6830.869954 -6830.904611 0.001737 -1.324666 0.064391
4074
scf: 3 -6830.871469 -6830.871178 -6830.905835 0.001129 -1.327834 0.003460
4075
scf: 4 -6830.871179 -6830.871179 -6830.905836 0.000122 -1.327847 0.001332
4076
scf: 5 -6830.871179 -6830.871179 -6830.905836 0.000065 -1.327838 0.000471
4077
4078
SCF Convergence by DM+H criterion
4079
max |DM_out - DM_in| : 0.0000649554
4080
max |H_out - H_in| (eV) : 0.0004709357
4081
SCF cycle converged after 5 iterations
3805
4082
3806
4083
Using DM_out to compute the final energy and forces
3807
4084
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3808
4085
4086
siesta: E_KS(eV) = -6830.8712
4087
3809
4088
siesta: Atomic forces (eV/Ang):
3810
4089
----------------------------------------
3811
Tot 0.000000 0.000000 -0.000000
3812
----------------------------------------
3813
Max 0.043509
3814
Res 0.019379 sqrt( Sum f_i^2 / 3N )
3815
----------------------------------------
3816
Max 0.043509 constrained
4090
Tot 0.000000 0.000000 0.000000
4091
----------------------------------------
4092
Max 0.044043
4093
Res 0.016946 sqrt( Sum f_i^2 / 3N )
4094
----------------------------------------
4095
Max 0.044043 constrained
3817
4096
3818
Stress-tensor-Voigt (kbar): -49.13 -49.13 -49.13 -3.05 -3.05 -3.05
3819
(Free)E + p*V (eV/cell) -6791.5796
3820
Target enthalpy (eV/cell) -6830.8559
4097
Stress-tensor-Voigt (kbar): -50.97 -50.97 -50.97 -3.20 -3.20 -3.20
4098
(Free)E + p*V (eV/cell) -6790.1625
4099
Target enthalpy (eV/cell) -6830.9058
3821
4100
3822
4101
siesta: Stress tensor (static) (eV/Ang**3):
3823
-0.030660 -0.001899 -0.001899
3824
-0.001899 -0.030660 -0.001899
3825
-0.001899 -0.001899 -0.030660
4102
-0.031805 -0.001994 -0.001994
4103
-0.001994 -0.031805 -0.001994
4104
-0.001994 -0.001994 -0.031805
3826
4105
3827
siesta: Pressure (static): 49.12278317 kBar
4106
siesta: Pressure (static): 50.95786839 kBar
3828
4107
3829
4108
siesta: Stress tensor (total) (eV/Ang**3):
3830
-0.030665 -0.001901 -0.001901
3831
-0.001901 -0.030665 -0.001901
3832
-0.001901 -0.001901 -0.030665
4109
-0.031810 -0.001997 -0.001997
4110
-0.001997 -0.031810 -0.001997
4111
-0.001997 -0.001997 -0.031810
3833
4112
3834
siesta: Pressure (total): 49.13099627 kBar
4113
siesta: Pressure (total): 50.96616315 kBar
3835
4114
FIRE: istep, dt, firenpos, firealf, magv
3836
4115
FIRE: 32 1.9615 12 0.0941 0.0062
3837
4116
3838
siesta: Temp_ion = 1.280 K
4117
siesta: Temp_ion = 1.297 K
3839
4118
3840
4119
====================================
3841
4120
Begin MD quenched step = 33
3855
4134
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3856
4135
refcount: 1>
3857
4136
new_DM -- step: 33
3858
Initializing Density Matrix...
3859
DM filled with atomic data:
3860
<dSpData2D:DM initialized from atoms
4137
Re-using DM from previous geometries...
4138
Number of DMs in history: 1
4139
DM extrapolation coefficients:
4140
1 1.00000
4141
New DM after history re-use:
4142
<dSpData2D:SpM extrapolated using coords
3861
4143
<sparsity:sparsity for geom step 33
3862
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3863
<dData2D:DM n=5616 m=1, refcount: 1>
4144
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4145
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3864
4146
refcount: 1>
3865
3866
4147
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3867
4148
New grid distribution: 1
3868
4149
1 1: 24 1: 12 1: 6
3899
4180
Setting up quadratic distribution...
3900
4181
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
3901
4182
PhiOnMesh: Number of (b)points on node 0 = 1728
3902
PhiOnMesh: nlist on node 0 = 32391
3903
3904
siesta: Eharris(eV) = -6832.113889
3905
3906
3907
siesta: Eharris(eV) = -6832.113889
3908
3909
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
3910
Geom step, scf iteration, dmax: 33 1 0.863021
4183
PhiOnMesh: nlist on node 0 = 32347
4184
4185
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4186
scf: 1 -6830.878517 -6830.871898 -6830.906556 0.001304 -1.333346 0.029325
4187
scf: 2 -6830.865841 -6830.870187 -6830.904845 0.002013 -1.326969 0.091571
4188
scf: 3 -6830.872608 -6830.872151 -6830.906808 0.001334 -1.333103 0.003632
4189
scf: 4 -6830.872153 -6830.872152 -6830.906810 0.000131 -1.333126 0.001432
4190
scf: 5 -6830.872152 -6830.872152 -6830.906810 0.000069 -1.333115 0.000503
4191
4192
SCF Convergence by DM+H criterion
4193
max |DM_out - DM_in| : 0.0000688675
4194
max |H_out - H_in| (eV) : 0.0005029529
4195
SCF cycle converged after 5 iterations
3911
4196
3912
4197
Using DM_out to compute the final energy and forces
3913
4198
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3914
4199
4200
siesta: E_KS(eV) = -6830.8722
4201
3915
4202
siesta: Atomic forces (eV/Ang):
3916
4203
----------------------------------------
3917
Tot 0.000000 -0.000000 -0.000000
3918
----------------------------------------
3919
Max 0.044338
3920
Res 0.019382 sqrt( Sum f_i^2 / 3N )
3921
----------------------------------------
3922
Max 0.044338 constrained
4204
Tot -0.000000 -0.000000 0.000000
4205
----------------------------------------
4206
Max 0.041769
4207
Res 0.016081 sqrt( Sum f_i^2 / 3N )
4208
----------------------------------------
4209
Max 0.041769 constrained
3923
4210
3924
Stress-tensor-Voigt (kbar): -49.14 -49.14 -49.14 -2.99 -2.99 -2.99
3925
(Free)E + p*V (eV/cell) -6791.5721
3926
Target enthalpy (eV/cell) -6830.8572
4211
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -3.06 -3.06 -3.06
4212
(Free)E + p*V (eV/cell) -6790.0455
4213
Target enthalpy (eV/cell) -6830.9068
3927
4214
3928
4215
siesta: Stress tensor (static) (eV/Ang**3):
3929
-0.030666 -0.001866 -0.001866
3930
-0.001866 -0.030666 -0.001866
3931
-0.001866 -0.001866 -0.030666
4216
-0.031897 -0.001909 -0.001909
4217
-0.001909 -0.031897 -0.001909
4218
-0.001909 -0.001909 -0.031897
3932
4219
3933
siesta: Pressure (static): 49.13337371 kBar
4220
siesta: Pressure (static): 51.10492567 kBar
3934
4221
3935
4222
siesta: Stress tensor (total) (eV/Ang**3):
3936
-0.030672 -0.001869 -0.001869
3937
-0.001869 -0.030672 -0.001869
3938
-0.001869 -0.001869 -0.030672
4223
-0.031902 -0.001912 -0.001912
4224
-0.001912 -0.031902 -0.001912
4225
-0.001912 -0.001912 -0.031902
3939
4226
3940
siesta: Pressure (total): 49.14213837 kBar
4227
siesta: Pressure (total): 51.11380876 kBar
3941
4228
FIRE: istep, dt, firenpos, firealf, magv
3942
4229
FIRE: 33 2.1577 13 0.0932 0.0063
3943
4230
3944
siesta: Temp_ion = 1.312 K
4231
siesta: Temp_ion = 1.300 K
3945
4232
3946
4233
====================================
3947
4234
Begin MD quenched step = 34
3961
4248
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
3962
4249
refcount: 1>
3963
4250
new_DM -- step: 34
3964
Initializing Density Matrix...
3965
DM filled with atomic data:
3966
<dSpData2D:DM initialized from atoms
4251
Re-using DM from previous geometries...
4252
Number of DMs in history: 1
4253
DM extrapolation coefficients:
4254
1 1.00000
4255
New DM after history re-use:
4256
<dSpData2D:SpM extrapolated using coords
3967
4257
<sparsity:sparsity for geom step 34
3968
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
3969
<dData2D:DM n=5616 m=1, refcount: 1>
4258
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4259
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
3970
4260
refcount: 1>
3971
3972
4261
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
3973
4262
New grid distribution: 1
3974
4263
1 1: 24 1: 12 1: 6
4005
4294
Setting up quadratic distribution...
4006
4295
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4007
4296
PhiOnMesh: Number of (b)points on node 0 = 1728
4008
PhiOnMesh: nlist on node 0 = 32391
4009
4010
siesta: Eharris(eV) = -6832.114924
4011
4012
4013
siesta: Eharris(eV) = -6832.114924
4014
4015
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4016
Geom step, scf iteration, dmax: 34 1 0.862893
4297
PhiOnMesh: nlist on node 0 = 32343
4298
4299
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4300
scf: 1 -6830.878639 -6830.872544 -6830.907201 0.001006 -1.339273 0.039713
4301
scf: 2 -6830.862931 -6830.869791 -6830.904448 0.002240 -1.327209 0.127713
4302
scf: 3 -6830.873605 -6830.872894 -6830.907551 0.001522 -1.337698 0.003421
4303
scf: 4 -6830.872896 -6830.872895 -6830.907552 0.000126 -1.337737 0.001390
4304
scf: 5 -6830.872895 -6830.872895 -6830.907552 0.000065 -1.337726 0.000499
4305
4306
SCF Convergence by DM+H criterion
4307
max |DM_out - DM_in| : 0.0000654796
4308
max |H_out - H_in| (eV) : 0.0004985003
4309
SCF cycle converged after 5 iterations
4017
4310
4018
4311
Using DM_out to compute the final energy and forces
4019
4312
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4020
4313
4314
siesta: E_KS(eV) = -6830.8729
4315
4021
4316
siesta: Atomic forces (eV/Ang):
4022
4317
----------------------------------------
4023
Tot 0.000000 0.000000 0.000000
4024
----------------------------------------
4025
Max 0.049098
4026
Res 0.019523 sqrt( Sum f_i^2 / 3N )
4027
----------------------------------------
4028
Max 0.049098 constrained
4318
Tot -0.000000 -0.000000 -0.000000
4319
----------------------------------------
4320
Max 0.049709
4321
Res 0.017730 sqrt( Sum f_i^2 / 3N )
4322
----------------------------------------
4323
Max 0.049709 constrained
4029
4324
4030
Stress-tensor-Voigt (kbar): -49.18 -49.18 -49.18 -2.91 -2.91 -2.91
4031
(Free)E + p*V (eV/cell) -6791.5418
4032
Target enthalpy (eV/cell) -6830.8586
4325
Stress-tensor-Voigt (kbar): -51.13 -51.13 -51.13 -3.00 -3.00 -3.00
4326
(Free)E + p*V (eV/cell) -6790.0327
4327
Target enthalpy (eV/cell) -6830.9076
4033
4328
4034
4329
siesta: Stress tensor (static) (eV/Ang**3):
4035
-0.030691 -0.001810 -0.001810
4036
-0.001810 -0.030691 -0.001810
4037
-0.001810 -0.001810 -0.030691
4330
-0.031907 -0.001871 -0.001871
4331
-0.001871 -0.031907 -0.001871
4332
-0.001871 -0.001871 -0.031907
4038
4333
4039
siesta: Pressure (static): 49.17282934 kBar
4334
siesta: Pressure (static): 51.12180222 kBar
4040
4335
4041
4336
siesta: Stress tensor (total) (eV/Ang**3):
4042
-0.030697 -0.001814 -0.001814
4043
-0.001814 -0.030697 -0.001814
4044
-0.001814 -0.001814 -0.030697
4337
-0.031913 -0.001874 -0.001874
4338
-0.001874 -0.031913 -0.001874
4339
-0.001874 -0.001874 -0.031913
4045
4340
4046
siesta: Pressure (total): 49.18181549 kBar
4341
siesta: Pressure (total): 51.13070446 kBar
4047
4342
FIRE: istep, dt, firenpos, firealf, magv
4048
FIRE: 34 2.3734 14 0.0923 0.0064
4343
FIRE: 34 2.3734 14 0.0923 0.0063
4049
4344
4050
siesta: Temp_ion = 1.295 K
4345
siesta: Temp_ion = 1.236 K
4051
4346
4052
4347
====================================
4053
4348
Begin MD quenched step = 35
4067
4362
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4068
4363
refcount: 1>
4069
4364
new_DM -- step: 35
4070
Initializing Density Matrix...
4071
DM filled with atomic data:
4072
<dSpData2D:DM initialized from atoms
4365
Re-using DM from previous geometries...
4366
Number of DMs in history: 1
4367
DM extrapolation coefficients:
4368
1 1.00000
4369
New DM after history re-use:
4370
<dSpData2D:SpM extrapolated using coords
4073
4371
<sparsity:sparsity for geom step 35
4074
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4075
<dData2D:DM n=5616 m=1, refcount: 1>
4372
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4373
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4076
4374
refcount: 1>
4077
4078
4375
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4079
4376
New grid distribution: 1
4080
4377
1 1: 24 1: 12 1: 6
4111
4408
Setting up quadratic distribution...
4112
4409
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4113
4410
PhiOnMesh: Number of (b)points on node 0 = 1728
4114
PhiOnMesh: nlist on node 0 = 32383
4115
4116
siesta: Eharris(eV) = -6832.115767
4117
4118
4119
siesta: Eharris(eV) = -6832.115767
4120
4121
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4122
Geom step, scf iteration, dmax: 35 1 0.862769
4411
PhiOnMesh: nlist on node 0 = 32339
4412
4413
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4414
scf: 1 -6830.878142 -6830.873107 -6830.907765 0.000786 -1.344243 0.050142
4415
scf: 2 -6830.859195 -6830.869085 -6830.903743 0.002359 -1.325720 0.164972
4416
scf: 3 -6830.874579 -6830.873563 -6830.908220 0.001644 -1.341071 0.002894
4417
scf: 4 -6830.873564 -6830.873564 -6830.908221 0.000107 -1.341113 0.001196
4418
scf: 5 -6830.873564 -6830.873564 -6830.908221 0.000055 -1.341106 0.000441
4419
4420
SCF Convergence by DM+H criterion
4421
max |DM_out - DM_in| : 0.0000553829
4422
max |H_out - H_in| (eV) : 0.0004405825
4423
SCF cycle converged after 5 iterations
4123
4424
4124
4425
Using DM_out to compute the final energy and forces
4125
4426
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4126
4427
4428
siesta: E_KS(eV) = -6830.8736
4429
4127
4430
siesta: Atomic forces (eV/Ang):
4128
4431
----------------------------------------
4129
Tot 0.000000 -0.000000 -0.000000
4130
----------------------------------------
4131
Max 0.055807
4132
Res 0.020904 sqrt( Sum f_i^2 / 3N )
4133
----------------------------------------
4134
Max 0.055807 constrained
4432
Tot -0.000000 -0.000000 0.000000
4433
----------------------------------------
4434
Max 0.058835
4435
Res 0.020072 sqrt( Sum f_i^2 / 3N )
4436
----------------------------------------
4437
Max 0.058835 constrained
4135
4438
4136
Stress-tensor-Voigt (kbar): -49.51 -49.51 -49.51 -2.87 -2.87 -2.87
4137
(Free)E + p*V (eV/cell) -6791.2796
4138
Target enthalpy (eV/cell) -6830.8600
4439
Stress-tensor-Voigt (kbar): -51.18 -51.18 -51.18 -2.95 -2.95 -2.95
4440
(Free)E + p*V (eV/cell) -6789.9941
4441
Target enthalpy (eV/cell) -6830.9082
4139
4442
4140
4443
siesta: Stress tensor (static) (eV/Ang**3):
4141
-0.030897 -0.001787 -0.001787
4142
-0.001787 -0.030897 -0.001787
4143
-0.001787 -0.001787 -0.030897
4444
-0.031938 -0.001840 -0.001840
4445
-0.001840 -0.031938 -0.001840
4446
-0.001840 -0.001840 -0.031938
4144
4447
4145
siesta: Pressure (static): 49.50253214 kBar
4448
siesta: Pressure (static): 51.17141654 kBar
4146
4449
4147
4450
siesta: Stress tensor (total) (eV/Ang**3):
4148
-0.030902 -0.001791 -0.001791
4149
-0.001791 -0.030902 -0.001791
4150
-0.001791 -0.001791 -0.030902
4451
-0.031944 -0.001843 -0.001843
4452
-0.001843 -0.031944 -0.001843
4453
-0.001843 -0.001843 -0.031944
4151
4454
4152
siesta: Pressure (total): 49.51139930 kBar
4455
siesta: Pressure (total): 51.17988401 kBar
4153
4456
FIRE: istep, dt, firenpos, firealf, magv
4154
FIRE: 35 2.6108 15 0.0914 0.0063
4457
FIRE: 35 2.6108 15 0.0914 0.0061
4155
4458
4156
siesta: Temp_ion = 1.237 K
4459
siesta: Temp_ion = 1.165 K
4157
4460
4158
4461
====================================
4159
4462
Begin MD quenched step = 36
4173
4476
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4174
4477
refcount: 1>
4175
4478
new_DM -- step: 36
4176
Initializing Density Matrix...
4177
DM filled with atomic data:
4178
<dSpData2D:DM initialized from atoms
4479
Re-using DM from previous geometries...
4480
Number of DMs in history: 1
4481
DM extrapolation coefficients:
4482
1 1.00000
4483
New DM after history re-use:
4484
<dSpData2D:SpM extrapolated using coords
4179
4485
<sparsity:sparsity for geom step 36
4180
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4181
<dData2D:DM n=5616 m=1, refcount: 1>
4486
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4487
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4182
4488
refcount: 1>
4183
4184
4489
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4185
4490
New grid distribution: 1
4186
4491
1 1: 24 1: 12 1: 6
4217
4522
Setting up quadratic distribution...
4218
4523
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4219
4524
PhiOnMesh: Number of (b)points on node 0 = 1728
4220
PhiOnMesh: nlist on node 0 = 32391
4221
4222
siesta: Eharris(eV) = -6832.116634
4223
4224
4225
siesta: Eharris(eV) = -6832.116634
4226
4227
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4228
Geom step, scf iteration, dmax: 36 1 0.862593
4525
PhiOnMesh: nlist on node 0 = 32323
4526
4527
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4528
scf: 1 -6830.877377 -6830.873828 -6830.908485 0.000765 -1.347641 0.059784
4529
scf: 2 -6830.855215 -6830.868414 -6830.903071 0.002356 -1.322386 0.200675
4530
scf: 3 -6830.875741 -6830.874392 -6830.909049 0.001849 -1.342739 0.002102
4531
scf: 4 -6830.874393 -6830.874392 -6830.909050 0.000075 -1.342772 0.000856
4532
4533
SCF Convergence by DM+H criterion
4534
max |DM_out - DM_in| : 0.0000754114
4535
max |H_out - H_in| (eV) : 0.0008557932
4536
SCF cycle converged after 4 iterations
4229
4537
4230
4538
Using DM_out to compute the final energy and forces
4231
4539
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4232
4540
4541
siesta: E_KS(eV) = -6830.8744
4542
4233
4543
siesta: Atomic forces (eV/Ang):
4234
4544
----------------------------------------
4235
Tot -0.000000 -0.000000 0.000000
4236
----------------------------------------
4237
Max 0.053511
4238
Res 0.021349 sqrt( Sum f_i^2 / 3N )
4239
----------------------------------------
4240
Max 0.053511 constrained
4545
Tot 0.000000 0.000000 0.000000
4546
----------------------------------------
4547
Max 0.063633
4548
Res 0.022064 sqrt( Sum f_i^2 / 3N )
4549
----------------------------------------
4550
Max 0.063633 constrained
4241
4551
4242
Stress-tensor-Voigt (kbar): -49.59 -49.59 -49.59 -2.90 -2.90 -2.90
4243
(Free)E + p*V (eV/cell) -6791.2223
4244
Target enthalpy (eV/cell) -6830.8616
4552
Stress-tensor-Voigt (kbar): -51.09 -51.09 -51.09 -2.98 -2.98 -2.98
4553
(Free)E + p*V (eV/cell) -6790.0700
4554
Target enthalpy (eV/cell) -6830.9090
4245
4555
4246
4556
siesta: Stress tensor (static) (eV/Ang**3):
4247
-0.030943 -0.001808 -0.001808
4248
-0.001808 -0.030943 -0.001808
4249
-0.001808 -0.001808 -0.030943
4557
-0.031880 -0.001859 -0.001859
4558
-0.001859 -0.031880 -0.001859
4559
-0.001859 -0.001859 -0.031880
4250
4560
4251
siesta: Pressure (static): 49.57667813 kBar
4561
siesta: Pressure (static): 51.07799046 kBar
4252
4562
4253
4563
siesta: Stress tensor (total) (eV/Ang**3):
4254
-0.030948 -0.001812 -0.001812
4255
-0.001812 -0.030948 -0.001812
4256
-0.001812 -0.001812 -0.030948
4564
-0.031885 -0.001862 -0.001862
4565
-0.001862 -0.031885 -0.001862
4566
-0.001862 -0.001862 -0.031885
4257
4567
4258
siesta: Pressure (total): 49.58514806 kBar
4568
siesta: Pressure (total): 51.08596870 kBar
4259
4569
FIRE: istep, dt, firenpos, firealf, magv
4260
FIRE: 36 2.8719 16 0.0904 0.0062
4570
FIRE: 36 2.8719 16 0.0904 0.0060
4261
4571
4262
siesta: Temp_ion = 1.203 K
4572
siesta: Temp_ion = 1.131 K
4263
4573
4264
4574
====================================
4265
4575
Begin MD quenched step = 37
4279
4589
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4280
4590
refcount: 1>
4281
4591
new_DM -- step: 37
4282
Initializing Density Matrix...
4283
DM filled with atomic data:
4284
<dSpData2D:DM initialized from atoms
4592
Re-using DM from previous geometries...
4593
Number of DMs in history: 1
4594
DM extrapolation coefficients:
4595
1 1.00000
4596
New DM after history re-use:
4597
<dSpData2D:SpM extrapolated using coords
4285
4598
<sparsity:sparsity for geom step 37
4286
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4287
<dData2D:DM n=5616 m=1, refcount: 1>
4599
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4600
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4288
4601
refcount: 1>
4289
4290
4602
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4291
4603
New grid distribution: 1
4292
4604
1 1: 24 1: 12 1: 6
4323
4635
Setting up quadratic distribution...
4324
4636
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4325
4637
PhiOnMesh: Number of (b)points on node 0 = 1728
4326
PhiOnMesh: nlist on node 0 = 32375
4327
4328
siesta: Eharris(eV) = -6832.117820
4329
4330
4331
siesta: Eharris(eV) = -6832.117820
4332
4333
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4334
Geom step, scf iteration, dmax: 37 1 0.862350
4638
PhiOnMesh: nlist on node 0 = 32331
4639
4640
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4641
scf: 1 -6830.876575 -6830.874865 -6830.909522 0.000866 -1.349060 0.068485
4642
scf: 2 -6830.851450 -6830.868026 -6830.902683 0.003181 -1.316761 0.234741
4643
scf: 3 -6830.877227 -6830.875536 -6830.910193 0.002549 -1.342272 0.000953
4644
scf: 4 -6830.875537 -6830.875537 -6830.910194 0.000034 -1.342277 0.000319
4645
4646
SCF Convergence by DM+H criterion
4647
max |DM_out - DM_in| : 0.0000344538
4648
max |H_out - H_in| (eV) : 0.0003191861
4649
SCF cycle converged after 4 iterations
4335
4650
4336
4651
Using DM_out to compute the final energy and forces
4337
4652
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4338
4653
4654
siesta: E_KS(eV) = -6830.8755
4655
4339
4656
siesta: Atomic forces (eV/Ang):
4340
4657
----------------------------------------
4341
Tot 0.000000 0.000000 0.000000
4342
----------------------------------------
4343
Max 0.059306
4344
Res 0.021118 sqrt( Sum f_i^2 / 3N )
4345
----------------------------------------
4346
Max 0.059306 constrained
4658
Tot -0.000000 0.000000 0.000000
4659
----------------------------------------
4660
Max 0.061903
4661
Res 0.021935 sqrt( Sum f_i^2 / 3N )
4662
----------------------------------------
4663
Max 0.061903 constrained
4347
4664
4348
Stress-tensor-Voigt (kbar): -49.61 -49.61 -49.61 -2.94 -2.94 -2.94
4349
(Free)E + p*V (eV/cell) -6791.2015
4350
Target enthalpy (eV/cell) -6830.8637
4665
Stress-tensor-Voigt (kbar): -51.09 -51.09 -51.09 -2.98 -2.98 -2.98
4666
(Free)E + p*V (eV/cell) -6790.0705
4667
Target enthalpy (eV/cell) -6830.9102
4351
4668
4352
4669
siesta: Stress tensor (static) (eV/Ang**3):
4353
-0.030961 -0.001831 -0.001831
4354
-0.001831 -0.030961 -0.001831
4355
-0.001831 -0.001831 -0.030961
4670
-0.031881 -0.001859 -0.001859
4671
-0.001859 -0.031881 -0.001859
4672
-0.001859 -0.001859 -0.031881
4356
4673
4357
siesta: Pressure (static): 49.60550973 kBar
4674
siesta: Pressure (static): 51.07903195 kBar
4358
4675
4359
4676
siesta: Stress tensor (total) (eV/Ang**3):
4360
-0.030966 -0.001835 -0.001835
4361
-0.001835 -0.030966 -0.001835
4362
-0.001835 -0.001835 -0.030966
4677
-0.031886 -0.001862 -0.001862
4678
-0.001862 -0.031886 -0.001862
4679
-0.001862 -0.001862 -0.031886
4363
4680
4364
siesta: Pressure (total): 49.61374744 kBar
4681
siesta: Pressure (total): 51.08677551 kBar
4365
4682
FIRE: istep, dt, firenpos, firealf, magv
4366
FIRE: 37 3.1590 17 0.0895 0.0062
4683
FIRE: 37 3.1590 17 0.0895 0.0060
4367
4684
4368
siesta: Temp_ion = 1.230 K
4685
siesta: Temp_ion = 1.157 K
4369
4686
4370
4687
====================================
4371
4688
Begin MD quenched step = 38
4385
4702
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4386
4703
refcount: 1>
4387
4704
new_DM -- step: 38
4388
Initializing Density Matrix...
4389
DM filled with atomic data:
4390
<dSpData2D:DM initialized from atoms
4705
Re-using DM from previous geometries...
4706
Number of DMs in history: 1
4707
DM extrapolation coefficients:
4708
1 1.00000
4709
New DM after history re-use:
4710
<dSpData2D:SpM extrapolated using coords
4391
4711
<sparsity:sparsity for geom step 38
4392
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4393
<dData2D:DM n=5616 m=1, refcount: 1>
4712
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4713
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4394
4714
refcount: 1>
4395
4396
4715
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4397
4716
New grid distribution: 1
4398
4717
1 1: 24 1: 12 1: 6
4429
4748
Setting up quadratic distribution...
4430
4749
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4431
4750
PhiOnMesh: Number of (b)points on node 0 = 1728
4432
PhiOnMesh: nlist on node 0 = 32383
4433
4434
siesta: Eharris(eV) = -6832.119320
4435
4436
4437
siesta: Eharris(eV) = -6832.119320
4438
4439
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4440
Geom step, scf iteration, dmax: 38 1 0.862027
4751
PhiOnMesh: nlist on node 0 = 32323
4752
4753
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4754
scf: 1 -6830.875498 -6830.876057 -6830.910714 0.001719 -1.347947 0.075861
4755
scf: 2 -6830.848208 -6830.867905 -6830.902563 0.004151 -1.309004 0.264278
4756
scf: 3 -6830.878838 -6830.876833 -6830.911490 0.003231 -1.339334 0.000579
4757
scf: 4 -6830.876833 -6830.876833 -6830.911490 0.000022 -1.339302 0.000295
4758
4759
SCF Convergence by DM+H criterion
4760
max |DM_out - DM_in| : 0.0000219077
4761
max |H_out - H_in| (eV) : 0.0002945600
4762
SCF cycle converged after 4 iterations
4441
4763
4442
4764
Using DM_out to compute the final energy and forces
4443
4765
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4444
4766
4767
siesta: E_KS(eV) = -6830.8768
4768
4445
4769
siesta: Atomic forces (eV/Ang):
4446
4770
----------------------------------------
4447
4771
Tot 0.000000 0.000000 0.000000
4448
4772
----------------------------------------
4449
Max 0.055203
4450
Res 0.019316 sqrt( Sum f_i^2 / 3N )
4773
Max 0.055839
4774
Res 0.019497 sqrt( Sum f_i^2 / 3N )
4451
4775
----------------------------------------
4452
Max 0.055203 constrained
4776
Max 0.055839 constrained
4453
4777
4454
Stress-tensor-Voigt (kbar): -49.40 -49.40 -49.40 -3.04 -3.04 -3.04
4455
(Free)E + p*V (eV/cell) -6791.3777
4456
Target enthalpy (eV/cell) -6830.8662
4778
Stress-tensor-Voigt (kbar): -50.72 -50.72 -50.72 -2.93 -2.93 -2.93
4779
(Free)E + p*V (eV/cell) -6790.3614
4780
Target enthalpy (eV/cell) -6830.9115
4457
4781
4458
4782
siesta: Stress tensor (static) (eV/Ang**3):
4459
-0.030825 -0.001895 -0.001895
4460
-0.001895 -0.030825 -0.001895
4461
-0.001895 -0.001895 -0.030825
4783
-0.031654 -0.001826 -0.001826
4784
-0.001826 -0.031654 -0.001826
4785
-0.001826 -0.001826 -0.031654
4462
4786
4463
siesta: Pressure (static): 49.38814808 kBar
4787
siesta: Pressure (static): 50.71651690 kBar
4464
4788
4465
4789
siesta: Stress tensor (total) (eV/Ang**3):
4466
-0.030831 -0.001899 -0.001899
4467
-0.001899 -0.030831 -0.001899
4468
-0.001899 -0.001899 -0.030831
4790
-0.031659 -0.001829 -0.001829
4791
-0.001829 -0.031659 -0.001829
4792
-0.001829 -0.001829 -0.031659
4469
4793
4470
siesta: Pressure (total): 49.39657189 kBar
4794
siesta: Pressure (total): 50.72444082 kBar
4471
4795
FIRE: istep, dt, firenpos, firealf, magv
4472
FIRE: 38 3.4749 18 0.0886 0.0063
4796
FIRE: 38 3.4749 18 0.0886 0.0061
4473
4797
4474
siesta: Temp_ion = 1.301 K
4798
siesta: Temp_ion = 1.176 K
4475
4799
4476
4800
====================================
4477
4801
Begin MD quenched step = 39
4491
4815
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4492
4816
refcount: 1>
4493
4817
new_DM -- step: 39
4494
Initializing Density Matrix...
4495
DM filled with atomic data:
4496
<dSpData2D:DM initialized from atoms
4818
Re-using DM from previous geometries...
4819
Number of DMs in history: 1
4820
DM extrapolation coefficients:
4821
1 1.00000
4822
New DM after history re-use:
4823
<dSpData2D:SpM extrapolated using coords
4497
4824
<sparsity:sparsity for geom step 39
4498
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4499
<dData2D:DM n=5616 m=1, refcount: 1>
4825
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4826
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4500
4827
refcount: 1>
4501
4502
4828
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4503
4829
New grid distribution: 1
4504
4830
1 1: 24 1: 12 1: 6
4535
4861
Setting up quadratic distribution...
4536
4862
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4537
4863
PhiOnMesh: Number of (b)points on node 0 = 1728
4538
PhiOnMesh: nlist on node 0 = 32367
4539
4540
siesta: Eharris(eV) = -6832.120716
4541
4542
4543
siesta: Eharris(eV) = -6832.120716
4544
4545
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4546
Geom step, scf iteration, dmax: 39 1 0.861619
4864
PhiOnMesh: nlist on node 0 = 32339
4865
4866
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4867
scf: 1 -6830.873748 -6830.876989 -6830.911647 0.002586 -1.343759 0.077885
4868
scf: 2 -6830.848661 -6830.868698 -6830.903355 0.004918 -1.300997 0.274473
4869
scf: 3 -6830.879820 -6830.877780 -6830.912438 0.003750 -1.333918 0.001389
4870
scf: 4 -6830.877782 -6830.877782 -6830.912439 0.000090 -1.333821 0.000939
4871
4872
SCF Convergence by DM+H criterion
4873
max |DM_out - DM_in| : 0.0000899120
4874
max |H_out - H_in| (eV) : 0.0009387586
4875
SCF cycle converged after 4 iterations
4547
4876
4548
4877
Using DM_out to compute the final energy and forces
4549
4878
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4550
4879
4880
siesta: E_KS(eV) = -6830.8778
4881
4551
4882
siesta: Atomic forces (eV/Ang):
4552
4883
----------------------------------------
4553
Tot -0.000000 -0.000000 -0.000000
4554
----------------------------------------
4555
Max 0.043027
4556
Res 0.014524 sqrt( Sum f_i^2 / 3N )
4557
----------------------------------------
4558
Max 0.043027 constrained
4884
Tot 0.000000 0.000000 -0.000000
4885
----------------------------------------
4886
Max 0.048436
4887
Res 0.018952 sqrt( Sum f_i^2 / 3N )
4888
----------------------------------------
4889
Max 0.048436 constrained
4559
4890
4560
Stress-tensor-Voigt (kbar): -49.35 -49.35 -49.35 -2.91 -2.91 -2.91
4561
(Free)E + p*V (eV/cell) -6791.4183
4562
Target enthalpy (eV/cell) -6830.8688
4891
Stress-tensor-Voigt (kbar): -50.38 -50.38 -50.38 -2.71 -2.71 -2.71
4892
(Free)E + p*V (eV/cell) -6790.6400
4893
Target enthalpy (eV/cell) -6830.9124
4563
4894
4564
4895
siesta: Stress tensor (static) (eV/Ang**3):
4565
-0.030795 -0.001814 -0.001814
4566
-0.001814 -0.030795 -0.001814
4567
-0.001814 -0.001814 -0.030795
4896
-0.031438 -0.001688 -0.001688
4897
-0.001688 -0.031438 -0.001688
4898
-0.001688 -0.001688 -0.031438
4568
4899
4569
siesta: Pressure (static): 49.34008376 kBar
4900
siesta: Pressure (static): 50.36910238 kBar
4570
4901
4571
4902
siesta: Stress tensor (total) (eV/Ang**3):
4572
-0.030801 -0.001818 -0.001818
4573
-0.001818 -0.030801 -0.001818
4574
-0.001818 -0.001818 -0.030801
4903
-0.031443 -0.001691 -0.001691
4904
-0.001691 -0.031443 -0.001691
4905
-0.001691 -0.001691 -0.031443
4575
4906
4576
siesta: Pressure (total): 49.34899483 kBar
4907
siesta: Pressure (total): 50.37715654 kBar
4577
4908
FIRE: istep, dt, firenpos, firealf, magv
4578
FIRE: 39 3.8224 19 0.0878 0.0064
4909
FIRE: 39 3.8224 19 0.0878 0.0060
4579
4910
4580
siesta: Temp_ion = 1.304 K
4911
siesta: Temp_ion = 1.101 K
4581
4912
4582
4913
====================================
4583
4914
Begin MD quenched step = 40
4597
4928
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4598
4929
refcount: 1>
4599
4930
new_DM -- step: 40
4600
Initializing Density Matrix...
4601
DM filled with atomic data:
4602
<dSpData2D:DM initialized from atoms
4931
Re-using DM from previous geometries...
4932
Number of DMs in history: 1
4933
DM extrapolation coefficients:
4934
1 1.00000
4935
New DM after history re-use:
4936
<dSpData2D:SpM extrapolated using coords
4603
4937
<sparsity:sparsity for geom step 40
4604
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4605
<dData2D:DM n=5616 m=1, refcount: 1>
4938
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
4939
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4606
4940
refcount: 1>
4607
4608
4941
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4609
4942
New grid distribution: 1
4610
4943
1 1: 24 1: 12 1: 6
4641
4974
Setting up quadratic distribution...
4642
4975
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4643
4976
PhiOnMesh: Number of (b)points on node 0 = 1728
4644
PhiOnMesh: nlist on node 0 = 32399
4645
4646
siesta: Eharris(eV) = -6832.121055
4647
4648
4649
siesta: Eharris(eV) = -6832.121055
4650
4651
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4652
Geom step, scf iteration, dmax: 40 1 0.861227
4977
PhiOnMesh: nlist on node 0 = 32355
4978
4979
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
4980
scf: 1 -6830.871925 -6830.877578 -6830.912235 0.003185 -1.336601 0.068083
4981
scf: 2 -6830.856627 -6830.871469 -6830.906127 0.005024 -1.297130 0.241532
4982
scf: 3 -6830.879710 -6830.878198 -6830.912856 0.003745 -1.327241 0.002198
4983
scf: 4 -6830.878202 -6830.878201 -6830.912858 0.000154 -1.327103 0.001437
4984
scf: 5 -6830.878201 -6830.878201 -6830.912858 0.000051 -1.327200 0.000507
4985
4986
SCF Convergence by DM+H criterion
4987
max |DM_out - DM_in| : 0.0000510730
4988
max |H_out - H_in| (eV) : 0.0005070768
4989
SCF cycle converged after 5 iterations
4653
4990
4654
4991
Using DM_out to compute the final energy and forces
4655
4992
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4656
4993
4994
siesta: E_KS(eV) = -6830.8782
4995
4657
4996
siesta: Atomic forces (eV/Ang):
4658
4997
----------------------------------------
4659
4998
Tot -0.000000 -0.000000 -0.000000
4660
4999
----------------------------------------
4661
Max 0.037697
4662
Res 0.015130 sqrt( Sum f_i^2 / 3N )
5000
Max 0.025019
5001
Res 0.013154 sqrt( Sum f_i^2 / 3N )
4663
5002
----------------------------------------
4664
Max 0.037697 constrained
5003
Max 0.025019 constrained
4665
5004
4666
Stress-tensor-Voigt (kbar): -48.94 -48.94 -48.94 -2.73 -2.73 -2.73
4667
(Free)E + p*V (eV/cell) -6791.7446
4668
Target enthalpy (eV/cell) -6830.8702
5005
Stress-tensor-Voigt (kbar): -50.38 -50.38 -50.38 -2.87 -2.87 -2.87
5006
(Free)E + p*V (eV/cell) -6790.6371
5007
Target enthalpy (eV/cell) -6830.9129
4669
5008
4670
5009
siesta: Stress tensor (static) (eV/Ang**3):
4671
-0.030542 -0.001700 -0.001700
4672
-0.001700 -0.030542 -0.001700
4673
-0.001700 -0.001700 -0.030542
5010
-0.031440 -0.001790 -0.001790
5011
-0.001790 -0.031440 -0.001790
5012
-0.001790 -0.001790 -0.031440
4674
5013
4675
siesta: Pressure (static): 48.93363066 kBar
5014
siesta: Pressure (static): 50.37375235 kBar
4676
5015
4677
5016
siesta: Stress tensor (total) (eV/Ang**3):
4678
-0.030547 -0.001704 -0.001704
4679
-0.001704 -0.030547 -0.001704
4680
-0.001704 -0.001704 -0.030547
5017
-0.031445 -0.001792 -0.001792
5018
-0.001792 -0.031445 -0.001792
5019
-0.001792 -0.001792 -0.031445
4681
5020
4682
siesta: Pressure (total): 48.94256197 kBar
5021
siesta: Pressure (total): 50.38129567 kBar
4683
5022
FIRE: istep, dt, firenpos, firealf, magv
4684
FIRE: 40 1.9112 0 0.1000 0.0000
5023
FIRE: 40 4.2047 20 0.0869 0.0057
4685
5024
4686
siesta: Temp_ion = 0.000 K
5025
siesta: Temp_ion = 0.979 K
4687
5026
4688
5027
====================================
4689
5028
Begin MD quenched step = 41
4703
5042
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4704
5043
refcount: 1>
4705
5044
new_DM -- step: 41
4706
Initializing Density Matrix...
4707
DM filled with atomic data:
4708
<dSpData2D:DM initialized from atoms
5045
Re-using DM from previous geometries...
5046
Number of DMs in history: 1
5047
DM extrapolation coefficients:
5048
1 1.00000
5049
New DM after history re-use:
5050
<dSpData2D:SpM extrapolated using coords
4709
5051
<sparsity:sparsity for geom step 41
4710
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4711
<dData2D:DM n=5616 m=1, refcount: 1>
5052
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5053
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4712
5054
refcount: 1>
4713
4714
5055
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4715
5056
New grid distribution: 1
4716
5057
1 1: 24 1: 12 1: 6
4747
5088
Setting up quadratic distribution...
4748
5089
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4749
5090
PhiOnMesh: Number of (b)points on node 0 = 1728
4750
PhiOnMesh: nlist on node 0 = 32407
4751
4752
siesta: Eharris(eV) = -6832.121205
4753
4754
4755
siesta: Eharris(eV) = -6832.121205
4756
4757
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4758
Geom step, scf iteration, dmax: 41 1 0.861274
5091
PhiOnMesh: nlist on node 0 = 32339
5092
5093
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5094
scf: 1 -6830.870280 -6830.877642 -6830.912299 0.003287 -1.327828 0.052443
5095
scf: 2 -6830.867027 -6830.874599 -6830.909256 0.004281 -1.298024 0.170812
5096
scf: 3 -6830.878807 -6830.878032 -6830.912689 0.003114 -1.320545 0.002635
5097
scf: 4 -6830.878037 -6830.878035 -6830.912693 0.000172 -1.320373 0.001839
5098
scf: 5 -6830.878036 -6830.878036 -6830.912693 0.000065 -1.320487 0.000751
5099
5100
SCF Convergence by DM+H criterion
5101
max |DM_out - DM_in| : 0.0000653962
5102
max |H_out - H_in| (eV) : 0.0007506316
5103
SCF cycle converged after 5 iterations
4759
5104
4760
5105
Using DM_out to compute the final energy and forces
4761
5106
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4762
5107
5108
siesta: E_KS(eV) = -6830.8780
5109
4763
5110
siesta: Atomic forces (eV/Ang):
4764
5111
----------------------------------------
4765
Tot -0.000000 0.000000 -0.000000
4766
----------------------------------------
4767
Max 0.035131
4768
Res 0.014224 sqrt( Sum f_i^2 / 3N )
4769
----------------------------------------
4770
Max 0.035131 constrained
5112
Tot 0.000000 0.000000 0.000000
5113
----------------------------------------
5114
Max 0.029275
5115
Res 0.013032 sqrt( Sum f_i^2 / 3N )
5116
----------------------------------------
5117
Max 0.029275 constrained
4771
5118
4772
Stress-tensor-Voigt (kbar): -48.93 -48.93 -48.93 -2.74 -2.74 -2.74
4773
(Free)E + p*V (eV/cell) -6791.7573
4774
Target enthalpy (eV/cell) -6830.8704
5119
Stress-tensor-Voigt (kbar): -50.38 -50.38 -50.38 -3.08 -3.08 -3.08
5120
(Free)E + p*V (eV/cell) -6790.6359
5121
Target enthalpy (eV/cell) -6830.9127
4775
5122
4776
5123
siesta: Stress tensor (static) (eV/Ang**3):
4777
-0.030537 -0.001709 -0.001709
4778
-0.001709 -0.030537 -0.001709
4779
-0.001709 -0.001709 -0.030537
5124
-0.031442 -0.001918 -0.001918
5125
-0.001918 -0.031442 -0.001918
5126
-0.001918 -0.001918 -0.031442
4780
5127
4781
siesta: Pressure (static): 48.92688111 kBar
5128
siesta: Pressure (static): 50.37591114 kBar
4782
5129
4783
5130
siesta: Stress tensor (total) (eV/Ang**3):
4784
-0.030537 -0.001709 -0.001709
4785
-0.001709 -0.030537 -0.001709
4786
-0.001709 -0.001709 -0.030537
5131
-0.031446 -0.001920 -0.001920
5132
-0.001920 -0.031446 -0.001920
5133
-0.001920 -0.001920 -0.031446
4787
5134
4788
siesta: Pressure (total): 48.92688111 kBar
5135
siesta: Pressure (total): 50.38261778 kBar
4789
5136
FIRE: istep, dt, firenpos, firealf, magv
4790
FIRE: 41 1.9112 1 0.1000 0.0004
5137
FIRE: 41 2.1023 0 0.1000 0.0000
4791
5138
4792
siesta: Temp_ion = 0.004 K
5139
siesta: Temp_ion = 0.000 K
4793
5140
4794
5141
====================================
4795
5142
Begin MD quenched step = 42
4809
5156
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4810
5157
refcount: 1>
4811
5158
new_DM -- step: 42
4812
Initializing Density Matrix...
4813
DM filled with atomic data:
4814
<dSpData2D:DM initialized from atoms
5159
Re-using DM from previous geometries...
5160
Number of DMs in history: 1
5161
DM extrapolation coefficients:
5162
1 1.00000
5163
New DM after history re-use:
5164
<dSpData2D:SpM extrapolated using coords
4815
5165
<sparsity:sparsity for geom step 42
4816
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4817
<dData2D:DM n=5616 m=1, refcount: 1>
5166
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5167
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4818
5168
refcount: 1>
4819
4820
5169
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4821
5170
New grid distribution: 1
4822
5171
1 1: 24 1: 12 1: 6
4853
5202
Setting up quadratic distribution...
4854
5203
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4855
5204
PhiOnMesh: Number of (b)points on node 0 = 1728
4856
PhiOnMesh: nlist on node 0 = 32407
4857
4858
siesta: Eharris(eV) = -6832.121309
4859
4860
4861
siesta: Eharris(eV) = -6832.121309
4862
4863
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4864
Geom step, scf iteration, dmax: 42 1 0.861308
5205
PhiOnMesh: nlist on node 0 = 32339
5206
5207
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5208
scf: 1 -6830.878422 -6830.878163 -6830.912820 0.000237 -1.320031 0.008206
5209
scf: 2 -6830.877884 -6830.878082 -6830.912739 0.000524 -1.324607 0.029007
5210
scf: 3 -6830.878192 -6830.878171 -6830.912829 0.000400 -1.321090 0.000289
5211
5212
SCF Convergence by DM+H criterion
5213
max |DM_out - DM_in| : 0.0004003218
5214
max |H_out - H_in| (eV) : 0.0002885594
5215
SCF cycle converged after 3 iterations
4865
5216
4866
5217
Using DM_out to compute the final energy and forces
4867
5218
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4868
5219
5220
siesta: E_KS(eV) = -6830.8782
5221
4869
5222
siesta: Atomic forces (eV/Ang):
4870
5223
----------------------------------------
4871
Tot 0.000000 0.000000 0.000000
4872
----------------------------------------
4873
Max 0.033467
4874
Res 0.013609 sqrt( Sum f_i^2 / 3N )
4875
----------------------------------------
4876
Max 0.033467 constrained
5224
Tot -0.000000 0.000000 -0.000000
5225
----------------------------------------
5226
Max 0.027823
5227
Res 0.012320 sqrt( Sum f_i^2 / 3N )
5228
----------------------------------------
5229
Max 0.027823 constrained
4877
5230
4878
Stress-tensor-Voigt (kbar): -48.92 -48.92 -48.92 -2.75 -2.75 -2.75
4879
(Free)E + p*V (eV/cell) -6791.7641
4880
Target enthalpy (eV/cell) -6830.8705
5231
Stress-tensor-Voigt (kbar): -50.37 -50.37 -50.37 -3.06 -3.06 -3.06
5232
(Free)E + p*V (eV/cell) -6790.6433
5233
Target enthalpy (eV/cell) -6830.9128
4881
5234
4882
5235
siesta: Stress tensor (static) (eV/Ang**3):
4883
-0.030532 -0.001715 -0.001715
4884
-0.001715 -0.030532 -0.001715
4885
-0.001715 -0.001715 -0.030532
5236
-0.031440 -0.001913 -0.001913
5237
-0.001913 -0.031440 -0.001913
5238
-0.001913 -0.001913 -0.031440
4886
5239
4887
siesta: Pressure (static): 48.91846994 kBar
5240
siesta: Pressure (static): 50.37346398 kBar
4888
5241
4889
5242
siesta: Stress tensor (total) (eV/Ang**3):
4890
-0.030532 -0.001715 -0.001715
4891
-0.001715 -0.030532 -0.001715
4892
-0.001715 -0.001715 -0.030532
5243
-0.031440 -0.001913 -0.001913
5244
-0.001913 -0.031440 -0.001913
5245
-0.001913 -0.001913 -0.031440
4893
5246
4894
siesta: Pressure (total): 48.91850035 kBar
5247
siesta: Pressure (total): 50.37346398 kBar
4895
5248
FIRE: istep, dt, firenpos, firealf, magv
4896
FIRE: 42 1.9112 2 0.1000 0.0007
5249
FIRE: 42 2.1023 1 0.1000 0.0003
4897
5250
4898
siesta: Temp_ion = 0.017 K
5251
siesta: Temp_ion = 0.004 K
4899
5252
4900
5253
====================================
4901
5254
Begin MD quenched step = 43
4915
5268
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
4916
5269
refcount: 1>
4917
5270
new_DM -- step: 43
4918
Initializing Density Matrix...
4919
DM filled with atomic data:
4920
<dSpData2D:DM initialized from atoms
5271
Re-using DM from previous geometries...
5272
Number of DMs in history: 1
5273
DM extrapolation coefficients:
5274
1 1.00000
5275
New DM after history re-use:
5276
<dSpData2D:SpM extrapolated using coords
4921
5277
<sparsity:sparsity for geom step 43
4922
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
4923
<dData2D:DM n=5616 m=1, refcount: 1>
5278
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5279
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
4924
5280
refcount: 1>
4925
4926
5281
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4927
5282
New grid distribution: 1
4928
5283
1 1: 24 1: 12 1: 6
4959
5314
Setting up quadratic distribution...
4960
5315
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
4961
5316
PhiOnMesh: Number of (b)points on node 0 = 1728
4962
PhiOnMesh: nlist on node 0 = 32407
4963
4964
siesta: Eharris(eV) = -6832.121467
4965
4966
4967
siesta: Eharris(eV) = -6832.121467
4968
4969
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
4970
Geom step, scf iteration, dmax: 43 1 0.861364
5317
PhiOnMesh: nlist on node 0 = 32339
5318
5319
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5320
scf: 1 -6830.878442 -6830.878259 -6830.912916 0.000190 -1.320614 0.006384
5321
scf: 2 -6830.878116 -6830.878217 -6830.912875 0.000390 -1.323970 0.021214
5322
scf: 3 -6830.878274 -6830.878263 -6830.912920 0.000296 -1.321404 0.000076
5323
5324
SCF Convergence by DM+H criterion
5325
max |DM_out - DM_in| : 0.0002960302
5326
max |H_out - H_in| (eV) : 0.0000764363
5327
SCF cycle converged after 3 iterations
4971
5328
4972
5329
Using DM_out to compute the final energy and forces
4973
5330
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
4974
5331
5332
siesta: E_KS(eV) = -6830.8783
5333
4975
5334
siesta: Atomic forces (eV/Ang):
4976
5335
----------------------------------------
4977
5336
Tot 0.000000 0.000000 0.000000
4978
5337
----------------------------------------
4979
Max 0.030601
4980
Res 0.012599 sqrt( Sum f_i^2 / 3N )
5338
Max 0.026516
5339
Res 0.011563 sqrt( Sum f_i^2 / 3N )
4981
5340
----------------------------------------
4982
Max 0.030601 constrained
5341
Max 0.026516 constrained
4983
5342
4984
Stress-tensor-Voigt (kbar): -48.92 -48.92 -48.92 -2.77 -2.77 -2.77
4985
(Free)E + p*V (eV/cell) -6791.7661
4986
Target enthalpy (eV/cell) -6830.8706
5343
Stress-tensor-Voigt (kbar): -50.25 -50.25 -50.25 -3.10 -3.10 -3.10
5344
(Free)E + p*V (eV/cell) -6790.7444
5345
Target enthalpy (eV/cell) -6830.9129
4987
5346
4988
5347
siesta: Stress tensor (static) (eV/Ang**3):
4989
-0.030531 -0.001727 -0.001727
4990
-0.001727 -0.030531 -0.001727
4991
-0.001727 -0.001727 -0.030531
5348
-0.031361 -0.001935 -0.001935
5349
-0.001935 -0.031361 -0.001935
5350
-0.001935 -0.001935 -0.031361
4992
5351
4993
siesta: Pressure (static): 48.91604254 kBar
5352
siesta: Pressure (static): 50.24711112 kBar
4994
5353
4995
5354
siesta: Stress tensor (total) (eV/Ang**3):
4996
-0.030531 -0.001727 -0.001727
4997
-0.001727 -0.030531 -0.001727
4998
-0.001727 -0.001727 -0.030531
5355
-0.031361 -0.001935 -0.001935
5356
-0.001935 -0.031361 -0.001935
5357
-0.001935 -0.001935 -0.031361
4999
5358
5000
siesta: Pressure (total): 48.91615790 kBar
5359
siesta: Pressure (total): 50.24713856 kBar
5001
5360
FIRE: istep, dt, firenpos, firealf, magv
5002
FIRE: 43 1.9112 3 0.1000 0.0010
5361
FIRE: 43 2.1023 2 0.1000 0.0007
5003
5362
5004
siesta: Temp_ion = 0.036 K
5363
siesta: Temp_ion = 0.015 K
5005
5364
5006
5365
====================================
5007
5366
Begin MD quenched step = 44
5021
5380
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5022
5381
refcount: 1>
5023
5382
new_DM -- step: 44
5024
Initializing Density Matrix...
5025
DM filled with atomic data:
5026
<dSpData2D:DM initialized from atoms
5383
Re-using DM from previous geometries...
5384
Number of DMs in history: 1
5385
DM extrapolation coefficients:
5386
1 1.00000
5387
New DM after history re-use:
5388
<dSpData2D:SpM extrapolated using coords
5027
5389
<sparsity:sparsity for geom step 44
5028
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5029
<dData2D:DM n=5616 m=1, refcount: 1>
5390
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5391
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5030
5392
refcount: 1>
5031
5032
5393
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5033
5394
New grid distribution: 1
5034
5395
1 1: 24 1: 12 1: 6
5065
5426
Setting up quadratic distribution...
5066
5427
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5067
5428
PhiOnMesh: Number of (b)points on node 0 = 1728
5068
PhiOnMesh: nlist on node 0 = 32415
5069
5070
siesta: Eharris(eV) = -6832.121662
5071
5072
5073
siesta: Eharris(eV) = -6832.121662
5074
5075
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5076
Geom step, scf iteration, dmax: 44 1 0.861442
5429
PhiOnMesh: nlist on node 0 = 32339
5430
5431
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5432
scf: 1 -6830.878668 -6830.878388 -6830.913045 0.000306 -1.320656 0.010213
5433
scf: 2 -6830.877989 -6830.878272 -6830.912929 0.000642 -1.326147 0.034808
5434
scf: 3 -6830.878428 -6830.878399 -6830.913057 0.000488 -1.321935 0.000198
5435
5436
SCF Convergence by DM+H criterion
5437
max |DM_out - DM_in| : 0.0004880646
5438
max |H_out - H_in| (eV) : 0.0001975387
5439
SCF cycle converged after 3 iterations
5077
5440
5078
5441
Using DM_out to compute the final energy and forces
5079
5442
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5080
5443
5444
siesta: E_KS(eV) = -6830.8784
5445
5081
5446
siesta: Atomic forces (eV/Ang):
5082
5447
----------------------------------------
5083
Tot 0.000000 0.000000 -0.000000
5084
----------------------------------------
5085
Max 0.027480
5086
Res 0.011488 sqrt( Sum f_i^2 / 3N )
5087
----------------------------------------
5088
Max 0.027480 constrained
5448
Tot -0.000000 -0.000000 -0.000000
5449
----------------------------------------
5450
Max 0.024527
5451
Res 0.010821 sqrt( Sum f_i^2 / 3N )
5452
----------------------------------------
5453
Max 0.024527 constrained
5089
5454
5090
Stress-tensor-Voigt (kbar): -48.90 -48.90 -48.90 -2.79 -2.79 -2.79
5091
(Free)E + p*V (eV/cell) -6791.7809
5092
Target enthalpy (eV/cell) -6830.8708
5455
Stress-tensor-Voigt (kbar): -50.24 -50.24 -50.24 -3.08 -3.08 -3.08
5456
(Free)E + p*V (eV/cell) -6790.7526
5457
Target enthalpy (eV/cell) -6830.9131
5093
5458
5094
5459
siesta: Stress tensor (static) (eV/Ang**3):
5095
-0.030519 -0.001742 -0.001742
5096
-0.001742 -0.030519 -0.001742
5097
-0.001742 -0.001742 -0.030519
5460
-0.031355 -0.001922 -0.001922
5461
-0.001922 -0.031355 -0.001922
5462
-0.001922 -0.001922 -0.031355
5098
5463
5099
siesta: Pressure (static): 48.89756221 kBar
5464
siesta: Pressure (static): 50.23696423 kBar
5100
5465
5101
5466
siesta: Stress tensor (total) (eV/Ang**3):
5102
-0.030519 -0.001742 -0.001742
5103
-0.001742 -0.030519 -0.001742
5104
-0.001742 -0.001742 -0.030519
5467
-0.031355 -0.001922 -0.001922
5468
-0.001922 -0.031355 -0.001922
5469
-0.001922 -0.001922 -0.031355
5105
5470
5106
siesta: Pressure (total): 48.89780724 kBar
5471
siesta: Pressure (total): 50.23706662 kBar
5107
5472
FIRE: istep, dt, firenpos, firealf, magv
5108
FIRE: 44 1.9112 4 0.1000 0.0013
5473
FIRE: 44 2.1023 3 0.1000 0.0009
5109
5474
5110
siesta: Temp_ion = 0.059 K
5475
siesta: Temp_ion = 0.031 K
5111
5476
5112
5477
====================================
5113
5478
Begin MD quenched step = 45
5127
5492
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5128
5493
refcount: 1>
5129
5494
new_DM -- step: 45
5130
Initializing Density Matrix...
5131
DM filled with atomic data:
5132
<dSpData2D:DM initialized from atoms
5495
Re-using DM from previous geometries...
5496
Number of DMs in history: 1
5497
DM extrapolation coefficients:
5498
1 1.00000
5499
New DM after history re-use:
5500
<dSpData2D:SpM extrapolated using coords
5133
5501
<sparsity:sparsity for geom step 45
5134
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5135
<dData2D:DM n=5616 m=1, refcount: 1>
5502
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5503
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5136
5504
refcount: 1>
5137
5138
5505
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5139
5506
New grid distribution: 1
5140
5507
1 1: 24 1: 12 1: 6
5171
5538
Setting up quadratic distribution...
5172
5539
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5173
5540
PhiOnMesh: Number of (b)points on node 0 = 1728
5174
PhiOnMesh: nlist on node 0 = 32423
5175
5176
siesta: Eharris(eV) = -6832.121876
5177
5178
5179
siesta: Eharris(eV) = -6832.121876
5180
5181
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5182
Geom step, scf iteration, dmax: 45 1 0.861539
5541
PhiOnMesh: nlist on node 0 = 32339
5542
5543
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5544
scf: 1 -6830.878894 -6830.878549 -6830.913207 0.000412 -1.320895 0.014047
5545
scf: 2 -6830.877789 -6830.878328 -6830.912985 0.000875 -1.328402 0.047828
5546
scf: 3 -6830.878627 -6830.878572 -6830.913229 0.000666 -1.322636 0.000248
5547
5548
SCF Convergence by DM+H criterion
5549
max |DM_out - DM_in| : 0.0006658693
5550
max |H_out - H_in| (eV) : 0.0002481660
5551
SCF cycle converged after 3 iterations
5183
5552
5184
5553
Using DM_out to compute the final energy and forces
5185
5554
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5186
5555
5556
siesta: E_KS(eV) = -6830.8786
5557
5187
5558
siesta: Atomic forces (eV/Ang):
5188
5559
----------------------------------------
5189
Tot -0.000000 -0.000000 0.000000
5190
----------------------------------------
5191
Max 0.022975
5192
Res 0.010132 sqrt( Sum f_i^2 / 3N )
5193
----------------------------------------
5194
Max 0.022975 constrained
5560
Tot 0.000000 -0.000000 0.000000
5561
----------------------------------------
5562
Max 0.021869
5563
Res 0.009919 sqrt( Sum f_i^2 / 3N )
5564
----------------------------------------
5565
Max 0.021869 constrained
5195
5566
5196
Stress-tensor-Voigt (kbar): -48.89 -48.89 -48.89 -2.81 -2.81 -2.81
5197
(Free)E + p*V (eV/cell) -6791.7891
5198
Target enthalpy (eV/cell) -6830.8709
5567
Stress-tensor-Voigt (kbar): -50.23 -50.23 -50.23 -3.06 -3.06 -3.06
5568
(Free)E + p*V (eV/cell) -6790.7566
5569
Target enthalpy (eV/cell) -6830.9132
5199
5570
5200
5571
siesta: Stress tensor (static) (eV/Ang**3):
5201
-0.030513 -0.001756 -0.001756
5202
-0.001756 -0.030513 -0.001756
5203
-0.001756 -0.001756 -0.030513
5572
-0.031352 -0.001910 -0.001910
5573
-0.001910 -0.031352 -0.001910
5574
-0.001910 -0.001910 -0.031352
5204
5575
5205
siesta: Pressure (static): 48.88731342 kBar
5576
siesta: Pressure (static): 50.23208366 kBar
5206
5577
5207
5578
siesta: Stress tensor (total) (eV/Ang**3):
5208
-0.030513 -0.001756 -0.001756
5209
-0.001756 -0.030513 -0.001756
5210
-0.001756 -0.001756 -0.030513
5579
-0.031352 -0.001910 -0.001910
5580
-0.001910 -0.031352 -0.001910
5581
-0.001910 -0.001910 -0.031352
5211
5582
5212
siesta: Pressure (total): 48.88771910 kBar
5583
siesta: Pressure (total): 50.23229927 kBar
5213
5584
FIRE: istep, dt, firenpos, firealf, magv
5214
FIRE: 45 1.9112 5 0.1000 0.0016
5585
FIRE: 45 2.1023 4 0.1000 0.0012
5215
5586
5216
siesta: Temp_ion = 0.085 K
5587
siesta: Temp_ion = 0.052 K
5217
5588
5218
5589
====================================
5219
5590
Begin MD quenched step = 46
5233
5604
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5234
5605
refcount: 1>
5235
5606
new_DM -- step: 46
5236
Initializing Density Matrix...
5237
DM filled with atomic data:
5238
<dSpData2D:DM initialized from atoms
5607
Re-using DM from previous geometries...
5608
Number of DMs in history: 1
5609
DM extrapolation coefficients:
5610
1 1.00000
5611
New DM after history re-use:
5612
<dSpData2D:SpM extrapolated using coords
5239
5613
<sparsity:sparsity for geom step 46
5240
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5241
<dData2D:DM n=5616 m=1, refcount: 1>
5614
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5615
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5242
5616
refcount: 1>
5243
5244
5617
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5245
5618
New grid distribution: 1
5246
5619
1 1: 24 1: 12 1: 6
5277
5650
Setting up quadratic distribution...
5278
5651
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5279
5652
PhiOnMesh: Number of (b)points on node 0 = 1728
5280
PhiOnMesh: nlist on node 0 = 32415
5281
5282
siesta: Eharris(eV) = -6832.121972
5283
5284
5285
siesta: Eharris(eV) = -6832.121972
5286
5287
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5288
Geom step, scf iteration, dmax: 46 1 0.861658
5653
PhiOnMesh: nlist on node 0 = 32339
5654
5655
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5656
scf: 1 -6830.879093 -6830.878728 -6830.913385 0.000505 -1.321306 0.017668
5657
scf: 2 -6830.877503 -6830.878371 -6830.913028 0.001091 -1.330722 0.060281
5658
scf: 3 -6830.878853 -6830.878764 -6830.913421 0.000832 -1.323480 0.000302
5659
5660
SCF Convergence by DM+H criterion
5661
max |DM_out - DM_in| : 0.0008315320
5662
max |H_out - H_in| (eV) : 0.0003024009
5663
SCF cycle converged after 3 iterations
5289
5664
5290
5665
Using DM_out to compute the final energy and forces
5291
5666
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5292
5667
5668
siesta: E_KS(eV) = -6830.8788
5669
5293
5670
siesta: Atomic forces (eV/Ang):
5294
5671
----------------------------------------
5295
Tot -0.000000 -0.000000 -0.000000
5296
----------------------------------------
5297
Max 0.018810
5298
Res 0.008465 sqrt( Sum f_i^2 / 3N )
5299
----------------------------------------
5300
Max 0.018810 constrained
5672
Tot 0.000000 -0.000000 0.000000
5673
----------------------------------------
5674
Max 0.018695
5675
Res 0.008996 sqrt( Sum f_i^2 / 3N )
5676
----------------------------------------
5677
Max 0.018695 constrained
5301
5678
5302
Stress-tensor-Voigt (kbar): -49.21 -49.21 -49.21 -3.18 -3.18 -3.18
5303
(Free)E + p*V (eV/cell) -6791.5289
5304
Target enthalpy (eV/cell) -6830.8709
5679
Stress-tensor-Voigt (kbar): -50.24 -50.24 -50.24 -3.04 -3.04 -3.04
5680
(Free)E + p*V (eV/cell) -6790.7500
5681
Target enthalpy (eV/cell) -6830.9134
5305
5682
5306
5683
siesta: Stress tensor (static) (eV/Ang**3):
5307
-0.030716 -0.001983 -0.001983
5308
-0.001983 -0.030716 -0.001983
5309
-0.001983 -0.001983 -0.030716
5684
-0.031357 -0.001894 -0.001894
5685
-0.001894 -0.031357 -0.001894
5686
-0.001894 -0.001894 -0.031357
5310
5687
5311
siesta: Pressure (static): 49.21266799 kBar
5688
siesta: Pressure (static): 50.24038690 kBar
5312
5689
5313
5690
siesta: Stress tensor (total) (eV/Ang**3):
5314
-0.030716 -0.001983 -0.001983
5315
-0.001983 -0.030716 -0.001983
5316
-0.001983 -0.001983 -0.030716
5691
-0.031357 -0.001894 -0.001894
5692
-0.001894 -0.031357 -0.001894
5693
-0.001894 -0.001894 -0.031357
5317
5694
5318
siesta: Pressure (total): 49.21324843 kBar
5695
siesta: Pressure (total): 50.24074375 kBar
5319
5696
FIRE: istep, dt, firenpos, firealf, magv
5320
FIRE: 46 1.9112 6 0.1000 0.0017
5697
FIRE: 46 2.1023 5 0.1000 0.0015
5321
5698
5322
siesta: Temp_ion = 0.090 K
5699
siesta: Temp_ion = 0.075 K
5323
5700
5324
5701
====================================
5325
5702
Begin MD quenched step = 47
5339
5716
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5340
5717
refcount: 1>
5341
5718
new_DM -- step: 47
5342
Initializing Density Matrix...
5343
DM filled with atomic data:
5344
<dSpData2D:DM initialized from atoms
5719
Re-using DM from previous geometries...
5720
Number of DMs in history: 1
5721
DM extrapolation coefficients:
5722
1 1.00000
5723
New DM after history re-use:
5724
<dSpData2D:SpM extrapolated using coords
5345
5725
<sparsity:sparsity for geom step 47
5346
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5347
<dData2D:DM n=5616 m=1, refcount: 1>
5726
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5727
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5348
5728
refcount: 1>
5349
5350
5729
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5351
5730
New grid distribution: 1
5352
5731
1 1: 24 1: 12 1: 6
5383
5762
Setting up quadratic distribution...
5384
5763
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5385
5764
PhiOnMesh: Number of (b)points on node 0 = 1728
5386
PhiOnMesh: nlist on node 0 = 32415
5387
5388
siesta: Eharris(eV) = -6832.122049
5389
5390
5391
siesta: Eharris(eV) = -6832.122049
5392
5393
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5394
Geom step, scf iteration, dmax: 47 1 0.861760
5765
PhiOnMesh: nlist on node 0 = 32347
5766
5767
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5768
scf: 1 -6830.879245 -6830.878909 -6830.913567 0.000581 -1.321858 0.021074
5769
scf: 2 -6830.877136 -6830.878392 -6830.913049 0.001283 -1.333042 0.072028
5770
scf: 3 -6830.879090 -6830.878961 -6830.913618 0.000981 -1.324427 0.000342
5771
5772
SCF Convergence by DM+H criterion
5773
max |DM_out - DM_in| : 0.0009806900
5774
max |H_out - H_in| (eV) : 0.0003420328
5775
SCF cycle converged after 3 iterations
5395
5776
5396
5777
Using DM_out to compute the final energy and forces
5397
5778
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5398
5779
5780
siesta: E_KS(eV) = -6830.8790
5781
5399
5782
siesta: Atomic forces (eV/Ang):
5400
5783
----------------------------------------
5401
Tot -0.000000 -0.000000 -0.000000
5402
----------------------------------------
5403
Max 0.020910
5404
Res 0.008795 sqrt( Sum f_i^2 / 3N )
5405
----------------------------------------
5406
Max 0.020910 constrained
5784
Tot 0.000000 -0.000000 -0.000000
5785
----------------------------------------
5786
Max 0.015185
5787
Res 0.008169 sqrt( Sum f_i^2 / 3N )
5788
----------------------------------------
5789
Max 0.015185 constrained
5407
5790
5408
Stress-tensor-Voigt (kbar): -49.09 -49.09 -49.09 -3.08 -3.08 -3.08
5409
(Free)E + p*V (eV/cell) -6791.6294
5410
Target enthalpy (eV/cell) -6830.8709
5791
Stress-tensor-Voigt (kbar): -50.23 -50.23 -50.23 -3.01 -3.01 -3.01
5792
(Free)E + p*V (eV/cell) -6790.7564
5793
Target enthalpy (eV/cell) -6830.9136
5411
5794
5412
5795
siesta: Stress tensor (static) (eV/Ang**3):
5413
-0.030637 -0.001919 -0.001919
5414
-0.001919 -0.030637 -0.001919
5415
-0.001919 -0.001919 -0.030637
5796
-0.031352 -0.001878 -0.001878
5797
-0.001878 -0.031352 -0.001878
5798
-0.001878 -0.001878 -0.031352
5416
5799
5417
siesta: Pressure (static): 49.08687907 kBar
5800
siesta: Pressure (static): 50.23249432 kBar
5418
5801
5419
5802
siesta: Stress tensor (total) (eV/Ang**3):
5420
-0.030638 -0.001919 -0.001919
5421
-0.001919 -0.030638 -0.001919
5422
-0.001919 -0.001919 -0.030638
5803
-0.031353 -0.001878 -0.001878
5804
-0.001878 -0.031353 -0.001878
5805
-0.001878 -0.001878 -0.031353
5423
5806
5424
siesta: Pressure (total): 49.08749701 kBar
5807
siesta: Pressure (total): 50.23300660 kBar
5425
5808
FIRE: istep, dt, firenpos, firealf, magv
5426
FIRE: 47 2.1023 7 0.0990 0.0017
5809
FIRE: 47 2.1023 6 0.1000 0.0017
5427
5810
5428
siesta: Temp_ion = 0.088 K
5811
siesta: Temp_ion = 0.098 K
5429
5812
5430
5813
====================================
5431
5814
Begin MD quenched step = 48
5445
5828
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5446
5829
refcount: 1>
5447
5830
new_DM -- step: 48
5448
Initializing Density Matrix...
5449
DM filled with atomic data:
5450
<dSpData2D:DM initialized from atoms
5831
Re-using DM from previous geometries...
5832
Number of DMs in history: 1
5833
DM extrapolation coefficients:
5834
1 1.00000
5835
New DM after history re-use:
5836
<dSpData2D:SpM extrapolated using coords
5451
5837
<sparsity:sparsity for geom step 48
5452
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5453
<dData2D:DM n=5616 m=1, refcount: 1>
5838
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5839
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5454
5840
refcount: 1>
5455
5456
5841
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5457
5842
New grid distribution: 1
5458
5843
1 1: 24 1: 12 1: 6
5489
5874
Setting up quadratic distribution...
5490
5875
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5491
5876
PhiOnMesh: Number of (b)points on node 0 = 1728
5492
PhiOnMesh: nlist on node 0 = 32415
5493
5494
siesta: Eharris(eV) = -6832.122140
5495
5496
5497
siesta: Eharris(eV) = -6832.122140
5498
5499
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5500
Geom step, scf iteration, dmax: 48 1 0.861853
5877
PhiOnMesh: nlist on node 0 = 32347
5878
5879
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5880
scf: 1 -6830.879340 -6830.879086 -6830.913743 0.000635 -1.322518 0.024134
5881
scf: 2 -6830.876714 -6830.878393 -6830.913050 0.001444 -1.335259 0.082643
5882
scf: 3 -6830.879326 -6830.879154 -6830.913811 0.001107 -1.325426 0.000365
5883
scf: 4 -6830.879154 -6830.879154 -6830.913811 0.000014 -1.325420 0.000177
5884
5885
SCF Convergence by DM+H criterion
5886
max |DM_out - DM_in| : 0.0000143736
5887
max |H_out - H_in| (eV) : 0.0001768670
5888
SCF cycle converged after 4 iterations
5501
5889
5502
5890
Using DM_out to compute the final energy and forces
5503
5891
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5504
5892
5893
siesta: E_KS(eV) = -6830.8792
5894
5505
5895
siesta: Atomic forces (eV/Ang):
5506
5896
----------------------------------------
5507
Tot -0.000000 -0.000000 -0.000000
5508
----------------------------------------
5509
Max 0.022244
5510
Res 0.008840 sqrt( Sum f_i^2 / 3N )
5511
----------------------------------------
5512
Max 0.022244 constrained
5897
Tot 0.000000 0.000000 -0.000000
5898
----------------------------------------
5899
Max 0.012837
5900
Res 0.007509 sqrt( Sum f_i^2 / 3N )
5901
----------------------------------------
5902
Max 0.012837 constrained
5513
5903
5514
Stress-tensor-Voigt (kbar): -49.06 -49.06 -49.06 -3.09 -3.09 -3.09
5515
(Free)E + p*V (eV/cell) -6791.6491
5516
Target enthalpy (eV/cell) -6830.8708
5904
Stress-tensor-Voigt (kbar): -50.22 -50.22 -50.22 -2.98 -2.98 -2.98
5905
(Free)E + p*V (eV/cell) -6790.7664
5906
Target enthalpy (eV/cell) -6830.9138
5517
5907
5518
5908
siesta: Stress tensor (static) (eV/Ang**3):
5519
-0.030622 -0.001929 -0.001929
5520
-0.001929 -0.030622 -0.001929
5521
-0.001929 -0.001929 -0.030622
5909
-0.031345 -0.001858 -0.001858
5910
-0.001858 -0.031345 -0.001858
5911
-0.001858 -0.001858 -0.031345
5522
5912
5523
siesta: Pressure (static): 49.06218401 kBar
5913
siesta: Pressure (static): 50.22011731 kBar
5524
5914
5525
5915
siesta: Stress tensor (total) (eV/Ang**3):
5526
-0.030622 -0.001929 -0.001929
5527
-0.001929 -0.030622 -0.001929
5528
-0.001929 -0.001929 -0.030622
5916
-0.031345 -0.001858 -0.001858
5917
-0.001858 -0.031345 -0.001858
5918
-0.001858 -0.001858 -0.031345
5529
5919
5530
siesta: Pressure (total): 49.06278413 kBar
5920
siesta: Pressure (total): 50.22078537 kBar
5531
5921
FIRE: istep, dt, firenpos, firealf, magv
5532
FIRE: 48 2.3126 8 0.0980 0.0017
5922
FIRE: 48 2.3126 7 0.0990 0.0019
5533
5923
5534
siesta: Temp_ion = 0.089 K
5924
siesta: Temp_ion = 0.118 K
5535
5925
5536
5926
====================================
5537
5927
Begin MD quenched step = 49
5551
5941
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5552
5942
refcount: 1>
5553
5943
new_DM -- step: 49
5554
Initializing Density Matrix...
5555
DM filled with atomic data:
5556
<dSpData2D:DM initialized from atoms
5944
Re-using DM from previous geometries...
5945
Number of DMs in history: 1
5946
DM extrapolation coefficients:
5947
1 1.00000
5948
New DM after history re-use:
5949
<dSpData2D:SpM extrapolated using coords
5557
5950
<sparsity:sparsity for geom step 49
5558
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5559
<dData2D:DM n=5616 m=1, refcount: 1>
5951
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
5952
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5560
5953
refcount: 1>
5561
5562
5954
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5563
5955
New grid distribution: 1
5564
5956
1 1: 24 1: 12 1: 6
5595
5987
Setting up quadratic distribution...
5596
5988
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5597
5989
PhiOnMesh: Number of (b)points on node 0 = 1728
5598
PhiOnMesh: nlist on node 0 = 32431
5599
5600
siesta: Eharris(eV) = -6832.122262
5601
5602
5603
siesta: Eharris(eV) = -6832.122262
5604
5605
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5606
Geom step, scf iteration, dmax: 49 1 0.861935
5990
PhiOnMesh: nlist on node 0 = 32363
5991
5992
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
5993
scf: 1 -6830.879362 -6830.879256 -6830.913914 0.000727 -1.323026 0.029202
5994
scf: 2 -6830.875654 -6830.878205 -6830.912862 0.001721 -1.338427 0.100729
5995
scf: 3 -6830.879621 -6830.879360 -6830.914017 0.001324 -1.326514 0.000461
5996
scf: 4 -6830.879360 -6830.879360 -6830.914017 0.000017 -1.326504 0.000208
5997
5998
SCF Convergence by DM+H criterion
5999
max |DM_out - DM_in| : 0.0000173508
6000
max |H_out - H_in| (eV) : 0.0002084312
6001
SCF cycle converged after 4 iterations
5607
6002
5608
6003
Using DM_out to compute the final energy and forces
5609
6004
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5610
6005
6006
siesta: E_KS(eV) = -6830.8794
6007
5611
6008
siesta: Atomic forces (eV/Ang):
5612
6009
----------------------------------------
5613
Tot -0.000000 -0.000000 -0.000000
5614
----------------------------------------
5615
Max 0.021977
5616
Res 0.008532 sqrt( Sum f_i^2 / 3N )
5617
----------------------------------------
5618
Max 0.021977 constrained
6010
Tot -0.000000 0.000000 0.000000
6011
----------------------------------------
6012
Max 0.013717
6013
Res 0.007232 sqrt( Sum f_i^2 / 3N )
6014
----------------------------------------
6015
Max 0.013717 constrained
5619
6016
5620
Stress-tensor-Voigt (kbar): -49.04 -49.04 -49.04 -3.09 -3.09 -3.09
5621
(Free)E + p*V (eV/cell) -6791.6677
5622
Target enthalpy (eV/cell) -6830.8708
6017
Stress-tensor-Voigt (kbar): -50.22 -50.22 -50.22 -2.95 -2.95 -2.95
6018
(Free)E + p*V (eV/cell) -6790.7676
6019
Target enthalpy (eV/cell) -6830.9140
5623
6020
5624
6021
siesta: Stress tensor (static) (eV/Ang**3):
5625
-0.030607 -0.001931 -0.001931
5626
-0.001931 -0.030607 -0.001931
5627
-0.001931 -0.001931 -0.030607
6022
-0.031344 -0.001841 -0.001841
6023
-0.001841 -0.031344 -0.001841
6024
-0.001841 -0.001841 -0.031344
5628
6025
5629
siesta: Pressure (static): 49.03891478 kBar
6026
siesta: Pressure (static): 50.21872503 kBar
5630
6027
5631
6028
siesta: Stress tensor (total) (eV/Ang**3):
5632
-0.030608 -0.001931 -0.001931
5633
-0.001931 -0.030608 -0.001931
5634
-0.001931 -0.001931 -0.030608
6029
-0.031344 -0.001841 -0.001841
6030
-0.001841 -0.031344 -0.001841
6031
-0.001841 -0.001841 -0.031344
5635
6032
5636
siesta: Pressure (total): 49.03952259 kBar
6033
siesta: Pressure (total): 50.21953534 kBar
5637
6034
FIRE: istep, dt, firenpos, firealf, magv
5638
FIRE: 49 2.5438 9 0.0970 0.0017
6035
FIRE: 49 2.5438 8 0.0980 0.0020
5639
6036
5640
siesta: Temp_ion = 0.095 K
6037
siesta: Temp_ion = 0.139 K
5641
6038
5642
6039
====================================
5643
6040
Begin MD quenched step = 50
5657
6054
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5658
6055
refcount: 1>
5659
6056
new_DM -- step: 50
5660
Initializing Density Matrix...
5661
DM filled with atomic data:
5662
<dSpData2D:DM initialized from atoms
6057
Re-using DM from previous geometries...
6058
Number of DMs in history: 1
6059
DM extrapolation coefficients:
6060
1 1.00000
6061
New DM after history re-use:
6062
<dSpData2D:SpM extrapolated using coords
5663
6063
<sparsity:sparsity for geom step 50
5664
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5665
<dData2D:DM n=5616 m=1, refcount: 1>
6064
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6065
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5666
6066
refcount: 1>
5667
5668
6067
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5669
6068
New grid distribution: 1
5670
6069
1 1: 24 1: 12 1: 6
5701
6100
Setting up quadratic distribution...
5702
6101
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5703
6102
PhiOnMesh: Number of (b)points on node 0 = 1728
5704
PhiOnMesh: nlist on node 0 = 32423
5705
5706
siesta: Eharris(eV) = -6832.122396
5707
5708
5709
siesta: Eharris(eV) = -6832.122396
5710
5711
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5712
Geom step, scf iteration, dmax: 50 1 0.862004
6103
PhiOnMesh: nlist on node 0 = 32363
6104
6105
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6106
scf: 1 -6830.879281 -6830.879430 -6830.914087 0.000800 -1.323546 0.034809
6107
scf: 2 -6830.874158 -6830.877890 -6830.912547 0.001990 -1.341764 0.120397
6108
scf: 3 -6830.879963 -6830.879580 -6830.914237 0.001541 -1.327633 0.000488
6109
scf: 4 -6830.879580 -6830.879580 -6830.914237 0.000017 -1.327617 0.000207
6110
6111
SCF Convergence by DM+H criterion
6112
max |DM_out - DM_in| : 0.0000169420
6113
max |H_out - H_in| (eV) : 0.0002073260
6114
SCF cycle converged after 4 iterations
5713
6115
5714
6116
Using DM_out to compute the final energy and forces
5715
6117
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5716
6118
6119
siesta: E_KS(eV) = -6830.8796
6120
5717
6121
siesta: Atomic forces (eV/Ang):
5718
6122
----------------------------------------
5719
Tot -0.000000 -0.000000 -0.000000
5720
----------------------------------------
5721
Max 0.019983
5722
Res 0.008365 sqrt( Sum f_i^2 / 3N )
5723
----------------------------------------
5724
Max 0.019983 constrained
6123
Tot -0.000000 0.000000 0.000000
6124
----------------------------------------
6125
Max 0.014349
6126
Res 0.007026 sqrt( Sum f_i^2 / 3N )
6127
----------------------------------------
6128
Max 0.014349 constrained
5725
6129
5726
Stress-tensor-Voigt (kbar): -49.20 -49.20 -49.20 -3.26 -3.26 -3.26
5727
(Free)E + p*V (eV/cell) -6791.5384
5728
Target enthalpy (eV/cell) -6830.8708
6130
Stress-tensor-Voigt (kbar): -50.34 -50.34 -50.34 -2.90 -2.90 -2.90
6131
(Free)E + p*V (eV/cell) -6790.6702
6132
Target enthalpy (eV/cell) -6830.9142
5729
6133
5730
6134
siesta: Stress tensor (static) (eV/Ang**3):
5731
-0.030708 -0.002036 -0.002036
5732
-0.002036 -0.030708 -0.002036
5733
-0.002036 -0.002036 -0.030708
6135
-0.031420 -0.001808 -0.001808
6136
-0.001808 -0.031420 -0.001808
6137
-0.001808 -0.001808 -0.031420
5734
6138
5735
siesta: Pressure (static): 49.20053569 kBar
6139
siesta: Pressure (static): 50.34061907 kBar
5736
6140
5737
6141
siesta: Stress tensor (total) (eV/Ang**3):
5738
-0.030709 -0.002036 -0.002036
5739
-0.002036 -0.030709 -0.002036
5740
-0.002036 -0.002036 -0.030709
6142
-0.031420 -0.001808 -0.001808
6143
-0.001808 -0.031420 -0.001808
6144
-0.001808 -0.001808 -0.031420
5741
6145
5742
siesta: Pressure (total): 49.20118334 kBar
6146
siesta: Pressure (total): 50.34157055 kBar
5743
6147
FIRE: istep, dt, firenpos, firealf, magv
5744
FIRE: 50 2.7982 10 0.0961 0.0018
6148
FIRE: 50 2.7982 9 0.0970 0.0022
5745
6149
5746
siesta: Temp_ion = 0.100 K
6150
siesta: Temp_ion = 0.159 K
5747
6151
5748
6152
====================================
5749
6153
Begin MD quenched step = 51
5763
6167
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5764
6168
refcount: 1>
5765
6169
new_DM -- step: 51
5766
Initializing Density Matrix...
5767
DM filled with atomic data:
5768
<dSpData2D:DM initialized from atoms
6170
Re-using DM from previous geometries...
6171
Number of DMs in history: 1
6172
DM extrapolation coefficients:
6173
1 1.00000
6174
New DM after history re-use:
6175
<dSpData2D:SpM extrapolated using coords
5769
6176
<sparsity:sparsity for geom step 51
5770
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5771
<dData2D:DM n=5616 m=1, refcount: 1>
6177
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6178
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5772
6179
refcount: 1>
5773
5774
6180
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5775
6181
New grid distribution: 1
5776
6182
1 1: 24 1: 12 1: 6
5807
6213
Setting up quadratic distribution...
5808
6214
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5809
6215
PhiOnMesh: Number of (b)points on node 0 = 1728
5810
PhiOnMesh: nlist on node 0 = 32423
5811
5812
siesta: Eharris(eV) = -6832.122541
5813
5814
5815
siesta: Eharris(eV) = -6832.122541
5816
5817
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5818
Geom step, scf iteration, dmax: 51 1 0.862060
6216
PhiOnMesh: nlist on node 0 = 32371
6217
6218
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6219
scf: 1 -6830.879050 -6830.879606 -6830.914263 0.000838 -1.324002 0.040696
6220
scf: 2 -6830.872268 -6830.877461 -6830.912119 0.002225 -1.345114 0.140818
6221
scf: 3 -6830.880347 -6830.879814 -6830.914471 0.001736 -1.328704 0.000489
6222
scf: 4 -6830.879814 -6830.879814 -6830.914471 0.000015 -1.328688 0.000196
6223
6224
SCF Convergence by DM+H criterion
6225
max |DM_out - DM_in| : 0.0000154876
6226
max |H_out - H_in| (eV) : 0.0001955763
6227
SCF cycle converged after 4 iterations
5819
6228
5820
6229
Using DM_out to compute the final energy and forces
5821
6230
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5822
6231
6232
siesta: E_KS(eV) = -6830.8798
6233
5823
6234
siesta: Atomic forces (eV/Ang):
5824
6235
----------------------------------------
5825
Tot -0.000000 -0.000000 -0.000000
5826
----------------------------------------
5827
Max 0.018142
5828
Res 0.007885 sqrt( Sum f_i^2 / 3N )
5829
----------------------------------------
5830
Max 0.018142 constrained
6236
Tot -0.000000 -0.000000 0.000000
6237
----------------------------------------
6238
Max 0.014509
6239
Res 0.006340 sqrt( Sum f_i^2 / 3N )
6240
----------------------------------------
6241
Max 0.014509 constrained
5831
6242
5832
Stress-tensor-Voigt (kbar): -49.17 -49.17 -49.17 -3.23 -3.23 -3.23
5833
(Free)E + p*V (eV/cell) -6791.5619
5834
Target enthalpy (eV/cell) -6830.8706
6243
Stress-tensor-Voigt (kbar): -50.24 -50.24 -50.24 -2.91 -2.91 -2.91
6244
(Free)E + p*V (eV/cell) -6790.7552
6245
Target enthalpy (eV/cell) -6830.9145
5835
6246
5836
6247
siesta: Stress tensor (static) (eV/Ang**3):
5837
-0.030690 -0.002015 -0.002015
5838
-0.002015 -0.030690 -0.002015
5839
-0.002015 -0.002015 -0.030690
6248
-0.031354 -0.001814 -0.001814
6249
-0.001814 -0.031354 -0.001814
6250
-0.001814 -0.001814 -0.031354
5840
6251
5841
siesta: Pressure (static): 49.17097055 kBar
6252
siesta: Pressure (static): 50.23449739 kBar
5842
6253
5843
6254
siesta: Stress tensor (total) (eV/Ang**3):
5844
-0.030690 -0.002015 -0.002015
5845
-0.002015 -0.030690 -0.002015
5846
-0.002015 -0.002015 -0.030690
6255
-0.031354 -0.001814 -0.001814
6256
-0.001814 -0.031354 -0.001814
6257
-0.001814 -0.001814 -0.031354
5847
6258
5848
siesta: Pressure (total): 49.17165335 kBar
6259
siesta: Pressure (total): 50.23558345 kBar
5849
6260
FIRE: istep, dt, firenpos, firealf, magv
5850
FIRE: 51 3.0780 11 0.0951 0.0018
6261
FIRE: 51 3.0780 10 0.0961 0.0023
5851
6262
5852
siesta: Temp_ion = 0.108 K
6263
siesta: Temp_ion = 0.177 K
5853
6264
5854
6265
====================================
5855
6266
Begin MD quenched step = 52
5869
6280
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5870
6281
refcount: 1>
5871
6282
new_DM -- step: 52
5872
Initializing Density Matrix...
5873
DM filled with atomic data:
5874
<dSpData2D:DM initialized from atoms
6283
Re-using DM from previous geometries...
6284
Number of DMs in history: 1
6285
DM extrapolation coefficients:
6286
1 1.00000
6287
New DM after history re-use:
6288
<dSpData2D:SpM extrapolated using coords
5875
6289
<sparsity:sparsity for geom step 52
5876
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5877
<dData2D:DM n=5616 m=1, refcount: 1>
6290
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6291
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5878
6292
refcount: 1>
5879
5880
6293
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5881
6294
New grid distribution: 1
5882
6295
1 1: 24 1: 12 1: 6
5913
6326
Setting up quadratic distribution...
5914
6327
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
5915
6328
PhiOnMesh: Number of (b)points on node 0 = 1728
5916
PhiOnMesh: nlist on node 0 = 32427
5917
5918
siesta: Eharris(eV) = -6832.122713
5919
5920
5921
siesta: Eharris(eV) = -6832.122713
5922
5923
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
5924
Geom step, scf iteration, dmax: 52 1 0.862106
6329
PhiOnMesh: nlist on node 0 = 32371
6330
6331
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6332
scf: 1 -6830.878689 -6830.879784 -6830.914441 0.000831 -1.324401 0.045721
6333
scf: 2 -6830.870306 -6830.877013 -6830.911670 0.002407 -1.347872 0.158439
6334
scf: 3 -6830.880739 -6830.880051 -6830.914708 0.001894 -1.329566 0.000457
6335
scf: 4 -6830.880051 -6830.880051 -6830.914708 0.000012 -1.329534 0.000151
6336
6337
SCF Convergence by DM+H criterion
6338
max |DM_out - DM_in| : 0.0000115686
6339
max |H_out - H_in| (eV) : 0.0001514233
6340
SCF cycle converged after 4 iterations
5925
6341
5926
6342
Using DM_out to compute the final energy and forces
5927
6343
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5928
6344
6345
siesta: E_KS(eV) = -6830.8801
6346
5929
6347
siesta: Atomic forces (eV/Ang):
5930
6348
----------------------------------------
5931
6349
Tot -0.000000 -0.000000 -0.000000
5932
6350
----------------------------------------
5933
Max 0.017616
5934
Res 0.007375 sqrt( Sum f_i^2 / 3N )
6351
Max 0.013948
6352
Res 0.005951 sqrt( Sum f_i^2 / 3N )
5935
6353
----------------------------------------
5936
Max 0.017616 constrained
6354
Max 0.013948 constrained
5937
6355
5938
Stress-tensor-Voigt (kbar): -49.16 -49.16 -49.16 -3.17 -3.17 -3.17
5939
(Free)E + p*V (eV/cell) -6791.5708
5940
Target enthalpy (eV/cell) -6830.8704
6356
Stress-tensor-Voigt (kbar): -50.10 -50.10 -50.10 -2.95 -2.95 -2.95
6357
(Free)E + p*V (eV/cell) -6790.8618
6358
Target enthalpy (eV/cell) -6830.9147
5941
6359
5942
6360
siesta: Stress tensor (static) (eV/Ang**3):
5943
-0.030683 -0.001980 -0.001980
5944
-0.001980 -0.030683 -0.001980
5945
-0.001980 -0.001980 -0.030683
6361
-0.031270 -0.001839 -0.001839
6362
-0.001839 -0.031270 -0.001839
6363
-0.001839 -0.001839 -0.031270
5946
6364
5947
siesta: Pressure (static): 49.15949217 kBar
6365
siesta: Pressure (static): 50.10134264 kBar
5948
6366
5949
6367
siesta: Stress tensor (total) (eV/Ang**3):
5950
-0.030683 -0.001980 -0.001980
5951
-0.001980 -0.030683 -0.001980
5952
-0.001980 -0.001980 -0.030683
6368
-0.031271 -0.001839 -0.001839
6369
-0.001839 -0.031271 -0.001839
6370
-0.001839 -0.001839 -0.031271
5953
6371
5954
siesta: Pressure (total): 49.16022892 kBar
6372
siesta: Pressure (total): 50.10255733 kBar
5955
6373
FIRE: istep, dt, firenpos, firealf, magv
5956
FIRE: 52 3.3858 12 0.0941 0.0019
6374
FIRE: 52 3.3858 11 0.0951 0.0024
5957
6375
5958
siesta: Temp_ion = 0.118 K
6376
siesta: Temp_ion = 0.194 K
5959
6377
5960
6378
====================================
5961
6379
Begin MD quenched step = 53
5975
6393
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
5976
6394
refcount: 1>
5977
6395
new_DM -- step: 53
5978
Initializing Density Matrix...
5979
DM filled with atomic data:
5980
<dSpData2D:DM initialized from atoms
6396
Re-using DM from previous geometries...
6397
Number of DMs in history: 1
6398
DM extrapolation coefficients:
6399
1 1.00000
6400
New DM after history re-use:
6401
<dSpData2D:SpM extrapolated using coords
5981
6402
<sparsity:sparsity for geom step 53
5982
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
5983
<dData2D:DM n=5616 m=1, refcount: 1>
6403
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6404
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
5984
6405
refcount: 1>
5985
5986
6406
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
5987
6407
New grid distribution: 1
5988
6408
1 1: 24 1: 12 1: 6
6019
6439
Setting up quadratic distribution...
6020
6440
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6021
6441
PhiOnMesh: Number of (b)points on node 0 = 1728
6022
PhiOnMesh: nlist on node 0 = 32435
6023
6024
siesta: Eharris(eV) = -6832.122898
6025
6026
6027
siesta: Eharris(eV) = -6832.122898
6028
6029
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6030
Geom step, scf iteration, dmax: 53 1 0.862153
6442
PhiOnMesh: nlist on node 0 = 32391
6443
6444
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6445
scf: 1 -6830.878274 -6830.879967 -6830.914625 0.000760 -1.324698 0.048743
6446
scf: 2 -6830.868510 -6830.876616 -6830.911273 0.002495 -1.349547 0.170235
6447
scf: 3 -6830.881118 -6830.880288 -6830.914945 0.001977 -1.330055 0.000360
6448
scf: 4 -6830.880288 -6830.880288 -6830.914945 0.000013 -1.329997 0.000088
6449
6450
SCF Convergence by DM+H criterion
6451
max |DM_out - DM_in| : 0.0000134947
6452
max |H_out - H_in| (eV) : 0.0000878214
6453
SCF cycle converged after 4 iterations
6031
6454
6032
6455
Using DM_out to compute the final energy and forces
6033
6456
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6034
6457
6458
siesta: E_KS(eV) = -6830.8803
6459
6035
6460
siesta: Atomic forces (eV/Ang):
6036
6461
----------------------------------------
6037
Tot -0.000000 -0.000000 -0.000000
6038
----------------------------------------
6039
Max 0.018835
6040
Res 0.007853 sqrt( Sum f_i^2 / 3N )
6041
----------------------------------------
6042
Max 0.018835 constrained
6462
Tot 0.000000 0.000000 -0.000000
6463
----------------------------------------
6464
Max 0.012670
6465
Res 0.005792 sqrt( Sum f_i^2 / 3N )
6466
----------------------------------------
6467
Max 0.012670 constrained
6043
6468
6044
Stress-tensor-Voigt (kbar): -49.02 -49.02 -49.02 -3.17 -3.17 -3.17
6045
(Free)E + p*V (eV/cell) -6791.6790
6046
Target enthalpy (eV/cell) -6830.8700
6469
Stress-tensor-Voigt (kbar): -50.35 -50.35 -50.35 -2.86 -2.86 -2.86
6470
(Free)E + p*V (eV/cell) -6790.6620
6471
Target enthalpy (eV/cell) -6830.9149
6047
6472
6048
6473
siesta: Stress tensor (static) (eV/Ang**3):
6049
-0.030598 -0.001975 -0.001975
6050
-0.001975 -0.030598 -0.001975
6051
-0.001975 -0.001975 -0.030598
6474
-0.031427 -0.001787 -0.001787
6475
-0.001787 -0.031427 -0.001787
6476
-0.001787 -0.001787 -0.031427
6052
6477
6053
siesta: Pressure (static): 49.02350081 kBar
6478
siesta: Pressure (static): 50.35137203 kBar
6054
6479
6055
6480
siesta: Stress tensor (total) (eV/Ang**3):
6056
-0.030598 -0.001975 -0.001975
6057
-0.001975 -0.030598 -0.001975
6058
-0.001975 -0.001975 -0.030598
6481
-0.031427 -0.001787 -0.001787
6482
-0.001787 -0.031427 -0.001787
6483
-0.001787 -0.001787 -0.031427
6059
6484
6060
siesta: Pressure (total): 49.02431143 kBar
6485
siesta: Pressure (total): 50.35270351 kBar
6061
6486
FIRE: istep, dt, firenpos, firealf, magv
6062
FIRE: 53 3.7244 13 0.0932 0.0020
6487
FIRE: 53 3.7244 12 0.0941 0.0025
6063
6488
6064
siesta: Temp_ion = 0.129 K
6489
siesta: Temp_ion = 0.209 K
6065
6490
6066
6491
====================================
6067
6492
Begin MD quenched step = 54
6081
6506
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6082
6507
refcount: 1>
6083
6508
new_DM -- step: 54
6084
Initializing Density Matrix...
6085
DM filled with atomic data:
6086
<dSpData2D:DM initialized from atoms
6509
Re-using DM from previous geometries...
6510
Number of DMs in history: 1
6511
DM extrapolation coefficients:
6512
1 1.00000
6513
New DM after history re-use:
6514
<dSpData2D:SpM extrapolated using coords
6087
6515
<sparsity:sparsity for geom step 54
6088
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6089
<dData2D:DM n=5616 m=1, refcount: 1>
6516
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6517
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6090
6518
refcount: 1>
6091
6092
6519
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6093
6520
New grid distribution: 1
6094
6521
1 1: 24 1: 12 1: 6
6125
6552
Setting up quadratic distribution...
6126
6553
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6127
6554
PhiOnMesh: Number of (b)points on node 0 = 1728
6128
PhiOnMesh: nlist on node 0 = 32435
6129
6130
siesta: Eharris(eV) = -6832.122914
6131
6132
6133
siesta: Eharris(eV) = -6832.122914
6134
6135
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6136
Geom step, scf iteration, dmax: 54 1 0.862190
6555
PhiOnMesh: nlist on node 0 = 32399
6556
6557
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6558
scf: 1 -6830.877772 -6830.880155 -6830.914812 0.000703 -1.324563 0.051840
6559
scf: 2 -6830.867086 -6830.876333 -6830.910991 0.002559 -1.350875 0.180650
6560
scf: 3 -6830.881470 -6830.880523 -6830.915180 0.002035 -1.330214 0.000334
6561
scf: 4 -6830.880523 -6830.880523 -6830.915180 0.000020 -1.330151 0.000106
6562
6563
SCF Convergence by DM+H criterion
6564
max |DM_out - DM_in| : 0.0000199489
6565
max |H_out - H_in| (eV) : 0.0001056158
6566
SCF cycle converged after 4 iterations
6137
6567
6138
6568
Using DM_out to compute the final energy and forces
6139
6569
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6140
6570
6571
siesta: E_KS(eV) = -6830.8805
6572
6141
6573
siesta: Atomic forces (eV/Ang):
6142
6574
----------------------------------------
6143
6575
Tot -0.000000 -0.000000 -0.000000
6144
6576
----------------------------------------
6145
Max 0.029426
6146
Res 0.012418 sqrt( Sum f_i^2 / 3N )
6577
Max 0.014520
6578
Res 0.004652 sqrt( Sum f_i^2 / 3N )
6147
6579
----------------------------------------
6148
Max 0.029426 constrained
6580
Max 0.014520 constrained
6149
6581
6150
Stress-tensor-Voigt (kbar): -48.77 -48.77 -48.77 -2.59 -2.59 -2.59
6151
(Free)E + p*V (eV/cell) -6791.8784
6152
Target enthalpy (eV/cell) -6830.8693
6582
Stress-tensor-Voigt (kbar): -50.21 -50.21 -50.21 -2.92 -2.92 -2.92
6583
(Free)E + p*V (eV/cell) -6790.7729
6584
Target enthalpy (eV/cell) -6830.9152
6153
6585
6154
6586
siesta: Stress tensor (static) (eV/Ang**3):
6155
-0.030441 -0.001614 -0.001614
6156
-0.001614 -0.030441 -0.001614
6157
-0.001614 -0.001614 -0.030441
6587
-0.031340 -0.001820 -0.001820
6588
-0.001820 -0.031340 -0.001820
6589
-0.001820 -0.001820 -0.031340
6158
6590
6159
siesta: Pressure (static): 48.77306421 kBar
6591
siesta: Pressure (static): 50.21291577 kBar
6160
6592
6161
6593
siesta: Stress tensor (total) (eV/Ang**3):
6162
-0.030442 -0.001615 -0.001615
6163
-0.001615 -0.030442 -0.001615
6164
-0.001615 -0.001615 -0.030442
6594
-0.031341 -0.001820 -0.001820
6595
-0.001820 -0.031341 -0.001820
6596
-0.001820 -0.001820 -0.031341
6165
6597
6166
siesta: Pressure (total): 48.77394593 kBar
6598
siesta: Pressure (total): 50.21434599 kBar
6167
6599
FIRE: istep, dt, firenpos, firealf, magv
6168
FIRE: 54 4.0969 14 0.0923 0.0020
6600
FIRE: 54 4.0969 13 0.0932 0.0026
6169
6601
6170
siesta: Temp_ion = 0.123 K
6602
siesta: Temp_ion = 0.224 K
6171
6603
6172
6604
====================================
6173
6605
Begin MD quenched step = 55
6187
6619
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6188
6620
refcount: 1>
6189
6621
new_DM -- step: 55
6190
Initializing Density Matrix...
6191
DM filled with atomic data:
6192
<dSpData2D:DM initialized from atoms
6622
Re-using DM from previous geometries...
6623
Number of DMs in history: 1
6624
DM extrapolation coefficients:
6625
1 1.00000
6626
New DM after history re-use:
6627
<dSpData2D:SpM extrapolated using coords
6193
6628
<sparsity:sparsity for geom step 55
6194
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6195
<dData2D:DM n=5616 m=1, refcount: 1>
6629
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6630
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6196
6631
refcount: 1>
6197
6198
6632
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6199
6633
New grid distribution: 1
6200
6634
1 1: 24 1: 12 1: 6
6231
6665
Setting up quadratic distribution...
6232
6666
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6233
6667
PhiOnMesh: Number of (b)points on node 0 = 1728
6234
PhiOnMesh: nlist on node 0 = 32443
6235
6236
siesta: Eharris(eV) = -6832.123113
6237
6238
6239
siesta: Eharris(eV) = -6832.123113
6240
6241
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6242
Geom step, scf iteration, dmax: 55 1 0.862346
6668
PhiOnMesh: nlist on node 0 = 32399
6669
6670
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6671
scf: 1 -6830.877424 -6830.880301 -6830.914958 0.000921 -1.324516 0.051952
6672
scf: 2 -6830.866482 -6830.876260 -6830.910917 0.002530 -1.350904 0.181770
6673
scf: 3 -6830.881691 -6830.880690 -6830.915347 0.002021 -1.330127 0.000412
6674
scf: 4 -6830.880690 -6830.880690 -6830.915347 0.000022 -1.330063 0.000127
6675
6676
SCF Convergence by DM+H criterion
6677
max |DM_out - DM_in| : 0.0000215544
6678
max |H_out - H_in| (eV) : 0.0001265698
6679
SCF cycle converged after 4 iterations
6243
6680
6244
6681
Using DM_out to compute the final energy and forces
6245
6682
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6246
6683
6684
siesta: E_KS(eV) = -6830.8807
6685
6247
6686
siesta: Atomic forces (eV/Ang):
6248
6687
----------------------------------------
6249
Tot -0.000000 -0.000000 -0.000000
6250
----------------------------------------
6251
Max 0.026824
6252
Res 0.011675 sqrt( Sum f_i^2 / 3N )
6253
----------------------------------------
6254
Max 0.026824 constrained
6688
Tot 0.000000 0.000000 -0.000000
6689
----------------------------------------
6690
Max 0.013397
6691
Res 0.006311 sqrt( Sum f_i^2 / 3N )
6692
----------------------------------------
6693
Max 0.013397 constrained
6255
6694
6256
Stress-tensor-Voigt (kbar): -48.72 -48.72 -48.72 -2.54 -2.54 -2.54
6257
(Free)E + p*V (eV/cell) -6791.9197
6258
Target enthalpy (eV/cell) -6830.8687
6695
Stress-tensor-Voigt (kbar): -50.21 -50.21 -50.21 -2.93 -2.93 -2.93
6696
(Free)E + p*V (eV/cell) -6790.7773
6697
Target enthalpy (eV/cell) -6830.9153
6259
6698
6260
6699
siesta: Stress tensor (static) (eV/Ang**3):
6261
-0.030409 -0.001587 -0.001587
6262
-0.001587 -0.030409 -0.001587
6263
-0.001587 -0.001587 -0.030409
6700
-0.031337 -0.001831 -0.001831
6701
-0.001831 -0.031337 -0.001831
6702
-0.001831 -0.001831 -0.031337
6264
6703
6265
siesta: Pressure (static): 48.72080573 kBar
6704
siesta: Pressure (static): 50.20755377 kBar
6266
6705
6267
6706
siesta: Stress tensor (total) (eV/Ang**3):
6268
-0.030409 -0.001587 -0.001587
6269
-0.001587 -0.030409 -0.001587
6270
-0.001587 -0.001587 -0.030409
6707
-0.031338 -0.001831 -0.001831
6708
-0.001831 -0.031338 -0.001831
6709
-0.001831 -0.001831 -0.031338
6271
6710
6272
siesta: Pressure (total): 48.72164780 kBar
6711
siesta: Pressure (total): 50.20909102 kBar
6273
6712
FIRE: istep, dt, firenpos, firealf, magv
6274
FIRE: 55 4.5066 15 0.0914 0.0021
6713
FIRE: 55 4.5066 14 0.0923 0.0026
6275
6714
6276
siesta: Temp_ion = 0.134 K
6715
siesta: Temp_ion = 0.218 K
6277
6716
6278
6717
====================================
6279
6718
Begin MD quenched step = 56
6293
6732
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6294
6733
refcount: 1>
6295
6734
new_DM -- step: 56
6296
Initializing Density Matrix...
6297
DM filled with atomic data:
6298
<dSpData2D:DM initialized from atoms
6735
Re-using DM from previous geometries...
6736
Number of DMs in history: 1
6737
DM extrapolation coefficients:
6738
1 1.00000
6739
New DM after history re-use:
6740
<dSpData2D:SpM extrapolated using coords
6299
6741
<sparsity:sparsity for geom step 56
6300
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6301
<dData2D:DM n=5616 m=1, refcount: 1>
6742
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6743
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6302
6744
refcount: 1>
6303
6304
6745
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6305
6746
New grid distribution: 1
6306
6747
1 1: 24 1: 12 1: 6
6337
6778
Setting up quadratic distribution...
6338
6779
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6339
6780
PhiOnMesh: Number of (b)points on node 0 = 1728
6340
PhiOnMesh: nlist on node 0 = 32443
6341
6342
siesta: Eharris(eV) = -6832.123496
6343
6344
6345
siesta: Eharris(eV) = -6832.123496
6346
6347
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6348
Geom step, scf iteration, dmax: 56 1 0.862642
6781
PhiOnMesh: nlist on node 0 = 32407
6782
6783
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6784
scf: 1 -6830.877714 -6830.880455 -6830.915113 0.001007 -1.324940 0.048269
6785
scf: 2 -6830.867657 -6830.876711 -6830.911368 0.002513 -1.349518 0.170158
6786
scf: 3 -6830.881740 -6830.880813 -6830.915470 0.001926 -1.330105 0.000455
6787
scf: 4 -6830.880813 -6830.880813 -6830.915470 0.000013 -1.330050 0.000145
6788
6789
SCF Convergence by DM+H criterion
6790
max |DM_out - DM_in| : 0.0000133113
6791
max |H_out - H_in| (eV) : 0.0001448838
6792
SCF cycle converged after 4 iterations
6349
6793
6350
6794
Using DM_out to compute the final energy and forces
6351
6795
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6352
6796
6797
siesta: E_KS(eV) = -6830.8808
6798
6353
6799
siesta: Atomic forces (eV/Ang):
6354
6800
----------------------------------------
6355
Tot 0.000000 0.000000 0.000000
6356
----------------------------------------
6357
Max 0.017112
6358
Res 0.008158 sqrt( Sum f_i^2 / 3N )
6359
----------------------------------------
6360
Max 0.017112 constrained
6801
Tot 0.000000 -0.000000 -0.000000
6802
----------------------------------------
6803
Max 0.033059
6804
Res 0.010646 sqrt( Sum f_i^2 / 3N )
6805
----------------------------------------
6806
Max 0.033059 constrained
6361
6807
6362
Stress-tensor-Voigt (kbar): -48.67 -48.67 -48.67 -2.68 -2.68 -2.68
6363
(Free)E + p*V (eV/cell) -6791.9608
6364
Target enthalpy (eV/cell) -6830.8686
6808
Stress-tensor-Voigt (kbar): -50.82 -50.82 -50.82 -3.19 -3.19 -3.19
6809
(Free)E + p*V (eV/cell) -6790.2903
6810
Target enthalpy (eV/cell) -6830.9155
6365
6811
6366
6812
siesta: Stress tensor (static) (eV/Ang**3):
6367
-0.030377 -0.001675 -0.001675
6368
-0.001675 -0.030377 -0.001675
6369
-0.001675 -0.001675 -0.030377
6813
-0.031717 -0.001991 -0.001991
6814
-0.001991 -0.031717 -0.001991
6815
-0.001991 -0.001991 -0.031717
6370
6816
6371
siesta: Pressure (static): 48.66918034 kBar
6817
siesta: Pressure (static): 50.81693134 kBar
6372
6818
6373
6819
siesta: Stress tensor (total) (eV/Ang**3):
6374
-0.030377 -0.001675 -0.001675
6375
-0.001675 -0.030377 -0.001675
6376
-0.001675 -0.001675 -0.030377
6820
-0.031718 -0.001991 -0.001991
6821
-0.001991 -0.031718 -0.001991
6822
-0.001991 -0.001991 -0.031718
6377
6823
6378
siesta: Pressure (total): 48.67009609 kBar
6824
siesta: Pressure (total): 50.81842534 kBar
6379
6825
FIRE: istep, dt, firenpos, firealf, magv
6380
FIRE: 56 4.9572 16 0.0904 0.0023
6826
FIRE: 56 4.9572 15 0.0914 0.0026
6381
6827
6382
siesta: Temp_ion = 0.169 K
6828
siesta: Temp_ion = 0.202 K
6383
6829
6384
6830
====================================
6385
6831
Begin MD quenched step = 57
6399
6845
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6400
6846
refcount: 1>
6401
6847
new_DM -- step: 57
6402
Initializing Density Matrix...
6403
DM filled with atomic data:
6404
<dSpData2D:DM initialized from atoms
6848
Re-using DM from previous geometries...
6849
Number of DMs in history: 1
6850
DM extrapolation coefficients:
6851
1 1.00000
6852
New DM after history re-use:
6853
<dSpData2D:SpM extrapolated using coords
6405
6854
<sparsity:sparsity for geom step 57
6406
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6407
<dData2D:DM n=5616 m=1, refcount: 1>
6855
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6856
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6408
6857
refcount: 1>
6409
6410
6858
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6411
6859
New grid distribution: 1
6412
6860
1 1: 24 1: 12 1: 6
6443
6891
Setting up quadratic distribution...
6444
6892
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6445
6893
PhiOnMesh: Number of (b)points on node 0 = 1728
6446
PhiOnMesh: nlist on node 0 = 32443
6447
6448
siesta: Eharris(eV) = -6832.123689
6449
6450
6451
siesta: Eharris(eV) = -6832.123689
6452
6453
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6454
Geom step, scf iteration, dmax: 57 1 0.863072
6894
PhiOnMesh: nlist on node 0 = 32415
6895
6896
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
6897
scf: 1 -6830.878849 -6830.880706 -6830.915363 0.000952 -1.325910 0.037990
6898
scf: 2 -6830.873439 -6830.878585 -6830.913243 0.002237 -1.343531 0.122524
6899
scf: 3 -6830.881444 -6830.880916 -6830.915574 0.001658 -1.329593 0.000559
6900
scf: 4 -6830.880917 -6830.880916 -6830.915574 0.000017 -1.329591 0.000197
6901
6902
SCF Convergence by DM+H criterion
6903
max |DM_out - DM_in| : 0.0000167357
6904
max |H_out - H_in| (eV) : 0.0001970591
6905
SCF cycle converged after 4 iterations
6455
6906
6456
6907
Using DM_out to compute the final energy and forces
6457
6908
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6458
6909
6910
siesta: E_KS(eV) = -6830.8809
6911
6459
6912
siesta: Atomic forces (eV/Ang):
6460
6913
----------------------------------------
6461
Tot 0.000000 0.000000 0.000000
6462
----------------------------------------
6463
Max 0.031394
6464
Res 0.011772 sqrt( Sum f_i^2 / 3N )
6465
----------------------------------------
6466
Max 0.031394 constrained
6914
Tot -0.000000 0.000000 -0.000000
6915
----------------------------------------
6916
Max 0.014555
6917
Res 0.006771 sqrt( Sum f_i^2 / 3N )
6918
----------------------------------------
6919
Max 0.014555 constrained
6467
6920
6468
Stress-tensor-Voigt (kbar): -49.34 -49.34 -49.34 -3.22 -3.22 -3.22
6469
(Free)E + p*V (eV/cell) -6791.4242
6470
Target enthalpy (eV/cell) -6830.8688
6921
Stress-tensor-Voigt (kbar): -50.73 -50.73 -50.73 -2.70 -2.70 -2.70
6922
(Free)E + p*V (eV/cell) -6790.3578
6923
Target enthalpy (eV/cell) -6830.9156
6471
6924
6472
6925
siesta: Stress tensor (static) (eV/Ang**3):
6473
-0.030795 -0.002010 -0.002010
6474
-0.002010 -0.030795 -0.002010
6475
-0.002010 -0.002010 -0.030795
6926
-0.031664 -0.001686 -0.001686
6927
-0.001686 -0.031664 -0.001686
6928
-0.001686 -0.001686 -0.031664
6476
6929
6477
siesta: Pressure (static): 49.34034538 kBar
6930
siesta: Pressure (static): 50.73263027 kBar
6478
6931
6479
6932
siesta: Stress tensor (total) (eV/Ang**3):
6480
-0.030796 -0.002010 -0.002010
6481
-0.002010 -0.030796 -0.002010
6482
-0.002010 -0.002010 -0.030796
6933
-0.031665 -0.001686 -0.001686
6934
-0.001686 -0.031665 -0.001686
6935
-0.001686 -0.001686 -0.031665
6483
6936
6484
siesta: Pressure (total): 49.34150400 kBar
6937
siesta: Pressure (total): 50.73401388 kBar
6485
6938
FIRE: istep, dt, firenpos, firealf, magv
6486
FIRE: 57 5.4529 17 0.0895 0.0024
6939
FIRE: 57 5.4529 16 0.0904 0.0025
6487
6940
6488
siesta: Temp_ion = 0.165 K
6941
siesta: Temp_ion = 0.188 K
6489
6942
6490
6943
====================================
6491
6944
Begin MD quenched step = 58
6505
6958
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6506
6959
refcount: 1>
6507
6960
new_DM -- step: 58
6508
Initializing Density Matrix...
6509
DM filled with atomic data:
6510
<dSpData2D:DM initialized from atoms
6961
Re-using DM from previous geometries...
6962
Number of DMs in history: 1
6963
DM extrapolation coefficients:
6964
1 1.00000
6965
New DM after history re-use:
6966
<dSpData2D:SpM extrapolated using coords
6511
6967
<sparsity:sparsity for geom step 58
6512
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6513
<dData2D:DM n=5616 m=1, refcount: 1>
6968
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
6969
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6514
6970
refcount: 1>
6515
6516
6971
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6517
6972
New grid distribution: 1
6518
6973
1 1: 24 1: 12 1: 6
6549
7004
Setting up quadratic distribution...
6550
7005
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6551
7006
PhiOnMesh: Number of (b)points on node 0 = 1728
6552
PhiOnMesh: nlist on node 0 = 32419
6553
6554
siesta: Eharris(eV) = -6832.123921
6555
6556
6557
siesta: Eharris(eV) = -6832.123921
6558
6559
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6560
Geom step, scf iteration, dmax: 58 1 0.863403
7007
PhiOnMesh: nlist on node 0 = 32415
7008
7009
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7010
scf: 1 -6830.879642 -6830.880894 -6830.915551 0.000746 -1.326644 0.030612
7011
scf: 2 -6830.876886 -6830.879729 -6830.914386 0.001746 -1.340857 0.091125
7012
scf: 3 -6830.881309 -6830.881017 -6830.915674 0.001286 -1.329862 0.000733
7013
scf: 4 -6830.881017 -6830.881017 -6830.915675 0.000020 -1.329989 0.000107
7014
7015
SCF Convergence by DM+H criterion
7016
max |DM_out - DM_in| : 0.0000197283
7017
max |H_out - H_in| (eV) : 0.0001066931
7018
SCF cycle converged after 4 iterations
6561
7019
6562
7020
Using DM_out to compute the final energy and forces
6563
7021
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6564
7022
7023
siesta: E_KS(eV) = -6830.8810
7024
6565
7025
siesta: Atomic forces (eV/Ang):
6566
7026
----------------------------------------
6567
Tot 0.000000 -0.000000 -0.000000
6568
----------------------------------------
6569
Max 0.042014
6570
Res 0.013859 sqrt( Sum f_i^2 / 3N )
6571
----------------------------------------
6572
Max 0.042014 constrained
7027
Tot -0.000000 -0.000000 -0.000000
7028
----------------------------------------
7029
Max 0.020566
7030
Res 0.009880 sqrt( Sum f_i^2 / 3N )
7031
----------------------------------------
7032
Max 0.020566 constrained
6573
7033
6574
Stress-tensor-Voigt (kbar): -49.28 -49.28 -49.28 -3.32 -3.32 -3.32
6575
(Free)E + p*V (eV/cell) -6791.4737
6576
Target enthalpy (eV/cell) -6830.8693
7034
Stress-tensor-Voigt (kbar): -51.11 -51.11 -51.11 -2.60 -2.60 -2.60
7035
(Free)E + p*V (eV/cell) -6790.0556
7036
Target enthalpy (eV/cell) -6830.9157
6577
7037
6578
7038
siesta: Stress tensor (static) (eV/Ang**3):
6579
-0.030757 -0.002073 -0.002073
6580
-0.002073 -0.030757 -0.002073
6581
-0.002073 -0.002073 -0.030757
7039
-0.031901 -0.001626 -0.001626
7040
-0.001626 -0.031901 -0.001626
7041
-0.001626 -0.001626 -0.031901
6582
7042
6583
siesta: Pressure (static): 49.27907397 kBar
7043
siesta: Pressure (static): 51.11089547 kBar
6584
7044
6585
7045
siesta: Stress tensor (total) (eV/Ang**3):
6586
-0.030758 -0.002073 -0.002073
6587
-0.002073 -0.030758 -0.002073
6588
-0.002073 -0.002073 -0.030758
7046
-0.031901 -0.001626 -0.001626
7047
-0.001626 -0.031901 -0.001626
7048
-0.001626 -0.001626 -0.031901
6589
7049
6590
siesta: Pressure (total): 49.28020606 kBar
7050
siesta: Pressure (total): 51.11218261 kBar
6591
7051
FIRE: istep, dt, firenpos, firealf, magv
6592
FIRE: 58 5.9982 18 0.0886 0.0024
7052
FIRE: 58 5.9982 17 0.0895 0.0024
6593
7053
6594
siesta: Temp_ion = 0.177 K
7054
siesta: Temp_ion = 0.178 K
6595
7055
6596
7056
====================================
6597
7057
Begin MD quenched step = 59
6611
7071
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6612
7072
refcount: 1>
6613
7073
new_DM -- step: 59
6614
Initializing Density Matrix...
6615
DM filled with atomic data:
6616
<dSpData2D:DM initialized from atoms
7074
Re-using DM from previous geometries...
7075
Number of DMs in history: 1
7076
DM extrapolation coefficients:
7077
1 1.00000
7078
New DM after history re-use:
7079
<dSpData2D:SpM extrapolated using coords
6617
7080
<sparsity:sparsity for geom step 59
6618
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6619
<dData2D:DM n=5616 m=1, refcount: 1>
7081
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7082
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6620
7083
refcount: 1>
6621
6622
7084
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6623
7085
New grid distribution: 1
6624
7086
1 1: 24 1: 12 1: 6
6655
7117
Setting up quadratic distribution...
6656
7118
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6657
7119
PhiOnMesh: Number of (b)points on node 0 = 1728
6658
PhiOnMesh: nlist on node 0 = 32427
6659
6660
siesta: Eharris(eV) = -6832.124301
6661
6662
6663
siesta: Eharris(eV) = -6832.124301
6664
6665
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6666
Geom step, scf iteration, dmax: 59 1 0.863467
7120
PhiOnMesh: nlist on node 0 = 32407
7121
7122
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7123
scf: 1 -6830.880744 -6830.881152 -6830.915810 0.000513 -1.329111 0.015509
7124
scf: 2 -6830.880172 -6830.880897 -6830.915554 0.000820 -1.336998 0.043097
7125
scf: 3 -6830.881305 -6830.881224 -6830.915881 0.000588 -1.331316 0.001529
7126
scf: 4 -6830.881225 -6830.881225 -6830.915882 0.000035 -1.331631 0.000221
7127
7128
SCF Convergence by DM+H criterion
7129
max |DM_out - DM_in| : 0.0000354907
7130
max |H_out - H_in| (eV) : 0.0002207522
7131
SCF cycle converged after 4 iterations
6667
7132
6668
7133
Using DM_out to compute the final energy and forces
6669
7134
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6670
7135
7136
siesta: E_KS(eV) = -6830.8812
7137
6671
7138
siesta: Atomic forces (eV/Ang):
6672
7139
----------------------------------------
6673
Tot 0.000000 -0.000000 0.000000
6674
----------------------------------------
6675
Max 0.011894
6676
Res 0.005340 sqrt( Sum f_i^2 / 3N )
6677
----------------------------------------
6678
Max 0.011894 constrained
7140
Tot -0.000000 0.000000 0.000000
7141
----------------------------------------
7142
Max 0.013957
7143
Res 0.007929 sqrt( Sum f_i^2 / 3N )
7144
----------------------------------------
7145
Max 0.013957 constrained
6679
7146
6680
Stress-tensor-Voigt (kbar): -49.18 -49.18 -49.18 -2.78 -2.78 -2.78
6681
(Free)E + p*V (eV/cell) -6791.5563
6682
Target enthalpy (eV/cell) -6830.8702
7147
Stress-tensor-Voigt (kbar): -50.70 -50.70 -50.70 -2.84 -2.84 -2.84
7148
(Free)E + p*V (eV/cell) -6790.3834
7149
Target enthalpy (eV/cell) -6830.9159
6683
7150
6684
7151
siesta: Stress tensor (static) (eV/Ang**3):
6685
-0.030693 -0.001735 -0.001735
6686
-0.001735 -0.030693 -0.001735
6687
-0.001735 -0.001735 -0.030693
7152
-0.031645 -0.001770 -0.001770
7153
-0.001770 -0.031645 -0.001770
7154
-0.001770 -0.001770 -0.031645
6688
7155
6689
siesta: Pressure (static): 49.17686194 kBar
7156
siesta: Pressure (static): 50.70115952 kBar
6690
7157
6691
7158
siesta: Stress tensor (total) (eV/Ang**3):
6692
-0.030694 -0.001735 -0.001735
6693
-0.001735 -0.030694 -0.001735
6694
-0.001735 -0.001735 -0.030694
7159
-0.031646 -0.001770 -0.001770
7160
-0.001770 -0.031646 -0.001770
7161
-0.001770 -0.001770 -0.031646
6695
7162
6696
siesta: Pressure (total): 49.17807651 kBar
7163
siesta: Pressure (total): 50.70238116 kBar
6697
7164
FIRE: istep, dt, firenpos, firealf, magv
6698
FIRE: 59 6.5981 19 0.0878 0.0025
7165
FIRE: 59 6.5981 18 0.0886 0.0024
6699
7166
6700
siesta: Temp_ion = 0.201 K
7167
siesta: Temp_ion = 0.181 K
6701
7168
6702
7169
====================================
6703
7170
Begin MD quenched step = 60
6717
7184
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6718
7185
refcount: 1>
6719
7186
new_DM -- step: 60
6720
Initializing Density Matrix...
6721
DM filled with atomic data:
6722
<dSpData2D:DM initialized from atoms
7187
Re-using DM from previous geometries...
7188
Number of DMs in history: 1
7189
DM extrapolation coefficients:
7190
1 1.00000
7191
New DM after history re-use:
7192
<dSpData2D:SpM extrapolated using coords
6723
7193
<sparsity:sparsity for geom step 60
6724
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6725
<dData2D:DM n=5616 m=1, refcount: 1>
7194
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7195
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6726
7196
refcount: 1>
6727
6728
7197
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6729
7198
New grid distribution: 1
6730
7199
1 1: 24 1: 12 1: 6
6761
7230
Setting up quadratic distribution...
6762
7231
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6763
7232
PhiOnMesh: Number of (b)points on node 0 = 1728
6764
PhiOnMesh: nlist on node 0 = 32419
6765
6766
siesta: Eharris(eV) = -6832.124490
6767
6768
6769
siesta: Eharris(eV) = -6832.124490
6770
6771
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6772
Geom step, scf iteration, dmax: 60 1 0.863463
7233
PhiOnMesh: nlist on node 0 = 32415
7234
7235
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7236
scf: 1 -6830.881601 -6830.881250 -6830.915908 0.000500 -1.332689 0.009680
7237
scf: 2 -6830.880335 -6830.881013 -6830.915670 0.000827 -1.330707 0.024455
7238
scf: 3 -6830.881397 -6830.881318 -6830.915976 0.000540 -1.332999 0.001005
7239
scf: 4 -6830.881319 -6830.881319 -6830.915976 0.000027 -1.333076 0.000226
7240
7241
SCF Convergence by DM+H criterion
7242
max |DM_out - DM_in| : 0.0000271716
7243
max |H_out - H_in| (eV) : 0.0002260557
7244
SCF cycle converged after 4 iterations
6773
7245
6774
7246
Using DM_out to compute the final energy and forces
6775
7247
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6776
7248
7249
siesta: E_KS(eV) = -6830.8813
7250
6777
7251
siesta: Atomic forces (eV/Ang):
6778
7252
----------------------------------------
6779
Tot -0.000000 -0.000000 -0.000000
6780
----------------------------------------
6781
Max 0.014835
6782
Res 0.006528 sqrt( Sum f_i^2 / 3N )
6783
----------------------------------------
6784
Max 0.014835 constrained
7253
Tot 0.000000 -0.000000 0.000000
7254
----------------------------------------
7255
Max 0.019581
7256
Res 0.011905 sqrt( Sum f_i^2 / 3N )
7257
----------------------------------------
7258
Max 0.019581 constrained
6785
7259
6786
Stress-tensor-Voigt (kbar): -49.22 -49.22 -49.22 -2.69 -2.69 -2.69
6787
(Free)E + p*V (eV/cell) -6791.5202
6788
Target enthalpy (eV/cell) -6830.8710
7260
Stress-tensor-Voigt (kbar): -51.03 -51.03 -51.03 -3.12 -3.12 -3.12
7261
(Free)E + p*V (eV/cell) -6790.1187
7262
Target enthalpy (eV/cell) -6830.9160
6789
7263
6790
7264
siesta: Stress tensor (static) (eV/Ang**3):
6791
-0.030722 -0.001676 -0.001676
6792
-0.001676 -0.030722 -0.001676
6793
-0.001676 -0.001676 -0.030722
7265
-0.031852 -0.001949 -0.001949
7266
-0.001949 -0.031852 -0.001949
7267
-0.001949 -0.001949 -0.031852
6794
7268
6795
siesta: Pressure (static): 49.22280717 kBar
7269
siesta: Pressure (static): 51.03246690 kBar
6796
7270
6797
7271
siesta: Stress tensor (total) (eV/Ang**3):
6798
-0.030723 -0.001676 -0.001676
6799
-0.001676 -0.030723 -0.001676
6800
-0.001676 -0.001676 -0.030723
7272
-0.031852 -0.001949 -0.001949
7273
-0.001949 -0.031852 -0.001949
7274
-0.001949 -0.001949 -0.031852
6801
7275
6802
siesta: Pressure (total): 49.22418432 kBar
7276
siesta: Pressure (total): 51.03370322 kBar
6803
7277
FIRE: istep, dt, firenpos, firealf, magv
6804
FIRE: 60 7.2579 20 0.0869 0.0025
7278
FIRE: 60 7.2579 19 0.0878 0.0024
6805
7279
6806
siesta: Temp_ion = 0.199 K
7280
siesta: Temp_ion = 0.169 K
6807
7281
6808
7282
====================================
6809
7283
Begin MD quenched step = 61
6823
7297
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6824
7298
refcount: 1>
6825
7299
new_DM -- step: 61
6826
Initializing Density Matrix...
6827
DM filled with atomic data:
6828
<dSpData2D:DM initialized from atoms
7300
Re-using DM from previous geometries...
7301
Number of DMs in history: 1
7302
DM extrapolation coefficients:
7303
1 1.00000
7304
New DM after history re-use:
7305
<dSpData2D:SpM extrapolated using coords
6829
7306
<sparsity:sparsity for geom step 61
6830
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6831
<dData2D:DM n=5616 m=1, refcount: 1>
7307
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7308
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6832
7309
refcount: 1>
6833
6834
7310
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6835
7311
New grid distribution: 1
6836
7312
1 1: 24 1: 12 1: 6
6867
7343
Setting up quadratic distribution...
6868
7344
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6869
7345
PhiOnMesh: Number of (b)points on node 0 = 1728
6870
PhiOnMesh: nlist on node 0 = 32411
6871
6872
siesta: Eharris(eV) = -6832.124450
6873
6874
6875
siesta: Eharris(eV) = -6832.124450
6876
6877
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6878
Geom step, scf iteration, dmax: 61 1 0.863463
7346
PhiOnMesh: nlist on node 0 = 32391
7347
7348
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7349
scf: 1 -6830.881730 -6830.881202 -6830.915860 0.001230 -1.336214 0.036134
7350
scf: 2 -6830.877385 -6830.880139 -6830.914796 0.002538 -1.318376 0.108825
7351
scf: 3 -6830.881679 -6830.881382 -6830.916039 0.001891 -1.331989 0.000891
7352
scf: 4 -6830.881383 -6830.881383 -6830.916040 0.000034 -1.331975 0.000339
7353
7354
SCF Convergence by DM+H criterion
7355
max |DM_out - DM_in| : 0.0000335979
7356
max |H_out - H_in| (eV) : 0.0003386361
7357
SCF cycle converged after 4 iterations
6879
7358
6880
7359
Using DM_out to compute the final energy and forces
6881
7360
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6882
7361
7362
siesta: E_KS(eV) = -6830.8814
7363
6883
7364
siesta: Atomic forces (eV/Ang):
6884
7365
----------------------------------------
6885
Tot 0.000000 0.000000 0.000000
6886
----------------------------------------
6887
Max 0.026149
6888
Res 0.009744 sqrt( Sum f_i^2 / 3N )
6889
----------------------------------------
6890
Max 0.026149 constrained
7366
Tot -0.000000 0.000000 0.000000
7367
----------------------------------------
7368
Max 0.022849
7369
Res 0.008937 sqrt( Sum f_i^2 / 3N )
7370
----------------------------------------
7371
Max 0.022849 constrained
6891
7372
6892
Stress-tensor-Voigt (kbar): -49.94 -49.94 -49.94 -3.08 -3.08 -3.08
6893
(Free)E + p*V (eV/cell) -6790.9460
6894
Target enthalpy (eV/cell) -6830.8713
7373
Stress-tensor-Voigt (kbar): -51.37 -51.37 -51.37 -3.25 -3.25 -3.25
7374
(Free)E + p*V (eV/cell) -6789.8474
7375
Target enthalpy (eV/cell) -6830.9160
6895
7376
6896
7377
siesta: Stress tensor (static) (eV/Ang**3):
6897
-0.031171 -0.001922 -0.001922
6898
-0.001922 -0.031171 -0.001922
6899
-0.001922 -0.001922 -0.031171
7378
-0.032064 -0.002029 -0.002029
7379
-0.002029 -0.032064 -0.002029
7380
-0.002029 -0.002029 -0.032064
6900
7381
6901
siesta: Pressure (static): 49.94141991 kBar
7382
siesta: Pressure (static): 51.37200538 kBar
6902
7383
6903
7384
siesta: Stress tensor (total) (eV/Ang**3):
6904
-0.031171 -0.001922 -0.001922
6905
-0.001922 -0.031171 -0.001922
6906
-0.001922 -0.001922 -0.031171
7385
-0.032064 -0.002030 -0.002030
7386
-0.002030 -0.032064 -0.002030
7387
-0.002030 -0.002030 -0.032064
6907
7388
6908
siesta: Pressure (total): 49.94278623 kBar
7389
siesta: Pressure (total): 51.37316219 kBar
6909
7390
FIRE: istep, dt, firenpos, firealf, magv
6910
7391
FIRE: 61 3.6289 0 0.1000 0.0000
6911
7392
6929
7410
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
6930
7411
refcount: 1>
6931
7412
new_DM -- step: 62
6932
Initializing Density Matrix...
6933
DM filled with atomic data:
6934
<dSpData2D:DM initialized from atoms
7413
Re-using DM from previous geometries...
7414
Number of DMs in history: 1
7415
DM extrapolation coefficients:
7416
1 1.00000
7417
New DM after history re-use:
7418
<dSpData2D:SpM extrapolated using coords
6935
7419
<sparsity:sparsity for geom step 62
6936
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
6937
<dData2D:DM n=5616 m=1, refcount: 1>
7420
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7421
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
6938
7422
refcount: 1>
6939
6940
7423
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6941
7424
New grid distribution: 1
6942
7425
1 1: 24 1: 12 1: 6
6973
7456
Setting up quadratic distribution...
6974
7457
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
6975
7458
PhiOnMesh: Number of (b)points on node 0 = 1728
6976
PhiOnMesh: nlist on node 0 = 32411
6977
6978
siesta: Eharris(eV) = -6832.124645
6979
6980
6981
siesta: Eharris(eV) = -6832.124645
6982
6983
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
6984
Geom step, scf iteration, dmax: 62 1 0.863519
7459
PhiOnMesh: nlist on node 0 = 32391
7460
7461
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7462
scf: 1 -6830.881943 -6830.881557 -6830.916215 0.000172 -1.332080 0.002915
7463
scf: 2 -6830.881512 -6830.881547 -6830.916204 0.000238 -1.330907 0.005490
7464
scf: 3 -6830.881567 -6830.881562 -6830.916220 0.000144 -1.331604 0.000219
7465
7466
SCF Convergence by DM+H criterion
7467
max |DM_out - DM_in| : 0.0001436511
7468
max |H_out - H_in| (eV) : 0.0002187184
7469
SCF cycle converged after 3 iterations
6985
7470
6986
7471
Using DM_out to compute the final energy and forces
6987
7472
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
6988
7473
7474
siesta: E_KS(eV) = -6830.8816
7475
6989
7476
siesta: Atomic forces (eV/Ang):
6990
7477
----------------------------------------
6991
Tot -0.000000 -0.000000 -0.000000
6992
----------------------------------------
6993
Max 0.020105
6994
Res 0.006997 sqrt( Sum f_i^2 / 3N )
6995
----------------------------------------
6996
Max 0.020105 constrained
7478
Tot -0.000000 0.000000 -0.000000
7479
----------------------------------------
7480
Max 0.022550
7481
Res 0.007536 sqrt( Sum f_i^2 / 3N )
7482
----------------------------------------
7483
Max 0.022550 constrained
6997
7484
6998
Stress-tensor-Voigt (kbar): -49.82 -49.82 -49.82 -3.12 -3.12 -3.12
6999
(Free)E + p*V (eV/cell) -6791.0471
7000
Target enthalpy (eV/cell) -6830.8713
7485
Stress-tensor-Voigt (kbar): -51.36 -51.36 -51.36 -3.21 -3.21 -3.21
7486
(Free)E + p*V (eV/cell) -6789.8547
7487
Target enthalpy (eV/cell) -6830.9162
7001
7488
7002
7489
siesta: Stress tensor (static) (eV/Ang**3):
7003
-0.031093 -0.001945 -0.001945
7004
-0.001945 -0.031093 -0.001945
7005
-0.001945 -0.001945 -0.031093
7490
-0.032059 -0.002003 -0.002003
7491
-0.002003 -0.032059 -0.002003
7492
-0.002003 -0.002003 -0.032059
7006
7493
7007
siesta: Pressure (static): 49.81642684 kBar
7494
siesta: Pressure (static): 51.36415257 kBar
7008
7495
7009
7496
siesta: Stress tensor (total) (eV/Ang**3):
7010
-0.031093 -0.001945 -0.001945
7011
-0.001945 -0.031093 -0.001945
7012
-0.001945 -0.001945 -0.031093
7497
-0.032059 -0.002003 -0.002003
7498
-0.002003 -0.032059 -0.002003
7499
-0.002003 -0.002003 -0.032059
7013
7500
7014
siesta: Pressure (total): 49.81642684 kBar
7501
siesta: Pressure (total): 51.36415257 kBar
7015
7502
FIRE: istep, dt, firenpos, firealf, magv
7016
7503
FIRE: 62 3.6289 1 0.1000 0.0004
7017
7504
7035
7522
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
7036
7523
refcount: 1>
7037
7524
new_DM -- step: 63
7038
Initializing Density Matrix...
7039
DM filled with atomic data:
7040
<dSpData2D:DM initialized from atoms
7525
Re-using DM from previous geometries...
7526
Number of DMs in history: 1
7527
DM extrapolation coefficients:
7528
1 1.00000
7529
New DM after history re-use:
7530
<dSpData2D:SpM extrapolated using coords
7041
7531
<sparsity:sparsity for geom step 63
7042
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>
7043
<dData2D:DM n=5616 m=1, refcount: 1>
7044
refcount: 1>
7045
7046
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7047
New grid distribution: 1
7048
1 1: 24 1: 12 1: 6
7049
2 1: 24 1: 12 7: 12
7050
3 1: 24 1: 12 13: 18
7051
4 1: 24 1: 12 19: 24
7052
5 1: 24 13: 24 1: 6
7053
6 1: 24 13: 24 7: 12
7054
7 1: 24 13: 24 13: 18
7055
8 1: 24 13: 24 19: 24
7056
7057
InitMesh: MESH = 48 x 48 x 48 = 110592
7058
InitMesh: (bp) = 24 x 24 x 24 = 13824
7059
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7060
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7061
New grid distribution: 2
7062
1 1: 12 13: 24 13: 24
7063
2 13: 24 1: 12 1: 12
7064
3 13: 24 1: 12 13: 24
7065
4 13: 24 13: 24 1: 12
7066
5 1: 12 1: 12 13: 24
7067
6 1: 12 1: 12 1: 12
7068
7 13: 24 13: 24 13: 24
7069
8 1: 12 13: 24 1: 12
7070
New grid distribution: 3
7071
1 1: 12 13: 24 13: 24
7072
2 13: 24 1: 12 1: 12
7073
3 13: 24 1: 12 13: 24
7074
4 13: 24 13: 24 1: 12
7075
5 1: 12 1: 12 13: 24
7076
6 1: 12 1: 12 1: 12
7077
7 13: 24 13: 24 13: 24
7078
8 1: 12 13: 24 1: 12
7079
Setting up quadratic distribution...
7080
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
7081
PhiOnMesh: Number of (b)points on node 0 = 1728
7082
PhiOnMesh: nlist on node 0 = 32411
7083
7084
siesta: Eharris(eV) = -6832.124735
7085
7086
7087
siesta: Eharris(eV) = -6832.124735
7088
7089
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
7090
Geom step, scf iteration, dmax: 63 1 0.863540
7091
7092
Using DM_out to compute the final energy and forces
7093
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7532
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7533
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
7534
refcount: 1>
7535
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7536
New grid distribution: 1
7537
1 1: 24 1: 12 1: 6
7538
2 1: 24 1: 12 7: 12
7539
3 1: 24 1: 12 13: 18
7540
4 1: 24 1: 12 19: 24
7541
5 1: 24 13: 24 1: 6
7542
6 1: 24 13: 24 7: 12
7543
7 1: 24 13: 24 13: 18
7544
8 1: 24 13: 24 19: 24
7545
7546
InitMesh: MESH = 48 x 48 x 48 = 110592
7547
InitMesh: (bp) = 24 x 24 x 24 = 13824
7548
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7549
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7550
New grid distribution: 2
7551
1 1: 12 13: 24 13: 24
7552
2 13: 24 1: 12 1: 12
7553
3 13: 24 1: 12 13: 24
7554
4 13: 24 13: 24 1: 12
7555
5 1: 12 1: 12 13: 24
7556
6 1: 12 1: 12 1: 12
7557
7 13: 24 13: 24 13: 24
7558
8 1: 12 13: 24 1: 12
7559
New grid distribution: 3
7560
1 1: 12 13: 24 13: 24
7561
2 13: 24 1: 12 1: 12
7562
3 13: 24 1: 12 13: 24
7563
4 13: 24 13: 24 1: 12
7564
5 1: 12 1: 12 13: 24
7565
6 1: 12 1: 12 1: 12
7566
7 13: 24 13: 24 13: 24
7567
8 1: 12 13: 24 1: 12
7568
Setting up quadratic distribution...
7569
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
7570
PhiOnMesh: Number of (b)points on node 0 = 1728
7571
PhiOnMesh: nlist on node 0 = 32391
7572
7573
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7574
scf: 1 -6830.881918 -6830.881662 -6830.916320 0.000089 -1.331521 0.001762
7575
scf: 2 -6830.881640 -6830.881657 -6830.916314 0.000139 -1.331070 0.003497
7576
scf: 3 -6830.881667 -6830.881664 -6830.916322 0.000092 -1.331297 0.000107
7577
7578
SCF Convergence by DM+H criterion
7579
max |DM_out - DM_in| : 0.0000922096
7580
max |H_out - H_in| (eV) : 0.0001066803
7581
SCF cycle converged after 3 iterations
7582
7583
Using DM_out to compute the final energy and forces
7584
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7585
7586
siesta: E_KS(eV) = -6830.8817
7587
7588
siesta: Atomic forces (eV/Ang):
7589
----------------------------------------
7590
Tot 0.000000 -0.000000 -0.000000
7591
----------------------------------------
7592
Max 0.015040
7593
Res 0.005886 sqrt( Sum f_i^2 / 3N )
7594
----------------------------------------
7595
Max 0.015040 constrained
7596
7597
Stress-tensor-Voigt (kbar): -51.24 -51.24 -51.24 -3.20 -3.20 -3.20
7598
(Free)E + p*V (eV/cell) -6789.9518
7599
Target enthalpy (eV/cell) -6830.9163
7600
7601
siesta: Stress tensor (static) (eV/Ang**3):
7602
-0.031983 -0.001997 -0.001997
7603
-0.001997 -0.031983 -0.001997
7604
-0.001997 -0.001997 -0.031983
7605
7606
siesta: Pressure (static): 51.24289348 kBar
7607
7608
siesta: Stress tensor (total) (eV/Ang**3):
7609
-0.031983 -0.001997 -0.001997
7610
-0.001997 -0.031983 -0.001997
7611
-0.001997 -0.001997 -0.031983
7612
7613
siesta: Pressure (total): 51.24292760 kBar
7614
FIRE: istep, dt, firenpos, firealf, magv
7615
FIRE: 63 3.6289 2 0.1000 0.0007
7616
7617
siesta: Temp_ion = 0.016 K
7618
7619
====================================
7620
Begin MD quenched step = 64
7621
====================================
7622
7623
outcell: Unit cell vectors (Ang):
7624
10.860000 0.000000 0.000000
7625
0.000000 10.860000 0.000000
7626
0.000000 0.000000 10.860000
7627
7628
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
7629
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7630
outcell: Cell volume (Ang**3) : 1280.8241
7631
<dSpData1D:S at geom step 64
7632
<sparsity:sparsity for geom step 64
7633
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
7634
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
7635
refcount: 1>
7636
new_DM -- step: 64
7637
Re-using DM from previous geometries...
7638
Number of DMs in history: 1
7639
DM extrapolation coefficients:
7640
1 1.00000
7641
New DM after history re-use:
7642
<dSpData2D:SpM extrapolated using coords
7643
<sparsity:sparsity for geom step 64
7644
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7645
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
7646
refcount: 1>
7647
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7648
New grid distribution: 1
7649
1 1: 24 1: 12 1: 6
7650
2 1: 24 1: 12 7: 12
7651
3 1: 24 1: 12 13: 18
7652
4 1: 24 1: 12 19: 24
7653
5 1: 24 13: 24 1: 6
7654
6 1: 24 13: 24 7: 12
7655
7 1: 24 13: 24 13: 18
7656
8 1: 24 13: 24 19: 24
7657
7658
InitMesh: MESH = 48 x 48 x 48 = 110592
7659
InitMesh: (bp) = 24 x 24 x 24 = 13824
7660
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7661
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7662
New grid distribution: 2
7663
1 1: 12 13: 24 13: 24
7664
2 13: 24 1: 12 1: 12
7665
3 13: 24 1: 12 13: 24
7666
4 13: 24 13: 24 1: 12
7667
5 1: 12 1: 12 13: 24
7668
6 1: 12 1: 12 1: 12
7669
7 13: 24 13: 24 13: 24
7670
8 1: 12 13: 24 1: 12
7671
New grid distribution: 3
7672
1 1: 12 13: 24 13: 24
7673
2 13: 24 1: 12 1: 12
7674
3 13: 24 1: 12 13: 24
7675
4 13: 24 13: 24 1: 12
7676
5 1: 12 1: 12 13: 24
7677
6 1: 12 1: 12 1: 12
7678
7 13: 24 13: 24 13: 24
7679
8 1: 12 13: 24 1: 12
7680
Setting up quadratic distribution...
7681
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
7682
PhiOnMesh: Number of (b)points on node 0 = 1728
7683
PhiOnMesh: nlist on node 0 = 32391
7684
7685
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7686
scf: 1 -6830.882137 -6830.881752 -6830.916410 0.000117 -1.331373 0.002892
7687
scf: 2 -6830.881713 -6830.881743 -6830.916400 0.000188 -1.330517 0.004759
7688
scf: 3 -6830.881761 -6830.881756 -6830.916414 0.000124 -1.330993 0.000154
7689
7690
SCF Convergence by DM+H criterion
7691
max |DM_out - DM_in| : 0.0001237182
7692
max |H_out - H_in| (eV) : 0.0001544132
7693
SCF cycle converged after 3 iterations
7694
7695
Using DM_out to compute the final energy and forces
7696
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7697
7698
siesta: E_KS(eV) = -6830.8818
7699
7700
siesta: Atomic forces (eV/Ang):
7701
----------------------------------------
7702
Tot -0.000000 -0.000000 -0.000000
7703
----------------------------------------
7704
Max 0.010437
7705
Res 0.003979 sqrt( Sum f_i^2 / 3N )
7706
----------------------------------------
7707
Max 0.010437 constrained
7708
7709
Stress-tensor-Voigt (kbar): -51.12 -51.12 -51.12 -3.05 -3.05 -3.05
7710
(Free)E + p*V (eV/cell) -6790.0476
7711
Target enthalpy (eV/cell) -6830.9164
7712
7713
siesta: Stress tensor (static) (eV/Ang**3):
7714
-0.031908 -0.001906 -0.001906
7715
-0.001906 -0.031908 -0.001906
7716
-0.001906 -0.001906 -0.031908
7717
7718
siesta: Pressure (static): 51.12307775 kBar
7719
7720
siesta: Stress tensor (total) (eV/Ang**3):
7721
-0.031908 -0.001906 -0.001906
7722
-0.001906 -0.031908 -0.001906
7723
-0.001906 -0.001906 -0.031908
7724
7725
siesta: Pressure (total): 51.12318837 kBar
7726
FIRE: istep, dt, firenpos, firealf, magv
7727
FIRE: 64 3.6289 3 0.1000 0.0009
7728
7729
siesta: Temp_ion = 0.025 K
7730
7731
====================================
7732
Begin MD quenched step = 65
7733
====================================
7734
7735
outcell: Unit cell vectors (Ang):
7736
10.860000 0.000000 0.000000
7737
0.000000 10.860000 0.000000
7738
0.000000 0.000000 10.860000
7739
7740
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
7741
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7742
outcell: Cell volume (Ang**3) : 1280.8241
7743
<dSpData1D:S at geom step 65
7744
<sparsity:sparsity for geom step 65
7745
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
7746
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
7747
refcount: 1>
7748
new_DM -- step: 65
7749
Re-using DM from previous geometries...
7750
Number of DMs in history: 1
7751
DM extrapolation coefficients:
7752
1 1.00000
7753
New DM after history re-use:
7754
<dSpData2D:SpM extrapolated using coords
7755
<sparsity:sparsity for geom step 65
7756
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7757
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
7758
refcount: 1>
7759
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7760
New grid distribution: 1
7761
1 1: 24 1: 12 1: 6
7762
2 1: 24 1: 12 7: 12
7763
3 1: 24 1: 12 13: 18
7764
4 1: 24 1: 12 19: 24
7765
5 1: 24 13: 24 1: 6
7766
6 1: 24 13: 24 7: 12
7767
7 1: 24 13: 24 13: 18
7768
8 1: 24 13: 24 19: 24
7769
7770
InitMesh: MESH = 48 x 48 x 48 = 110592
7771
InitMesh: (bp) = 24 x 24 x 24 = 13824
7772
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7773
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7774
New grid distribution: 2
7775
1 1: 12 13: 24 13: 24
7776
2 13: 24 1: 12 1: 12
7777
3 13: 24 1: 12 13: 24
7778
4 13: 24 13: 24 1: 12
7779
5 1: 12 1: 12 13: 24
7780
6 1: 12 1: 12 1: 12
7781
7 13: 24 13: 24 13: 24
7782
8 1: 12 13: 24 1: 12
7783
New grid distribution: 3
7784
1 1: 12 13: 24 13: 24
7785
2 13: 24 1: 12 1: 12
7786
3 13: 24 1: 12 13: 24
7787
4 13: 24 13: 24 1: 12
7788
5 1: 12 1: 12 13: 24
7789
6 1: 12 1: 12 1: 12
7790
7 13: 24 13: 24 13: 24
7791
8 1: 12 13: 24 1: 12
7792
Setting up quadratic distribution...
7793
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
7794
PhiOnMesh: Number of (b)points on node 0 = 1728
7795
PhiOnMesh: nlist on node 0 = 32383
7796
7797
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7798
scf: 1 -6830.882302 -6830.881791 -6830.916448 0.000148 -1.331291 0.004502
7799
scf: 2 -6830.881742 -6830.881779 -6830.916436 0.000253 -1.329607 0.009533
7800
scf: 3 -6830.881800 -6830.881795 -6830.916452 0.000165 -1.330739 0.000352
7801
7802
SCF Convergence by DM+H criterion
7803
max |DM_out - DM_in| : 0.0001649630
7804
max |H_out - H_in| (eV) : 0.0003519680
7805
SCF cycle converged after 3 iterations
7806
7807
Using DM_out to compute the final energy and forces
7808
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7809
7810
siesta: E_KS(eV) = -6830.8818
7811
7812
siesta: Atomic forces (eV/Ang):
7813
----------------------------------------
7814
Tot 0.000000 -0.000000 -0.000000
7815
----------------------------------------
7816
Max 0.015514
7817
Res 0.005511 sqrt( Sum f_i^2 / 3N )
7818
----------------------------------------
7819
Max 0.015514 constrained
7820
7821
Stress-tensor-Voigt (kbar): -50.88 -50.88 -50.88 -2.98 -2.98 -2.98
7822
(Free)E + p*V (eV/cell) -6790.2440
7823
Target enthalpy (eV/cell) -6830.9165
7824
7825
siesta: Stress tensor (static) (eV/Ang**3):
7826
-0.031755 -0.001857 -0.001857
7827
-0.001857 -0.031755 -0.001857
7828
-0.001857 -0.001857 -0.031755
7829
7830
siesta: Pressure (static): 50.87739184 kBar
7831
7832
siesta: Stress tensor (total) (eV/Ang**3):
7833
-0.031755 -0.001857 -0.001857
7834
-0.001857 -0.031755 -0.001857
7835
-0.001857 -0.001857 -0.031755
7836
7837
siesta: Pressure (total): 50.87756589 kBar
7838
FIRE: istep, dt, firenpos, firealf, magv
7839
FIRE: 65 3.6289 4 0.1000 0.0009
7840
7841
siesta: Temp_ion = 0.026 K
7842
7843
====================================
7844
Begin MD quenched step = 66
7845
====================================
7846
7847
outcell: Unit cell vectors (Ang):
7848
10.860000 0.000000 0.000000
7849
0.000000 10.860000 0.000000
7850
0.000000 0.000000 10.860000
7851
7852
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
7853
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7854
outcell: Cell volume (Ang**3) : 1280.8241
7855
<dSpData1D:S at geom step 66
7856
<sparsity:sparsity for geom step 66
7857
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
7858
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
7859
refcount: 1>
7860
new_DM -- step: 66
7861
Re-using DM from previous geometries...
7862
Number of DMs in history: 1
7863
DM extrapolation coefficients:
7864
1 1.00000
7865
New DM after history re-use:
7866
<dSpData2D:SpM extrapolated using coords
7867
<sparsity:sparsity for geom step 66
7868
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7869
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
7870
refcount: 1>
7871
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7872
New grid distribution: 1
7873
1 1: 24 1: 12 1: 6
7874
2 1: 24 1: 12 7: 12
7875
3 1: 24 1: 12 13: 18
7876
4 1: 24 1: 12 19: 24
7877
5 1: 24 13: 24 1: 6
7878
6 1: 24 13: 24 7: 12
7879
7 1: 24 13: 24 13: 18
7880
8 1: 24 13: 24 19: 24
7881
7882
InitMesh: MESH = 48 x 48 x 48 = 110592
7883
InitMesh: (bp) = 24 x 24 x 24 = 13824
7884
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7885
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7886
New grid distribution: 2
7887
1 1: 12 13: 24 13: 24
7888
2 13: 24 1: 12 1: 12
7889
3 13: 24 1: 12 13: 24
7890
4 13: 24 13: 24 1: 12
7891
5 1: 12 1: 12 13: 24
7892
6 1: 12 1: 12 1: 12
7893
7 13: 24 13: 24 13: 24
7894
8 1: 12 13: 24 1: 12
7895
New grid distribution: 3
7896
1 1: 12 13: 24 13: 24
7897
2 13: 24 1: 12 1: 12
7898
3 13: 24 1: 12 13: 24
7899
4 13: 24 13: 24 1: 12
7900
5 1: 12 1: 12 13: 24
7901
6 1: 12 1: 12 1: 12
7902
7 13: 24 13: 24 13: 24
7903
8 1: 12 13: 24 1: 12
7904
Setting up quadratic distribution...
7905
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
7906
PhiOnMesh: Number of (b)points on node 0 = 1728
7907
PhiOnMesh: nlist on node 0 = 32383
7908
7909
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
7910
scf: 1 -6830.882477 -6830.881838 -6830.916495 0.000159 -1.331294 0.006008
7911
scf: 2 -6830.881749 -6830.881814 -6830.916471 0.000311 -1.328581 0.015193
7912
scf: 3 -6830.881851 -6830.881844 -6830.916501 0.000222 -1.330537 0.000513
7913
7914
SCF Convergence by DM+H criterion
7915
max |DM_out - DM_in| : 0.0002215329
7916
max |H_out - H_in| (eV) : 0.0005132950
7917
SCF cycle converged after 3 iterations
7918
7919
Using DM_out to compute the final energy and forces
7920
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7921
7922
siesta: E_KS(eV) = -6830.8818
7094
7923
7095
7924
siesta: Atomic forces (eV/Ang):
7096
7925
----------------------------------------
7097
7926
Tot 0.000000 -0.000000 0.000000
7098
7927
----------------------------------------
7099
Max 0.009790
7100
Res 0.004009 sqrt( Sum f_i^2 / 3N )
7101
----------------------------------------
7102
Max 0.009790 constrained
7103
7104
Stress-tensor-Voigt (kbar): -49.70 -49.70 -49.70 -3.00 -3.00 -3.00
7105
(Free)E + p*V (eV/cell) -6791.1421
7106
Target enthalpy (eV/cell) -6830.8713
7107
7108
siesta: Stress tensor (static) (eV/Ang**3):
7109
-0.031018 -0.001872 -0.001872
7110
-0.001872 -0.031018 -0.001872
7111
-0.001872 -0.001872 -0.031018
7112
7113
siesta: Pressure (static): 49.69761431 kBar
7114
7115
siesta: Stress tensor (total) (eV/Ang**3):
7116
-0.031018 -0.001872 -0.001872
7117
-0.001872 -0.031018 -0.001872
7118
-0.001872 -0.001872 -0.031018
7119
7120
siesta: Pressure (total): 49.69764862 kBar
7928
Max 0.015353
7929
Res 0.005177 sqrt( Sum f_i^2 / 3N )
7930
----------------------------------------
7931
Max 0.015353 constrained
7932
7933
Stress-tensor-Voigt (kbar): -50.87 -50.87 -50.87 -2.98 -2.98 -2.98
7934
(Free)E + p*V (eV/cell) -6790.2526
7935
Target enthalpy (eV/cell) -6830.9165
7936
7937
siesta: Stress tensor (static) (eV/Ang**3):
7938
-0.031748 -0.001858 -0.001858
7939
-0.001858 -0.031748 -0.001858
7940
-0.001858 -0.001858 -0.031748
7941
7942
siesta: Pressure (static): 50.86660649 kBar
7943
7944
siesta: Stress tensor (total) (eV/Ang**3):
7945
-0.031748 -0.001858 -0.001858
7946
-0.001858 -0.031748 -0.001858
7947
-0.001858 -0.001858 -0.031748
7948
7949
siesta: Pressure (total): 50.86678674 kBar
7950
FIRE: istep, dt, firenpos, firealf, magv
7951
FIRE: 66 3.6289 5 0.1000 0.0010
7952
7953
siesta: Temp_ion = 0.029 K
7954
7955
====================================
7956
Begin MD quenched step = 67
7957
====================================
7958
7959
outcell: Unit cell vectors (Ang):
7960
10.860000 0.000000 0.000000
7961
0.000000 10.860000 0.000000
7962
0.000000 0.000000 10.860000
7963
7964
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
7965
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7966
outcell: Cell volume (Ang**3) : 1280.8241
7967
<dSpData1D:S at geom step 67
7968
<sparsity:sparsity for geom step 67
7969
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
7970
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
7971
refcount: 1>
7972
new_DM -- step: 67
7973
Re-using DM from previous geometries...
7974
Number of DMs in history: 1
7975
DM extrapolation coefficients:
7976
1 1.00000
7977
New DM after history re-use:
7978
<dSpData2D:SpM extrapolated using coords
7979
<sparsity:sparsity for geom step 67
7980
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
7981
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
7982
refcount: 1>
7983
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
7984
New grid distribution: 1
7985
1 1: 24 1: 12 1: 6
7986
2 1: 24 1: 12 7: 12
7987
3 1: 24 1: 12 13: 18
7988
4 1: 24 1: 12 19: 24
7989
5 1: 24 13: 24 1: 6
7990
6 1: 24 13: 24 7: 12
7991
7 1: 24 13: 24 13: 18
7992
8 1: 24 13: 24 19: 24
7993
7994
InitMesh: MESH = 48 x 48 x 48 = 110592
7995
InitMesh: (bp) = 24 x 24 x 24 = 13824
7996
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
7997
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
7998
New grid distribution: 2
7999
1 1: 12 13: 24 13: 24
8000
2 13: 24 1: 12 1: 12
8001
3 13: 24 1: 12 13: 24
8002
4 13: 24 13: 24 1: 12
8003
5 1: 12 1: 12 13: 24
8004
6 1: 12 1: 12 1: 12
8005
7 13: 24 13: 24 13: 24
8006
8 1: 12 13: 24 1: 12
8007
New grid distribution: 3
8008
1 1: 12 13: 24 13: 24
8009
2 13: 24 1: 12 1: 12
8010
3 13: 24 1: 12 13: 24
8011
4 13: 24 13: 24 1: 12
8012
5 1: 12 1: 12 13: 24
8013
6 1: 12 1: 12 1: 12
8014
7 13: 24 13: 24 13: 24
8015
8 1: 12 13: 24 1: 12
8016
Setting up quadratic distribution...
8017
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
8018
PhiOnMesh: Number of (b)points on node 0 = 1728
8019
PhiOnMesh: nlist on node 0 = 32391
8020
8021
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
8022
scf: 1 -6830.882605 -6830.881902 -6830.916559 0.000184 -1.331340 0.007290
8023
scf: 2 -6830.881736 -6830.881856 -6830.916513 0.000352 -1.327781 0.020667
8024
scf: 3 -6830.881923 -6830.881910 -6830.916567 0.000265 -1.330431 0.000494
8025
8026
SCF Convergence by DM+H criterion
8027
max |DM_out - DM_in| : 0.0002646385
8028
max |H_out - H_in| (eV) : 0.0004939356
8029
SCF cycle converged after 3 iterations
8030
8031
Using DM_out to compute the final energy and forces
8032
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
8033
8034
siesta: E_KS(eV) = -6830.8819
8035
8036
siesta: Atomic forces (eV/Ang):
8037
----------------------------------------
8038
Tot -0.000000 -0.000000 0.000000
8039
----------------------------------------
8040
Max 0.012163
8041
Res 0.004022 sqrt( Sum f_i^2 / 3N )
8042
----------------------------------------
8043
Max 0.012163 constrained
8044
8045
Stress-tensor-Voigt (kbar): -50.87 -50.87 -50.87 -3.00 -3.00 -3.00
8046
(Free)E + p*V (eV/cell) -6790.2523
8047
Target enthalpy (eV/cell) -6830.9166
8048
8049
siesta: Stress tensor (static) (eV/Ang**3):
8050
-0.031748 -0.001873 -0.001873
8051
-0.001873 -0.031748 -0.001873
8052
-0.001873 -0.001873 -0.031748
8053
8054
siesta: Pressure (static): 50.86714726 kBar
8055
8056
siesta: Stress tensor (total) (eV/Ang**3):
8057
-0.031749 -0.001873 -0.001873
8058
-0.001873 -0.031749 -0.001873
8059
-0.001873 -0.001873 -0.031749
8060
8061
siesta: Pressure (total): 50.86734413 kBar
8062
FIRE: istep, dt, firenpos, firealf, magv
8063
FIRE: 67 3.6289 6 0.1000 0.0010
8064
8065
siesta: Temp_ion = 0.034 K
8066
8067
====================================
8068
Begin MD quenched step = 68
8069
====================================
8070
8071
outcell: Unit cell vectors (Ang):
8072
10.860000 0.000000 0.000000
8073
0.000000 10.860000 0.000000
8074
0.000000 0.000000 10.860000
8075
8076
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
8077
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8078
outcell: Cell volume (Ang**3) : 1280.8241
8079
<dSpData1D:S at geom step 68
8080
<sparsity:sparsity for geom step 68
8081
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>
8082
<dData1D:(new from dSpData1D) n=5616, refcount: 1>
8083
refcount: 1>
8084
new_DM -- step: 68
8085
Re-using DM from previous geometries...
8086
Number of DMs in history: 1
8087
DM extrapolation coefficients:
8088
1 1.00000
8089
New DM after history re-use:
8090
<dSpData2D:SpM extrapolated using coords
8091
<sparsity:sparsity for geom step 68
8092
nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 9>
8093
<dData2D:(temp array for extrapolation) n=5616 m=1, refcount: 1>
8094
refcount: 1>
8095
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
8096
New grid distribution: 1
8097
1 1: 24 1: 12 1: 6
8098
2 1: 24 1: 12 7: 12
8099
3 1: 24 1: 12 13: 18
8100
4 1: 24 1: 12 19: 24
8101
5 1: 24 13: 24 1: 6
8102
6 1: 24 13: 24 7: 12
8103
7 1: 24 13: 24 13: 18
8104
8 1: 24 13: 24 19: 24
8105
8106
InitMesh: MESH = 48 x 48 x 48 = 110592
8107
InitMesh: (bp) = 24 x 24 x 24 = 13824
8108
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
8109
ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840
8110
New grid distribution: 2
8111
1 1: 12 13: 24 13: 24
8112
2 13: 24 1: 12 1: 12
8113
3 13: 24 1: 12 13: 24
8114
4 13: 24 13: 24 1: 12
8115
5 1: 12 1: 12 13: 24
8116
6 1: 12 1: 12 1: 12
8117
7 13: 24 13: 24 13: 24
8118
8 1: 12 13: 24 1: 12
8119
New grid distribution: 3
8120
1 1: 12 13: 24 13: 24
8121
2 13: 24 1: 12 1: 12
8122
3 13: 24 1: 12 13: 24
8123
4 13: 24 13: 24 1: 12
8124
5 1: 12 1: 12 13: 24
8125
6 1: 12 1: 12 1: 12
8126
7 13: 24 13: 24 13: 24
8127
8 1: 12 13: 24 1: 12
8128
Setting up quadratic distribution...
8129
ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656
8130
PhiOnMesh: Number of (b)points on node 0 = 1728
8131
PhiOnMesh: nlist on node 0 = 32391
8132
8133
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
8134
scf: 1 -6830.882650 -6830.881955 -6830.916612 0.000237 -1.331489 0.008513
8135
scf: 2 -6830.881671 -6830.881874 -6830.916532 0.000393 -1.327143 0.026227
8136
scf: 3 -6830.881987 -6830.881967 -6830.916624 0.000307 -1.330449 0.000422
8137
8138
SCF Convergence by DM+H criterion
8139
max |DM_out - DM_in| : 0.0003074656
8140
max |H_out - H_in| (eV) : 0.0004222841
8141
SCF cycle converged after 3 iterations
8142
8143
Using DM_out to compute the final energy and forces
8144
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24
8145
8146
siesta: E_KS(eV) = -6830.8820
8147
8148
siesta: Atomic forces (eV/Ang):
8149
----------------------------------------
8150
Tot -0.000000 -0.000000 -0.000000
8151
----------------------------------------
8152
Max 0.006870
8153
Res 0.002678 sqrt( Sum f_i^2 / 3N )
8154
----------------------------------------
8155
Max 0.006870 constrained
8156
8157
Stress-tensor-Voigt (kbar): -50.88 -50.88 -50.88 -3.04 -3.04 -3.04
8158
(Free)E + p*V (eV/cell) -6790.2461
8159
Target enthalpy (eV/cell) -6830.9166
8160
8161
siesta: Stress tensor (static) (eV/Ang**3):
8162
-0.031753 -0.001895 -0.001895
8163
-0.001895 -0.031753 -0.001895
8164
-0.001895 -0.001895 -0.031753
8165
8166
siesta: Pressure (static): 50.87492559 kBar
8167
8168
siesta: Stress tensor (total) (eV/Ang**3):
8169
-0.031753 -0.001895 -0.001895
8170
-0.001895 -0.031753 -0.001895
8171
-0.001895 -0.001895 -0.031753
8172
8173
siesta: Pressure (total): 50.87515925 kBar
7121
8174
7122
8175
outcoor: Relaxed atomic coordinates (scaled):
7123
-0.00000485 -0.00000485 -0.00000485 1 1 Si
7124
0.25000485 0.25000485 0.25000485 1 2 Si
7125
-0.00174822 0.49947078 0.49947078 1 3 Si
7126
0.24914622 0.74911820 0.74911820 1 4 Si
7127
0.49947078 -0.00174822 0.49947078 1 5 Si
7128
0.74911820 0.24914622 0.74911820 1 6 Si
7129
0.49947078 0.49947078 -0.00174822 1 7 Si
7130
0.74911820 0.74911820 0.24914622 1 8 Si
7131
0.99965940 0.00169873 0.00169873 1 9 Si
7132
1.25034060 0.24830127 0.24830127 1 10 Si
7133
0.99847216 0.49523600 0.49523600 1 11 Si
7134
1.25256849 0.73904643 0.73904643 1 12 Si
7135
1.49897585 0.00003695 0.50070940 1 13 Si
7136
1.74929060 0.24996305 0.75102415 1 14 Si
7137
1.49897585 0.50070940 0.00003695 1 15 Si
7138
1.74929060 0.75102415 0.24996305 1 16 Si
7139
0.00169873 0.99965940 0.00169872 1 17 Si
7140
0.24830127 1.25034060 0.24830127 1 18 Si
7141
0.00003695 1.49897585 0.50070940 1 19 Si
7142
0.24996305 1.74929060 0.75102415 1 20 Si
7143
0.49523600 0.99847216 0.49523600 1 21 Si
7144
0.73904643 1.25256849 0.73904643 1 22 Si
7145
0.50070940 1.49897585 0.00003695 1 23 Si
7146
0.75102415 1.74929060 0.24996305 1 24 Si
7147
0.00169873 0.00169873 0.99965940 1 25 Si
7148
0.24830127 0.24830127 1.25034060 1 26 Si
7149
0.00003695 0.50070940 1.49897585 1 27 Si
7150
0.24996305 0.75102415 1.74929060 1 28 Si
7151
0.50070940 0.00003695 1.49897585 1 29 Si
7152
0.75102415 0.24996305 1.74929060 1 30 Si
7153
0.49523600 0.49523600 0.99847216 1 31 Si
7154
0.73904643 0.73904643 1.25256849 1 32 Si
7155
0.99984001 0.99984001 0.00085257 1 33 Si
7156
1.25015999 1.25015999 0.24914743 1 34 Si
7157
1.00146700 1.49930501 0.49957947 1 35 Si
7158
1.24853300 1.75042053 0.75069500 1 36 Si
7159
1.49930501 1.00146700 0.49957947 1 37 Si
7160
1.75042053 1.24853300 0.75069500 1 38 Si
7161
1.50088180 1.50088180 0.00085378 1 39 Si
7162
1.75052922 1.75052922 0.25174822 1 40 Si
7163
0.99984001 0.00085257 0.99984001 1 41 Si
7164
1.25015999 0.24914743 1.25015999 1 42 Si
7165
1.00146700 0.49957947 1.49930501 1 43 Si
7166
1.24853300 0.75069500 1.75042053 1 44 Si
7167
1.50088180 0.00085378 1.50088180 1 45 Si
7168
1.75052922 0.25174822 1.75052922 1 46 Si
7169
1.49930501 0.49957947 1.00146700 1 47 Si
7170
1.75042053 0.75069500 1.24853300 1 48 Si
7171
0.00085257 0.99984001 0.99984001 1 49 Si
7172
0.24914743 1.25015999 1.25015999 1 50 Si
7173
0.00085378 1.50088180 1.50088180 1 51 Si
7174
0.25174822 1.75052922 1.75052922 1 52 Si
7175
0.49957947 1.00146700 1.49930501 1 53 Si
7176
0.75069500 1.24853300 1.75042053 1 54 Si
7177
0.49957947 1.49930501 1.00146700 1 55 Si
7178
0.75069500 1.75042053 1.24853300 1 56 Si
7179
0.94954240 0.94954240 0.94954240 1 57 Si
7180
1.30045760 1.30045760 1.30045760 1 58 Si
7181
0.99743151 1.51095357 1.51095357 1 59 Si
7182
1.25152784 1.75476400 1.75476400 1 60 Si
7183
1.51095357 0.99743151 1.51095357 1 61 Si
7184
1.75476400 1.25152784 1.75476400 1 62 Si
7185
1.51095357 1.51095357 0.99743151 1 63 Si
7186
1.75476400 1.75476400 1.25152784 1 64 Si
8176
0.00003134 0.00003134 0.00003134 1 1 Si
8177
0.24996866 0.24996866 0.24996866 1 2 Si
8178
-0.00170142 0.49955598 0.49955598 1 3 Si
8179
0.24964404 0.74890222 0.74890222 1 4 Si
8180
0.49955598 -0.00170142 0.49955598 1 5 Si
8181
0.74890222 0.24964404 0.74890222 1 6 Si
8182
0.49955598 0.49955598 -0.00170142 1 7 Si
8183
0.74890222 0.74890222 0.24964404 1 8 Si
8184
0.99988295 0.00178259 0.00178259 1 9 Si
8185
1.25011705 0.24821741 0.24821741 1 10 Si
8186
0.99885097 0.49480518 0.49480518 1 11 Si
8187
1.25182688 0.73889755 0.73889755 1 12 Si
8188
1.49892747 0.00027352 0.50047594 1 13 Si
8189
1.74952406 0.24972648 0.75107253 1 14 Si
8190
1.49892747 0.50047594 0.00027352 1 15 Si
8191
1.74952406 0.75107253 0.24972648 1 16 Si
8192
0.00178259 0.99988295 0.00178259 1 17 Si
8193
0.24821741 1.25011705 0.24821741 1 18 Si
8194
0.00027352 1.49892747 0.50047594 1 19 Si
8195
0.24972648 1.74952406 0.75107253 1 20 Si
8196
0.49480518 0.99885096 0.49480518 1 21 Si
8197
0.73889755 1.25182688 0.73889755 1 22 Si
8198
0.50047594 1.49892747 0.00027352 1 23 Si
8199
0.75107253 1.74952406 0.24972648 1 24 Si
8200
0.00178259 0.00178259 0.99988295 1 25 Si
8201
0.24821741 0.24821741 1.25011705 1 26 Si
8202
0.00027352 0.50047594 1.49892747 1 27 Si
8203
0.24972648 0.75107253 1.74952406 1 28 Si
8204
0.50047594 0.00027352 1.49892747 1 29 Si
8205
0.75107253 0.24972648 1.74952406 1 30 Si
8206
0.49480518 0.49480518 0.99885097 1 31 Si
8207
0.73889755 0.73889755 1.25182688 1 32 Si
8208
0.99960595 0.99960595 0.00111246 1 33 Si
8209
1.25039405 1.25039405 0.24888754 1 34 Si
8210
1.00127997 1.49919798 0.49955145 1 35 Si
8211
1.24872003 1.75044854 0.75080203 1 36 Si
8212
1.49919797 1.00127997 0.49955146 1 37 Si
8213
1.75044854 1.24872003 0.75080203 1 38 Si
8214
1.50109778 1.50109778 0.00035596 1 39 Si
8215
1.75044402 1.75044402 0.25170142 1 40 Si
8216
0.99960595 0.00111246 0.99960595 1 41 Si
8217
1.25039405 0.24888754 1.25039405 1 42 Si
8218
1.00127997 0.49955146 1.49919797 1 43 Si
8219
1.24872003 0.75080203 1.75044855 1 44 Si
8220
1.50109778 0.00035596 1.50109778 1 45 Si
8221
1.75044402 0.25170142 1.75044402 1 46 Si
8222
1.49919797 0.49955146 1.00127997 1 47 Si
8223
1.75044855 0.75080203 1.24872003 1 48 Si
8224
0.00111246 0.99960595 0.99960595 1 49 Si
8225
0.24888754 1.25039405 1.25039405 1 50 Si
8226
0.00035596 1.50109778 1.50109778 1 51 Si
8227
0.25170142 1.75044402 1.75044402 1 52 Si
8228
0.49955146 1.00127997 1.49919797 1 53 Si
8229
0.75080203 1.24872003 1.75044854 1 54 Si
8230
0.49955145 1.49919798 1.00127997 1 55 Si
8231
0.75080203 1.75044854 1.24872003 1 56 Si
8232
0.95050167 0.95050168 0.95050167 1 57 Si
8233
1.29949832 1.29949832 1.29949832 1 58 Si
8234
0.99817312 1.51110245 1.51110245 1 59 Si
8235
1.25114903 1.75519482 1.75519482 1 60 Si
8236
1.51110245 0.99817312 1.51110245 1 61 Si
8237
1.75519482 1.25114904 1.75519482 1 62 Si
8238
1.51110245 1.51110245 0.99817312 1 63 Si
8239
1.75519482 1.75519482 1.25114903 1 64 Si
7187
8240
1.12500000 1.12500000 1.12500000 2 65 H
7188
8241
7189
8242
siesta: Program's energy decomposition (eV):
7190
siesta: Ebs = -1985.324036
8243
siesta: Ebs = -2019.264087
7191
8244
siesta: Eions = 12205.375272
7192
siesta: Ena = 3580.587855
7193
siesta: Ekin = 2732.770470
7194
siesta: Enl = 958.324401
8245
siesta: Ena = 3580.580177
8246
siesta: Ekin = 2733.209032
8247
siesta: Enl = 960.447518
7195
8248
siesta: Eso = 0.000000
7196
8249
siesta: Eldau = 0.000000
7197
siesta: DEna = 197.450969
7198
siesta: DUscf = 5.558051
8250
siesta: DEna = 195.273286
8251
siesta: DUscf = 5.414802
7199
8252
siesta: DUext = 0.000000
7200
siesta: Exc = -2100.153129
8253
siesta: Enegf = 0.000000
8254
siesta: Exc = -2100.431510
7201
8255
siesta: eta*DQ = 0.000000
7202
8256
siesta: Emadel = 0.000000
7203
8257
siesta: Emeta = 0.000000
7204
8258
siesta: Emolmec = 0.000000
7205
siesta: Ekinion = 0.000041
7206
siesta: Eharris = -6832.124694
7207
siesta: Etot = -6830.836613
7208
siesta: FreeEng = -6830.871270
8259
siesta: Ekinion = 0.000282
8260
siesta: Eharris = -6830.881705
8261
siesta: Etot = -6830.881684
8262
siesta: FreeEng = -6830.916342
7209
8263
7210
8264
siesta: Final energy (eV):
7211
siesta: Band Struct. = -1985.324036
7212
siesta: Kinetic = 2732.770470
7213
siesta: Hartree = 493.162455
8265
siesta: Band Struct. = -2019.264087
8266
siesta: Kinetic = 2733.209032
8267
siesta: Hartree = 493.999666
7214
8268
siesta: Eldau = 0.000000
7215
8269
siesta: Eso = 0.000000
7216
8270
siesta: Ext. field = 0.000000
7217
siesta: Exch.-corr. = -2100.153129
7218
siesta: Ion-electron = -3000.435874
7219
siesta: Ion-ion = -4956.180577
7220
siesta: Ekinion = 0.000041
7221
siesta: Total = -6830.836613
7222
siesta: Fermi = -1.286537
8271
siesta: Enegf = 0.000000
8272
siesta: Exch.-corr. = -2100.431510
8273
siesta: Ion-electron = -3001.657749
8274
siesta: Ion-ion = -4956.001406
8275
siesta: Ekinion = 0.000282
8276
siesta: Total = -6830.881684
8277
siesta: Fermi = -1.330449
7223
8278
7224
8279
siesta: Stress tensor (static) (eV/Ang**3):
7225
siesta: -0.031018 -0.001872 -0.001872
7226
siesta: -0.001872 -0.031018 -0.001872
7227
siesta: -0.001872 -0.001872 -0.031018
8280
siesta: -0.031753 -0.001895 -0.001895
8281
siesta: -0.001895 -0.031753 -0.001895
8282
siesta: -0.001895 -0.001895 -0.031753
7228
8283
7229
8284
siesta: Cell volume = 1280.824056 Ang**3
7230
8285
7231
8286
siesta: Pressure (static):
7232
8287
siesta: Solid Molecule Units
7233
siesta: 0.00033783 0.00033874 Ry/Bohr**3
7234
siesta: 0.03101848 0.03110228 eV/Ang**3
7235
siesta: 49.69761431 49.83188278 kBar
7236
(Free)E+ p_basis*V_orbitals = -6818.317332
7237
(Free)Eharris+ p_basis*V_orbitals = -6819.605413
7238
>> End of run: 2-JUL-2017 12:01:12
8288
siesta: 0.00034583 0.00034474 Ry/Bohr**3
8289
siesta: 0.03175329 0.03165245 eV/Ang**3
8290
siesta: 50.87492559 50.71336063 kBar
8291
(Free)E+ p_basis*V_orbitals = -6818.362644
8292
(Free)Eharris+ p_basis*V_orbitals = -6818.362665
8293
>> End of run: 5-NOV-2018 11:14:04
7239
8294
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1