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- Committer: Nick Papior
- Date: 2018-06-13 19:25:31 UTC
- Revision ID: nickpapior@gmail.com-20180613192531-ywkvx48gw10hvtak
Reran all tests for 4.0
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
- files added:
- Tests/Reference/32_h2o.out
- files modified:
- Tests/Reference/OMM_h2o.out
added
removed
Tests/Reference/sih.out
1
Siesta Version: siesta-4.0--527
2
Architecture : x86_64-linux-n-62-18-14
3
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
4
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 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__FLOOK
1
Siesta Version : siesta-4.0--578
2
Architecture : x86_64-linux-n-62-25-35
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
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/XeonE5-2660v3/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/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR
5
6
PARALLEL version
6
7
NetCDF support
7
8
8
9
* Running on 8 nodes in parallel
9
>> Start of run: 2-JUL-2017 11:55:42
10
>> Start of run: 10-JUN-2018 22:04:45
10
11
11
12
***********************
12
13
* WELCOME TO SIESTA *
449
450
redata: Number of Atomic Species = 2
450
451
redata: Charge density info will appear in .RHO file
451
452
redata: Write Mulliken Pop. = NO
452
redata: Mesh Cutoff = 40.0000 Ry
453
redata: Matel table size (NRTAB) = 1024
454
redata: Mesh Cutoff = 40.0000 Ry
453
455
redata: Net charge of the system = 0.0000 |e|
454
456
redata: Min. number of SCF Iter = 0
455
457
redata: Max. number of SCF Iter = 50
511
513
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
512
514
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
513
515
outcell: Cell volume (Ang**3) : 1280.8241
514
Folding of H and S is implicitly performed
516
Gamma-point calculation with multiply-connected orbital pairs
517
Folding of H and S implicitly performed
515
518
New_DM. Step: 1
516
519
Initializing Density Matrix...
517
520
New grid distribution: 1
554
557
stepf: Fermi-Dirac step function
555
558
556
559
siesta: Program's energy decomposition (eV):
557
siesta: Ebs = -2348.063640
560
siesta: Ebs = -2348.061210
558
561
siesta: Eions = 12205.375277
559
siesta: Ena = 3677.554544
560
siesta: Ekin = 2591.199431
561
siesta: Enl = 1150.368409
562
siesta: DEna = 0.000014
562
siesta: Ena = 3677.559531
563
siesta: Ekin = 2591.199427
564
siesta: Enl = 1150.369331
565
siesta: DEna = 0.000011
563
566
siesta: DUscf = 0.000000
564
567
siesta: DUext = 0.000000
565
siesta: Exc = -2083.290181
568
siesta: Exc = -2083.290182
566
569
siesta: eta*DQ = 0.000000
567
570
siesta: Emadel = 0.000000
568
571
siesta: Emeta = 0.000000
569
572
siesta: Emolmec = 0.000000
570
573
siesta: Ekinion = 0.000000
571
siesta: Eharris = -6847.408181
572
siesta: Etot = -6869.543060
573
siesta: FreeEng = -6869.605732
574
siesta: Eharris = -6847.400764
575
siesta: Etot = -6869.537158
576
siesta: FreeEng = -6869.599828
574
577
575
578
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
576
scf: 1 -6847.4082 -6869.5431 -6869.6057 1.04096 -2.0995
577
timer: Routine,Calls,Time,% = IterSCF 1 0.115 18.91
578
scf: 2 -6848.5322 -6844.5898 -6844.6245 0.73862 -3.6120
579
scf: 3 -6846.0153 -6845.8288 -6845.8856 0.18803 -2.2220
580
scf: 4 -6845.5677 -6844.8994 -6844.9341 0.14518 -2.4521
581
scf: 5 -6845.5610 -6844.9200 -6844.9548 0.13394 -2.4412
582
scf: 6 -6845.5356 -6845.3180 -6845.3530 0.02483 -2.3668
583
scf: 7 -6845.5350 -6845.5248 -6845.5600 0.00117 -2.3574
584
scf: 8 -6845.5350 -6845.5478 -6845.5830 0.00091 -2.3582
579
scf: 1 -6847.4008 -6869.5372 -6869.5998 1.04095 -2.0995
580
timer: Routine,Calls,Time,% = IterSCF 1 0.073 17.34
581
scf: 2 -6848.5247 -6844.5824 -6844.6171 0.73861 -3.6120
582
scf: 3 -6846.0080 -6845.8215 -6845.8782 0.18802 -2.2220
583
scf: 4 -6845.5603 -6844.8920 -6844.9267 0.14518 -2.4521
584
scf: 5 -6845.5536 -6844.9127 -6844.9474 0.13394 -2.4412
585
scf: 6 -6845.5282 -6845.3106 -6845.3457 0.02482 -2.3668
586
scf: 7 -6845.5277 -6845.5174 -6845.5526 0.00117 -2.3574
587
scf: 8 -6845.5277 -6845.5404 -6845.5756 0.00091 -2.3582
585
588
586
589
SCF Convergence by dMax criterion
587
max |DM_out - DM_in|: 0.00091485
590
max |DM_out - DM_in|: 0.00091429
588
591
SCF cycle converged after 8 iterations
589
592
590
593
Using DM_out to compute the final energy and forces
591
594
592
siesta: E_KS(eV) = -6845.5350
595
siesta: E_KS(eV) = -6845.5276
593
596
594
siesta: E_KS - E_eggbox = -6845.5350
597
siesta: E_KS - E_eggbox = -6845.5276
595
598
596
599
siesta: Atomic forces (eV/Ang):
597
600
----------------------------------------
598
Tot 0.000000 0.000000 -0.000000
599
----------------------------------------
600
Max 9.571118
601
Res 1.679966 sqrt( Sum f_i^2 / 3N )
602
----------------------------------------
603
Max 9.571118 constrained
601
Tot -0.000000 -0.000000 0.000000
602
----------------------------------------
603
Max 9.571038
604
Res 1.679951 sqrt( Sum f_i^2 / 3N )
605
----------------------------------------
606
Max 9.571038 constrained
604
607
605
Stress-tensor-Voigt (kbar): -77.70 -77.70 -77.70 -15.43 -15.43 -15.43
606
(Free)E + p*V (eV/cell) -6783.4543
607
Target enthalpy (eV/cell) -6845.5702
608
Stress-tensor-Voigt (kbar): -77.77 -77.77 -77.77 -15.43 -15.43 -15.43
609
(Free)E + p*V (eV/cell) -6783.3903
610
Target enthalpy (eV/cell) -6845.5628
608
611
609
612
====================================
610
613
Begin CG opt. move = 1
618
621
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
619
622
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
620
623
outcell: Cell volume (Ang**3) : 1280.8241
621
Folding of H and S is implicitly performed
624
Gamma-point calculation with multiply-connected orbital pairs
625
Folding of H and S implicitly performed
622
626
New_DM. Step: 2
623
627
Re-using DM from previous geometry...
624
628
Re-using DM without extrapolation (not allowed)
661
665
PhiOnMesh: nlist on node 0 = 50307
662
666
663
667
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
664
scf: 1 -6847.7471 -6846.8830 -6846.9181 0.30940 -2.3143
665
scf: 2 -6850.1776 -6846.8190 -6846.8607 0.48323 -3.7467
666
scf: 3 -6847.5466 -6847.0143 -6847.0490 0.11744 -2.5356
667
scf: 4 -6847.5461 -6847.1492 -6847.1839 0.09005 -2.5409
668
scf: 5 -6847.5439 -6847.6573 -6847.6920 0.01346 -2.5137
669
scf: 6 -6847.5434 -6847.5594 -6847.5941 0.00718 -2.5259
670
scf: 7 -6847.5434 -6847.5669 -6847.6015 0.00173 -2.5265
671
scf: 8 -6847.5434 -6847.5453 -6847.5800 0.00036 -2.5266
668
scf: 1 -6847.7393 -6846.8751 -6846.9103 0.30942 -2.3143
669
scf: 2 -6850.1697 -6846.8113 -6846.8530 0.48318 -3.7467
670
scf: 3 -6847.5388 -6847.0065 -6847.0412 0.11745 -2.5356
671
scf: 4 -6847.5383 -6847.1414 -6847.1761 0.09006 -2.5408
672
scf: 5 -6847.5361 -6847.6495 -6847.6842 0.01347 -2.5137
673
scf: 6 -6847.5356 -6847.5516 -6847.5863 0.00718 -2.5259
674
scf: 7 -6847.5356 -6847.5591 -6847.5937 0.00173 -2.5265
675
scf: 8 -6847.5356 -6847.5375 -6847.5722 0.00036 -2.5265
672
676
673
677
SCF Convergence by dMax criterion
674
max |DM_out - DM_in|: 0.00035571
678
max |DM_out - DM_in|: 0.00035575
675
679
SCF cycle converged after 8 iterations
676
680
677
681
Using DM_out to compute the final energy and forces
678
682
679
siesta: E_KS(eV) = -6847.5434
683
siesta: E_KS(eV) = -6847.5356
680
684
681
685
siesta: Atomic forces (eV/Ang):
682
686
----------------------------------------
683
687
Tot 0.000000 0.000000 -0.000000
684
688
----------------------------------------
685
Max 6.924411
686
Res 1.215680 sqrt( Sum f_i^2 / 3N )
689
Max 6.923688
690
Res 1.215549 sqrt( Sum f_i^2 / 3N )
687
691
----------------------------------------
688
Max 6.924411 constrained
692
Max 6.923688 constrained
689
693
690
Stress-tensor-Voigt (kbar): -75.10 -75.10 -75.10 -11.88 -11.88 -11.88
691
(Free)E + p*V (eV/cell) -6787.5419
692
Target enthalpy (eV/cell) -6847.5780
694
Stress-tensor-Voigt (kbar): -75.16 -75.16 -75.16 -11.89 -11.89 -11.89
695
(Free)E + p*V (eV/cell) -6787.4842
696
Target enthalpy (eV/cell) -6847.5702
693
697
694
698
====================================
695
699
Begin CG opt. move = 2
703
707
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
704
708
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
705
709
outcell: Cell volume (Ang**3) : 1280.8241
706
Folding of H and S is implicitly performed
710
Gamma-point calculation with multiply-connected orbital pairs
711
Folding of H and S implicitly performed
707
712
New_DM. Step: 3
708
713
Re-using DM from previous geometry...
709
714
Re-using DM without extrapolation (not allowed)
745
750
PhiOnMesh: nlist on node 0 = 50268
746
751
747
752
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
748
scf: 1 -6849.9070 -6848.6141 -6848.6488 0.32624 -2.4813
749
scf: 2 -6853.3566 -6848.6684 -6848.7320 0.54447 -3.8186
750
scf: 3 -6849.6320 -6848.8073 -6848.8419 0.14242 -2.7549
751
scf: 4 -6849.6264 -6849.0585 -6849.0931 0.08473 -2.7960
752
scf: 5 -6849.6250 -6849.6211 -6849.6557 0.00560 -2.8110
753
scf: 6 -6849.6247 -6849.6596 -6849.6942 0.00496 -2.8016
754
scf: 7 -6849.6246 -6849.6426 -6849.6773 0.00104 -2.7949
755
scf: 8 -6849.6246 -6849.6265 -6849.6612 0.00070 -2.7949
753
scf: 1 -6849.8995 -6848.6066 -6848.6413 0.32621 -2.4813
754
scf: 2 -6853.3489 -6848.6610 -6848.7245 0.54447 -3.8186
755
scf: 3 -6849.6245 -6848.7998 -6848.8344 0.14241 -2.7549
756
scf: 4 -6849.6189 -6849.0510 -6849.0856 0.08472 -2.7959
757
scf: 5 -6849.6175 -6849.6136 -6849.6482 0.00560 -2.8110
758
scf: 6 -6849.6171 -6849.6521 -6849.6867 0.00496 -2.8016
759
scf: 7 -6849.6171 -6849.6351 -6849.6698 0.00104 -2.7949
760
scf: 8 -6849.6171 -6849.6190 -6849.6537 0.00070 -2.7949
756
761
757
762
SCF Convergence by dMax criterion
758
max |DM_out - DM_in|: 0.00070367
763
max |DM_out - DM_in|: 0.00070337
759
764
SCF cycle converged after 8 iterations
760
765
761
766
Using DM_out to compute the final energy and forces
762
767
763
siesta: E_KS(eV) = -6849.6246
768
siesta: E_KS(eV) = -6849.6171
764
769
765
770
siesta: Atomic forces (eV/Ang):
766
771
----------------------------------------
767
Tot 0.000000 -0.000000 0.000000
768
----------------------------------------
769
Max 3.844145
770
Res 0.681464 sqrt( Sum f_i^2 / 3N )
771
----------------------------------------
772
Max 3.844145 constrained
772
Tot -0.000000 -0.000000 0.000000
773
----------------------------------------
774
Max 3.842219
775
Res 0.681063 sqrt( Sum f_i^2 / 3N )
776
----------------------------------------
777
Max 3.842219 constrained
773
778
774
Stress-tensor-Voigt (kbar): -72.88 -72.88 -72.88 -7.15 -7.15 -7.15
775
(Free)E + p*V (eV/cell) -6791.4000
776
Target enthalpy (eV/cell) -6849.6592
779
Stress-tensor-Voigt (kbar): -72.92 -72.92 -72.92 -7.15 -7.15 -7.15
780
(Free)E + p*V (eV/cell) -6791.3547
781
Target enthalpy (eV/cell) -6849.6517
777
782
778
783
====================================
779
784
Begin CG opt. move = 3
787
792
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
788
793
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
789
794
outcell: Cell volume (Ang**3) : 1280.8241
790
Folding of H and S is implicitly performed
795
Gamma-point calculation with multiply-connected orbital pairs
796
Folding of H and S implicitly performed
791
797
New_DM. Step: 4
792
798
Re-using DM from previous geometry...
793
799
Re-using DM without extrapolation (not allowed)
830
836
PhiOnMesh: nlist on node 0 = 50188
831
837
832
838
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
833
scf: 1 -6851.0530 -6849.9905 -6850.0252 0.23846 -2.8908
834
scf: 2 -6852.2552 -6850.5332 -6850.6031 0.33698 -3.8714
835
scf: 3 -6850.9349 -6850.2721 -6850.3068 0.10671 -3.0361
836
scf: 4 -6850.9220 -6850.5682 -6850.6029 0.02919 -3.0944
837
scf: 5 -6850.9205 -6850.7834 -6850.8180 0.00729 -3.1102
838
scf: 6 -6850.9203 -6850.8652 -6850.8998 0.00449 -3.1137
839
scf: 7 -6850.9201 -6850.9214 -6850.9560 0.00157 -3.1295
840
scf: 8 -6850.9200 -6850.9230 -6850.9576 0.00136 -3.1263
841
scf: 9 -6850.9200 -6850.9207 -6850.9554 0.00080 -3.1272
839
scf: 1 -6851.0457 -6849.9832 -6850.0179 0.23846 -2.8908
840
scf: 2 -6852.2479 -6850.5260 -6850.5958 0.33697 -3.8714
841
scf: 3 -6850.9277 -6850.2649 -6850.2995 0.10670 -3.0361
842
scf: 4 -6850.9147 -6850.5610 -6850.5956 0.02919 -3.0944
843
scf: 5 -6850.9132 -6850.7761 -6850.8108 0.00729 -3.1102
844
scf: 6 -6850.9131 -6850.8579 -6850.8926 0.00449 -3.1137
845
scf: 7 -6850.9129 -6850.9142 -6850.9488 0.00157 -3.1294
846
scf: 8 -6850.9128 -6850.9157 -6850.9504 0.00136 -3.1262
847
scf: 9 -6850.9128 -6850.9135 -6850.9482 0.00080 -3.1272
842
848
843
849
SCF Convergence by dMax criterion
844
max |DM_out - DM_in|: 0.00080420
850
max |DM_out - DM_in|: 0.00080419
845
851
SCF cycle converged after 9 iterations
846
852
847
853
Using DM_out to compute the final energy and forces
848
854
849
siesta: E_KS(eV) = -6850.9200
855
siesta: E_KS(eV) = -6850.9128
850
856
851
857
siesta: Atomic forces (eV/Ang):
852
858
----------------------------------------
853
Tot -0.000000 -0.000000 -0.000000
854
----------------------------------------
855
Max 0.791400
856
Res 0.241792 sqrt( Sum f_i^2 / 3N )
857
----------------------------------------
858
Max 0.791400 constrained
859
Tot 0.000000 0.000000 0.000000
860
----------------------------------------
861
Max 0.791490
862
Res 0.241833 sqrt( Sum f_i^2 / 3N )
863
----------------------------------------
864
Max 0.791490 constrained
859
865
860
Stress-tensor-Voigt (kbar): -70.87 -70.87 -70.87 -1.48 -1.48 -1.48
861
(Free)E + p*V (eV/cell) -6794.3004
862
Target enthalpy (eV/cell) -6850.9547
866
Stress-tensor-Voigt (kbar): -70.94 -70.94 -70.94 -1.48 -1.48 -1.48
867
(Free)E + p*V (eV/cell) -6794.2339
868
Target enthalpy (eV/cell) -6850.9475
863
869
864
870
====================================
865
871
Begin CG opt. move = 4
873
879
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
874
880
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
875
881
outcell: Cell volume (Ang**3) : 1280.8241
876
Folding of H and S is implicitly performed
882
Gamma-point calculation with multiply-connected orbital pairs
883
Folding of H and S implicitly performed
877
884
New_DM. Step: 5
878
885
Re-using DM from previous geometry...
879
886
Re-using DM without extrapolation (not allowed)
916
923
PhiOnMesh: nlist on node 0 = 50113
917
924
918
925
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
919
scf: 1 -6850.8264 -6850.6777 -6850.7123 0.08100 -3.4795
920
scf: 2 -6850.9500 -6850.7511 -6850.7857 0.05636 -3.0885
921
scf: 3 -6850.8044 -6850.7373 -6850.7720 0.02880 -3.3872
922
scf: 4 -6850.8017 -6850.7749 -6850.8095 0.00706 -3.3468
923
scf: 5 -6850.8014 -6850.7858 -6850.8205 0.00212 -3.3565
924
scf: 6 -6850.8014 -6850.7922 -6850.8269 0.00066 -3.3573
926
scf: 1 -6850.8191 -6850.6704 -6850.7050 0.08100 -3.4795
927
scf: 2 -6850.9427 -6850.7438 -6850.7784 0.05636 -3.0884
928
scf: 3 -6850.7971 -6850.7300 -6850.7647 0.02881 -3.3872
929
scf: 4 -6850.7944 -6850.7676 -6850.8023 0.00706 -3.3468
930
scf: 5 -6850.7941 -6850.7785 -6850.8132 0.00212 -3.3565
931
scf: 6 -6850.7941 -6850.7849 -6850.8196 0.00066 -3.3573
925
932
926
933
SCF Convergence by dMax criterion
927
max |DM_out - DM_in|: 0.00065588
934
max |DM_out - DM_in|: 0.00065599
928
935
SCF cycle converged after 6 iterations
929
936
930
937
Using DM_out to compute the final energy and forces
931
938
932
siesta: E_KS(eV) = -6850.8014
939
siesta: E_KS(eV) = -6850.7941
933
940
934
941
siesta: Atomic forces (eV/Ang):
935
942
----------------------------------------
936
Tot -0.000000 -0.000000 0.000000
937
----------------------------------------
938
Max 0.926387
939
Res 0.325310 sqrt( Sum f_i^2 / 3N )
940
----------------------------------------
941
Max 0.926387 constrained
943
Tot -0.000000 0.000000 -0.000000
944
----------------------------------------
945
Max 0.925825
946
Res 0.325417 sqrt( Sum f_i^2 / 3N )
947
----------------------------------------
948
Max 0.925825 constrained
942
949
943
Stress-tensor-Voigt (kbar): -70.37 -70.37 -70.37 2.41 2.41 2.41
944
(Free)E + p*V (eV/cell) -6794.5826
945
Target enthalpy (eV/cell) -6850.8360
950
Stress-tensor-Voigt (kbar): -70.45 -70.45 -70.45 2.41 2.41 2.41
951
(Free)E + p*V (eV/cell) -6794.5078
952
Target enthalpy (eV/cell) -6850.8287
946
953
947
954
====================================
948
955
Begin CG opt. move = 5
956
963
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
957
964
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
958
965
outcell: Cell volume (Ang**3) : 1280.8241
959
Folding of H and S is implicitly performed
966
Gamma-point calculation with multiply-connected orbital pairs
967
Folding of H and S implicitly performed
960
968
New_DM. Step: 6
961
969
Re-using DM from previous geometry...
962
970
Re-using DM without extrapolation (not allowed)
999
1007
PhiOnMesh: nlist on node 0 = 50148
1000
1008
1001
1009
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1002
scf: 1 -6851.0207 -6851.0830 -6851.1177 0.03217 -3.1175
1003
scf: 2 -6851.1829 -6850.9371 -6850.9718 0.06956 -3.5790
1004
scf: 3 -6850.9977 -6851.0238 -6851.0584 0.02015 -3.2288
1005
scf: 4 -6850.9972 -6850.9914 -6851.0261 0.00847 -3.2516
1006
scf: 5 -6850.9970 -6850.9908 -6851.0255 0.00258 -3.2432
1007
scf: 6 -6850.9970 -6850.9934 -6851.0280 0.00082 -3.2427
1010
scf: 1 -6851.0136 -6851.0759 -6851.1106 0.03215 -3.1175
1011
scf: 2 -6851.1758 -6850.9301 -6850.9648 0.06954 -3.5789
1012
scf: 3 -6850.9906 -6851.0167 -6851.0514 0.02014 -3.2288
1013
scf: 4 -6850.9901 -6850.9844 -6851.0190 0.00847 -3.2516
1014
scf: 5 -6850.9899 -6850.9838 -6851.0185 0.00258 -3.2432
1015
scf: 6 -6850.9899 -6850.9863 -6851.0210 0.00082 -3.2428
1008
1016
1009
1017
SCF Convergence by dMax criterion
1010
max |DM_out - DM_in|: 0.00081970
1018
max |DM_out - DM_in|: 0.00081963
1011
1019
SCF cycle converged after 6 iterations
1012
1020
1013
1021
Using DM_out to compute the final energy and forces
1014
1022
1015
siesta: E_KS(eV) = -6850.9970
1023
siesta: E_KS(eV) = -6850.9899
1016
1024
1017
1025
siesta: Atomic forces (eV/Ang):
1018
1026
----------------------------------------
1019
Tot 0.000000 -0.000000 0.000000
1020
----------------------------------------
1021
Max 0.772127
1022
Res 0.240177 sqrt( Sum f_i^2 / 3N )
1023
----------------------------------------
1024
Max 0.772127 constrained
1027
Tot -0.000000 -0.000000 0.000000
1028
----------------------------------------
1029
Max 0.772872
1030
Res 0.240431 sqrt( Sum f_i^2 / 3N )
1031
----------------------------------------
1032
Max 0.772872 constrained
1025
1033
1026
Stress-tensor-Voigt (kbar): -70.47 -70.47 -70.47 0.39 0.39 0.39
1027
(Free)E + p*V (eV/cell) -6794.6965
1028
Target enthalpy (eV/cell) -6851.0316
1034
Stress-tensor-Voigt (kbar): -70.55 -70.55 -70.55 0.40 0.40 0.40
1035
(Free)E + p*V (eV/cell) -6794.6231
1036
Target enthalpy (eV/cell) -6851.0246
1029
1037
1030
1038
cgvc: Finished line minimization 1. Mean atomic displacement = 0.1024
1031
1039
1041
1049
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1042
1050
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1043
1051
outcell: Cell volume (Ang**3) : 1280.8241
1044
Folding of H and S is implicitly performed
1052
Gamma-point calculation with multiply-connected orbital pairs
1053
Folding of H and S implicitly performed
1045
1054
New_DM. Step: 7
1046
1055
Re-using DM from previous geometry...
1047
1056
Re-using DM without extrapolation (not allowed)
1081
1090
Setting up quadratic distribution...
1082
1091
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1083
1092
PhiOnMesh: Number of (b)points on node 0 = 1728
1084
PhiOnMesh: nlist on node 0 = 50289
1093
PhiOnMesh: nlist on node 0 = 50291
1085
1094
1086
1095
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1087
scf: 1 -6851.0369 -6851.2823 -6851.3170 0.20437 -3.3736
1088
scf: 2 -6852.4584 -6850.1394 -6850.2205 0.32746 -2.2724
1089
scf: 3 -6850.7548 -6850.9480 -6850.9826 0.06558 -3.0022
1090
scf: 4 -6850.7413 -6850.8450 -6850.8797 0.03451 -2.9565
1091
scf: 5 -6850.7378 -6850.6990 -6850.7336 0.00476 -2.9390
1092
scf: 6 -6850.7375 -6850.7083 -6850.7429 0.00176 -2.9443
1093
scf: 7 -6850.7374 -6850.7201 -6850.7547 0.00049 -2.9375
1096
scf: 1 -6851.0316 -6851.2762 -6851.3109 0.20443 -3.3739
1097
scf: 2 -6852.4556 -6850.1332 -6850.2143 0.32753 -2.2724
1098
scf: 3 -6850.7493 -6850.9419 -6850.9766 0.06557 -3.0021
1099
scf: 4 -6850.7358 -6850.8393 -6850.8740 0.03451 -2.9565
1100
scf: 5 -6850.7323 -6850.6937 -6850.7283 0.00476 -2.9389
1101
scf: 6 -6850.7320 -6850.7029 -6850.7376 0.00176 -2.9443
1102
scf: 7 -6850.7319 -6850.7147 -6850.7493 0.00048 -2.9375
1094
1103
1095
1104
SCF Convergence by dMax criterion
1096
max |DM_out - DM_in|: 0.00048560
1105
max |DM_out - DM_in|: 0.00048215
1097
1106
SCF cycle converged after 7 iterations
1098
1107
1099
1108
Using DM_out to compute the final energy and forces
1100
1109
1101
siesta: E_KS(eV) = -6850.7373
1110
siesta: E_KS(eV) = -6850.7319
1102
1111
1103
1112
siesta: Atomic forces (eV/Ang):
1104
1113
----------------------------------------
1105
Tot -0.000000 -0.000000 -0.000000
1106
----------------------------------------
1107
Max 1.074747
1108
Res 0.364766 sqrt( Sum f_i^2 / 3N )
1109
----------------------------------------
1110
Max 1.074747 constrained
1114
Tot 0.000000 0.000000 0.000000
1115
----------------------------------------
1116
Max 1.075016
1117
Res 0.363140 sqrt( Sum f_i^2 / 3N )
1118
----------------------------------------
1119
Max 1.075016 constrained
1111
1120
1112
Stress-tensor-Voigt (kbar): -71.03 -71.03 -71.03 -6.70 -6.70 -6.70
1113
(Free)E + p*V (eV/cell) -6793.9872
1114
Target enthalpy (eV/cell) -6850.7720
1121
Stress-tensor-Voigt (kbar): -71.00 -71.00 -71.00 -6.63 -6.63 -6.63
1122
(Free)E + p*V (eV/cell) -6794.0072
1123
Target enthalpy (eV/cell) -6850.7665
1115
1124
1116
1125
====================================
1117
1126
Begin CG opt. move = 7
1125
1134
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1126
1135
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1127
1136
outcell: Cell volume (Ang**3) : 1280.8241
1128
Folding of H and S is implicitly performed
1137
Gamma-point calculation with multiply-connected orbital pairs
1138
Folding of H and S implicitly performed
1129
1139
New_DM. Step: 8
1130
1140
Re-using DM from previous geometry...
1131
1141
Re-using DM without extrapolation (not allowed)
1165
1175
Setting up quadratic distribution...
1166
1176
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1167
1177
PhiOnMesh: Number of (b)points on node 0 = 1728
1168
PhiOnMesh: nlist on node 0 = 50222
1178
PhiOnMesh: nlist on node 0 = 50224
1169
1179
1170
1180
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1171
scf: 1 -6851.3723 -6850.9789 -6851.0135 0.12274 -2.8620
1172
scf: 2 -6851.8461 -6851.0489 -6851.0851 0.16243 -3.7765
1173
scf: 3 -6851.2718 -6851.0778 -6851.1125 0.02817 -3.0899
1174
scf: 4 -6851.2698 -6851.1818 -6851.2164 0.01312 -3.1092
1175
scf: 5 -6851.2691 -6851.2793 -6851.3139 0.00344 -3.0952
1176
scf: 6 -6851.2691 -6851.2802 -6851.3148 0.00168 -3.0983
1177
scf: 7 -6851.2690 -6851.2731 -6851.3077 0.00017 -3.0970
1181
scf: 1 -6851.3647 -6850.9715 -6851.0062 0.12259 -2.8619
1182
scf: 2 -6851.8387 -6851.0416 -6851.0778 0.16235 -3.7761
1183
scf: 3 -6851.2644 -6851.0704 -6851.1051 0.02813 -3.0896
1184
scf: 4 -6851.2624 -6851.1743 -6851.2089 0.01311 -3.1088
1185
scf: 5 -6851.2617 -6851.2719 -6851.3066 0.00343 -3.0949
1186
scf: 6 -6851.2616 -6851.2728 -6851.3074 0.00168 -3.0980
1187
scf: 7 -6851.2616 -6851.2657 -6851.3003 0.00017 -3.0968
1178
1188
1179
1189
SCF Convergence by dMax criterion
1180
max |DM_out - DM_in|: 0.00016686
1190
max |DM_out - DM_in|: 0.00016595
1181
1191
SCF cycle converged after 7 iterations
1182
1192
1183
1193
Using DM_out to compute the final energy and forces
1184
1194
1185
siesta: E_KS(eV) = -6851.2690
1195
siesta: E_KS(eV) = -6851.2616
1186
1196
1187
1197
siesta: Atomic forces (eV/Ang):
1188
1198
----------------------------------------
1189
1199
Tot 0.000000 0.000000 0.000000
1190
1200
----------------------------------------
1191
Max 0.209859
1192
Res 0.103738 sqrt( Sum f_i^2 / 3N )
1201
Max 0.212757
1202
Res 0.103609 sqrt( Sum f_i^2 / 3N )
1193
1203
----------------------------------------
1194
Max 0.209859 constrained
1195
1196
Stress-tensor-Voigt (kbar): -69.44 -69.44 -69.44 -3.07 -3.07 -3.07
1197
(Free)E + p*V (eV/cell) -6795.7907
1198
Target enthalpy (eV/cell) -6851.3037
1199
1200
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0460
1204
Max 0.212757 constrained
1205
1206
Stress-tensor-Voigt (kbar): -69.49 -69.49 -69.49 -3.07 -3.07 -3.07
1207
(Free)E + p*V (eV/cell) -6795.7455
1208
Target enthalpy (eV/cell) -6851.2963
1209
1210
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0461
1201
1211
1202
1212
====================================
1203
1213
Begin CG opt. move = 8
1211
1221
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1212
1222
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1213
1223
outcell: Cell volume (Ang**3) : 1280.8241
1214
Folding of H and S is implicitly performed
1224
Gamma-point calculation with multiply-connected orbital pairs
1225
Folding of H and S implicitly performed
1215
1226
New_DM. Step: 9
1216
1227
Re-using DM from previous geometry...
1217
1228
Re-using DM without extrapolation (not allowed)
1251
1262
Setting up quadratic distribution...
1252
1263
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1253
1264
PhiOnMesh: Number of (b)points on node 0 = 1728
1254
PhiOnMesh: nlist on node 0 = 50203
1265
PhiOnMesh: nlist on node 0 = 50201
1255
1266
1256
1267
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1257
scf: 1 -6851.2673 -6851.3506 -6851.3852 0.02930 -3.1133
1258
scf: 2 -6851.4173 -6851.1474 -6851.1820 0.04776 -2.8379
1259
scf: 3 -6851.2267 -6851.2836 -6851.3183 0.01088 -3.0508
1260
scf: 4 -6851.2250 -6851.2497 -6851.2843 0.00428 -3.0441
1261
scf: 5 -6851.2245 -6851.2360 -6851.2706 0.00167 -3.0559
1262
scf: 6 -6851.2245 -6851.2308 -6851.2654 0.00081 -3.0539
1268
scf: 1 -6851.2595 -6851.3433 -6851.3779 0.02905 -3.1127
1269
scf: 2 -6851.4091 -6851.1393 -6851.1739 0.04736 -2.8394
1270
scf: 3 -6851.2187 -6851.2759 -6851.3106 0.01086 -3.0510
1271
scf: 4 -6851.2170 -6851.2416 -6851.2763 0.00429 -3.0444
1272
scf: 5 -6851.2165 -6851.2279 -6851.2625 0.00166 -3.0562
1273
scf: 6 -6851.2165 -6851.2227 -6851.2574 0.00081 -3.0541
1263
1274
1264
1275
SCF Convergence by dMax criterion
1265
max |DM_out - DM_in|: 0.00081208
1276
max |DM_out - DM_in|: 0.00081169
1266
1277
SCF cycle converged after 6 iterations
1267
1278
1268
1279
Using DM_out to compute the final energy and forces
1269
1280
1270
siesta: E_KS(eV) = -6851.2245
1281
siesta: E_KS(eV) = -6851.2165
1271
1282
1272
1283
siesta: Atomic forces (eV/Ang):
1273
1284
----------------------------------------
1274
Tot 0.000000 0.000000 0.000000
1275
----------------------------------------
1276
Max 0.334773
1277
Res 0.158710 sqrt( Sum f_i^2 / 3N )
1278
----------------------------------------
1279
Max 0.334773 constrained
1285
Tot -0.000000 0.000000 -0.000000
1286
----------------------------------------
1287
Max 0.333888
1288
Res 0.158614 sqrt( Sum f_i^2 / 3N )
1289
----------------------------------------
1290
Max 0.333888 constrained
1280
1291
1281
Stress-tensor-Voigt (kbar): -70.23 -70.23 -70.23 -3.49 -3.49 -3.49
1282
(Free)E + p*V (eV/cell) -6795.1168
1283
Target enthalpy (eV/cell) -6851.2591
1292
Stress-tensor-Voigt (kbar): -70.39 -70.39 -70.39 -3.46 -3.46 -3.46
1293
(Free)E + p*V (eV/cell) -6794.9811
1294
Target enthalpy (eV/cell) -6851.2511
1284
1295
1285
1296
====================================
1286
1297
Begin CG opt. move = 9
1294
1305
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1295
1306
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1296
1307
outcell: Cell volume (Ang**3) : 1280.8241
1297
Folding of H and S is implicitly performed
1308
Gamma-point calculation with multiply-connected orbital pairs
1309
Folding of H and S implicitly performed
1298
1310
New_DM. Step: 10
1299
1311
Re-using DM from previous geometry...
1300
1312
Re-using DM without extrapolation (not allowed)
1337
1349
PhiOnMesh: nlist on node 0 = 50277
1338
1350
1339
1351
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1340
scf: 1 -6851.3323 -6851.2572 -6851.2919 0.01661 -3.0455
1341
scf: 2 -6851.3794 -6851.2931 -6851.3277 0.02487 -3.2105
1342
scf: 3 -6851.3188 -6851.2822 -6851.3168 0.00621 -3.0799
1343
scf: 4 -6851.3183 -6851.3115 -6851.3461 0.00222 -3.0820
1344
scf: 5 -6851.3182 -6851.3200 -6851.3546 0.00104 -3.0765
1345
scf: 6 -6851.3182 -6851.3200 -6851.3547 0.00043 -3.0782
1352
scf: 1 -6851.3247 -6851.2493 -6851.2839 0.01665 -3.0460
1353
scf: 2 -6851.3719 -6851.2852 -6851.3199 0.02471 -3.2099
1354
scf: 3 -6851.3112 -6851.2744 -6851.3090 0.00621 -3.0800
1355
scf: 4 -6851.3107 -6851.3037 -6851.3383 0.00222 -3.0820
1356
scf: 5 -6851.3105 -6851.3123 -6851.3469 0.00104 -3.0765
1357
scf: 6 -6851.3105 -6851.3123 -6851.3470 0.00043 -3.0782
1346
1358
1347
1359
SCF Convergence by dMax criterion
1348
max |DM_out - DM_in|: 0.00043184
1360
max |DM_out - DM_in|: 0.00043345
1349
1361
SCF cycle converged after 6 iterations
1350
1362
1351
1363
Using DM_out to compute the final energy and forces
1352
1364
1353
siesta: E_KS(eV) = -6851.3182
1365
siesta: E_KS(eV) = -6851.3105
1354
1366
1355
1367
siesta: Atomic forces (eV/Ang):
1356
1368
----------------------------------------
1357
Tot 0.000000 0.000000 0.000000
1358
----------------------------------------
1359
Max 0.112808
1360
Res 0.053865 sqrt( Sum f_i^2 / 3N )
1361
----------------------------------------
1362
Max 0.112808 constrained
1369
Tot -0.000000 -0.000000 0.000000
1370
----------------------------------------
1371
Max 0.113302
1372
Res 0.054025 sqrt( Sum f_i^2 / 3N )
1373
----------------------------------------
1374
Max 0.113302 constrained
1363
1375
1364
Stress-tensor-Voigt (kbar): -69.80 -69.80 -69.80 -3.14 -3.14 -3.14
1365
(Free)E + p*V (eV/cell) -6795.5523
1366
Target enthalpy (eV/cell) -6851.3528
1376
Stress-tensor-Voigt (kbar): -69.85 -69.85 -69.85 -3.14 -3.14 -3.14
1377
(Free)E + p*V (eV/cell) -6795.5042
1378
Target enthalpy (eV/cell) -6851.3451
1367
1379
1368
1380
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0189
1369
1381
1379
1391
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1380
1392
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1381
1393
outcell: Cell volume (Ang**3) : 1280.8241
1382
Folding of H and S is implicitly performed
1394
Gamma-point calculation with multiply-connected orbital pairs
1395
Folding of H and S implicitly performed
1383
1396
New_DM. Step: 11
1384
1397
Re-using DM from previous geometry...
1385
1398
Re-using DM without extrapolation (not allowed)
1419
1432
Setting up quadratic distribution...
1420
1433
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1421
1434
PhiOnMesh: Number of (b)points on node 0 = 1728
1422
PhiOnMesh: nlist on node 0 = 50246
1435
PhiOnMesh: nlist on node 0 = 50240
1423
1436
1424
1437
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1425
scf: 1 -6851.3259 -6851.3132 -6851.3478 0.02334 -3.0660
1426
scf: 2 -6851.3323 -6851.3068 -6851.3415 0.02180 -3.1494
1427
scf: 3 -6851.3173 -6851.3139 -6851.3486 0.00399 -3.0989
1428
scf: 4 -6851.3171 -6851.3161 -6851.3508 0.00113 -3.0952
1429
scf: 5 -6851.3171 -6851.3167 -6851.3514 0.00059 -3.0972
1438
scf: 1 -6851.3188 -6851.3059 -6851.3405 0.02358 -3.0658
1439
scf: 2 -6851.3252 -6851.2996 -6851.3343 0.02229 -3.1524
1440
scf: 3 -6851.3101 -6851.3067 -6851.3414 0.00400 -3.0994
1441
scf: 4 -6851.3099 -6851.3090 -6851.3436 0.00111 -3.0962
1442
scf: 5 -6851.3099 -6851.3096 -6851.3442 0.00057 -3.0978
1430
1443
1431
1444
SCF Convergence by dMax criterion
1432
max |DM_out - DM_in|: 0.00058766
1445
max |DM_out - DM_in|: 0.00057498
1433
1446
SCF cycle converged after 5 iterations
1434
1447
1435
1448
Using DM_out to compute the final energy and forces
1436
1449
1437
siesta: E_KS(eV) = -6851.3170
1450
siesta: E_KS(eV) = -6851.3099
1438
1451
1439
1452
siesta: Atomic forces (eV/Ang):
1440
1453
----------------------------------------
1441
Tot 0.000000 -0.000000 -0.000000
1442
----------------------------------------
1443
Max 0.211761
1444
Res 0.072425 sqrt( Sum f_i^2 / 3N )
1445
----------------------------------------
1446
Max 0.211761 constrained
1454
Tot 0.000000 0.000000 0.000000
1455
----------------------------------------
1456
Max 0.209914
1457
Res 0.071677 sqrt( Sum f_i^2 / 3N )
1458
----------------------------------------
1459
Max 0.209914 constrained
1447
1460
1448
Stress-tensor-Voigt (kbar): -69.67 -69.67 -69.67 -1.99 -1.99 -1.99
1449
(Free)E + p*V (eV/cell) -6795.6527
1450
Target enthalpy (eV/cell) -6851.3517
1461
Stress-tensor-Voigt (kbar): -69.70 -69.70 -69.70 -2.01 -2.01 -2.01
1462
(Free)E + p*V (eV/cell) -6795.6258
1463
Target enthalpy (eV/cell) -6851.3445
1451
1464
1452
1465
====================================
1453
1466
Begin CG opt. move = 11
1461
1474
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1462
1475
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1463
1476
outcell: Cell volume (Ang**3) : 1280.8241
1464
Folding of H and S is implicitly performed
1477
Gamma-point calculation with multiply-connected orbital pairs
1478
Folding of H and S implicitly performed
1465
1479
New_DM. Step: 12
1466
1480
Re-using DM from previous geometry...
1467
1481
Re-using DM without extrapolation (not allowed)
1501
1515
Setting up quadratic distribution...
1502
1516
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1503
1517
PhiOnMesh: Number of (b)points on node 0 = 1728
1504
PhiOnMesh: nlist on node 0 = 50292
1518
PhiOnMesh: nlist on node 0 = 50294
1505
1519
1506
1520
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1507
scf: 1 -6851.3353 -6851.3349 -6851.3696 0.01118 -3.0983
1508
scf: 2 -6851.3380 -6851.3301 -6851.3647 0.00885 -3.0744
1509
scf: 3 -6851.3330 -6851.3334 -6851.3680 0.00223 -3.0846
1510
scf: 4 -6851.3330 -6851.3329 -6851.3675 0.00077 -3.0884
1521
scf: 1 -6851.3277 -6851.3274 -6851.3621 0.01127 -3.0994
1522
scf: 2 -6851.3302 -6851.3226 -6851.3573 0.00920 -3.0728
1523
scf: 3 -6851.3255 -6851.3258 -6851.3605 0.00221 -3.0851
1524
scf: 4 -6851.3255 -6851.3254 -6851.3600 0.00076 -3.0888
1511
1525
1512
1526
SCF Convergence by dMax criterion
1513
max |DM_out - DM_in|: 0.00077362
1527
max |DM_out - DM_in|: 0.00075576
1514
1528
SCF cycle converged after 4 iterations
1515
1529
1516
1530
Using DM_out to compute the final energy and forces
1517
1531
1518
siesta: E_KS(eV) = -6851.3329
1532
siesta: E_KS(eV) = -6851.3254
1519
1533
1520
1534
siesta: Atomic forces (eV/Ang):
1521
1535
----------------------------------------
1522
Tot 0.000000 -0.000000 0.000000
1523
----------------------------------------
1524
Max 0.050160
1525
Res 0.025140 sqrt( Sum f_i^2 / 3N )
1526
----------------------------------------
1527
Max 0.050160 constrained
1528
1529
Stress-tensor-Voigt (kbar): -70.16 -70.16 -70.16 -2.63 -2.63 -2.63
1530
(Free)E + p*V (eV/cell) -6795.2833
1531
Target enthalpy (eV/cell) -6851.3675
1532
1533
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0093
1536
Tot 0.000000 0.000000 -0.000000
1537
----------------------------------------
1538
Max 0.049704
1539
Res 0.025115 sqrt( Sum f_i^2 / 3N )
1540
----------------------------------------
1541
Max 0.049704 constrained
1542
1543
Stress-tensor-Voigt (kbar): -70.21 -70.21 -70.21 -2.63 -2.63 -2.63
1544
(Free)E + p*V (eV/cell) -6795.2324
1545
Target enthalpy (eV/cell) -6851.3600
1546
1547
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0094
1534
1548
1535
1549
====================================
1536
1550
Begin CG opt. move = 12
1544
1558
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1545
1559
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1546
1560
outcell: Cell volume (Ang**3) : 1280.8241
1547
Folding of H and S is implicitly performed
1561
Gamma-point calculation with multiply-connected orbital pairs
1562
Folding of H and S implicitly performed
1548
1563
New_DM. Step: 13
1549
1564
Re-using DM from previous geometry...
1550
1565
Re-using DM without extrapolation (not allowed)
1587
1602
PhiOnMesh: nlist on node 0 = 50265
1588
1603
1589
1604
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1590
scf: 1 -6851.3358 -6851.3513 -6851.3859 0.00480 -3.0621
1591
scf: 2 -6851.3387 -6851.3318 -6851.3665 0.01146 -3.1304
1592
scf: 3 -6851.3342 -6851.3415 -6851.3761 0.00171 -3.0812
1593
scf: 4 -6851.3342 -6851.3353 -6851.3699 0.00091 -3.0864
1605
scf: 1 -6851.3283 -6851.3442 -6851.3788 0.00484 -3.0620
1606
scf: 2 -6851.3313 -6851.3242 -6851.3588 0.01173 -3.1317
1607
scf: 3 -6851.3267 -6851.3341 -6851.3688 0.00177 -3.0816
1608
scf: 4 -6851.3266 -6851.3278 -6851.3624 0.00092 -3.0869
1594
1609
1595
1610
SCF Convergence by dMax criterion
1596
max |DM_out - DM_in|: 0.00091043
1611
max |DM_out - DM_in|: 0.00091779
1597
1612
SCF cycle converged after 4 iterations
1598
1613
1599
1614
Using DM_out to compute the final energy and forces
1600
1615
1601
siesta: E_KS(eV) = -6851.3341
1616
siesta: E_KS(eV) = -6851.3265
1602
1617
1603
1618
siesta: Atomic forces (eV/Ang):
1604
1619
----------------------------------------
1605
Tot -0.000000 0.000000 0.000000
1606
----------------------------------------
1607
Max 0.077611
1608
Res 0.029315 sqrt( Sum f_i^2 / 3N )
1609
----------------------------------------
1610
Max 0.077611 constrained
1620
Tot -0.000000 0.000000 -0.000000
1621
----------------------------------------
1622
Max 0.078611
1623
Res 0.029294 sqrt( Sum f_i^2 / 3N )
1624
----------------------------------------
1625
Max 0.078611 constrained
1611
1626
1612
Stress-tensor-Voigt (kbar): -69.85 -69.85 -69.85 -2.85 -2.85 -2.85
1613
(Free)E + p*V (eV/cell) -6795.5256
1614
Target enthalpy (eV/cell) -6851.3688
1627
Stress-tensor-Voigt (kbar): -69.85 -69.85 -69.85 -2.88 -2.88 -2.88
1628
(Free)E + p*V (eV/cell) -6795.5179
1629
Target enthalpy (eV/cell) -6851.3612
1615
1630
1616
1631
====================================
1617
1632
Begin CG opt. move = 13
1625
1640
outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
1626
1641
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1627
1642
outcell: Cell volume (Ang**3) : 1280.8241
1628
Folding of H and S is implicitly performed
1643
Gamma-point calculation with multiply-connected orbital pairs
1644
Folding of H and S implicitly performed
1629
1645
New_DM. Step: 14
1630
1646
Re-using DM from previous geometry...
1631
1647
Re-using DM without extrapolation (not allowed)
1665
1681
Setting up quadratic distribution...
1666
1682
ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184
1667
1683
PhiOnMesh: Number of (b)points on node 0 = 1728
1668
PhiOnMesh: nlist on node 0 = 50265
1684
PhiOnMesh: nlist on node 0 = 50263
1669
1685
1670
1686
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1671
scf: 1 -6851.3368 -6851.3289 -6851.3635 0.00202 -3.0811
1672
scf: 2 -6851.3411 -6851.3348 -6851.3694 0.00363 -3.1105
1673
scf: 3 -6851.3362 -6851.3320 -6851.3666 0.00091 -3.0849
1687
scf: 1 -6851.3293 -6851.3211 -6851.3558 0.00209 -3.0817
1688
scf: 2 -6851.3337 -6851.3272 -6851.3619 0.00358 -3.1108
1689
scf: 3 -6851.3287 -6851.3244 -6851.3590 0.00095 -3.0853
1674
1690
1675
1691
SCF Convergence by dMax criterion
1676
max |DM_out - DM_in|: 0.00091429
1692
max |DM_out - DM_in|: 0.00094907
1677
1693
SCF cycle converged after 3 iterations
1678
1694
1679
1695
Using DM_out to compute the final energy and forces
1680
1696
1681
siesta: E_KS(eV) = -6851.3362
1697
siesta: E_KS(eV) = -6851.3287
1682
1698
1683
1699
siesta: Atomic forces (eV/Ang):
1684
1700
----------------------------------------
1685
Tot 0.000000 0.000000 0.000000
1686
----------------------------------------
1687
Max 0.031667
1688
Res 0.013985 sqrt( Sum f_i^2 / 3N )
1689
----------------------------------------
1690
Max 0.031667 constrained
1701
Tot -0.000000 0.000000 0.000000
1702
----------------------------------------
1703
Max 0.029215
1704
Res 0.013579 sqrt( Sum f_i^2 / 3N )
1705
----------------------------------------
1706
Max 0.029215 constrained
1691
1707
1692
Stress-tensor-Voigt (kbar): -69.74 -69.74 -69.74 -2.79 -2.79 -2.79
1693
(Free)E + p*V (eV/cell) -6795.6231
1694
Target enthalpy (eV/cell) -6851.3709
1708
Stress-tensor-Voigt (kbar): -69.87 -69.87 -69.87 -2.82 -2.82 -2.82
1709
(Free)E + p*V (eV/cell) -6795.5094
1710
Target enthalpy (eV/cell) -6851.3634
1695
1711
1696
1712
outcoor: Relaxed atomic coordinates (scaled):
1697
-0.00033148 -0.00033148 -0.00033148 1 1 Si
1698
0.25033148 0.25033148 0.25033148 1 2 Si
1699
0.00023647 0.50093365 0.50093365 1 3 Si
1700
0.25173232 0.75039469 0.75039469 1 4 Si
1701
0.50093365 0.00023647 0.50093365 1 5 Si
1702
0.75039469 0.25173232 0.75039469 1 6 Si
1703
0.50093365 0.50093365 0.00023647 1 7 Si
1704
0.75039469 0.75039469 0.25173232 1 8 Si
1705
1.00040513 0.00146846 0.00146846 1 9 Si
1706
1.24959487 0.24853154 0.24853154 1 10 Si
1707
1.00024037 0.49633122 0.49633122 1 11 Si
1708
1.25581171 0.74030546 0.74030546 1 12 Si
1709
1.50001276 0.00095584 0.49881061 1 13 Si
1710
1.75118939 0.24904416 0.74998724 1 14 Si
1711
1.50001276 0.49881061 0.00095584 1 15 Si
1712
1.75118939 0.74998724 0.24904416 1 16 Si
1713
0.00146846 1.00040513 0.00146846 1 17 Si
1714
0.24853154 1.24959487 0.24853154 1 18 Si
1715
0.00095584 1.50001276 0.49881061 1 19 Si
1716
0.24904416 1.75118939 0.74998724 1 20 Si
1717
0.49633122 1.00024037 0.49633122 1 21 Si
1718
0.74030546 1.25581171 0.74030546 1 22 Si
1719
0.49881061 1.50001276 0.00095584 1 23 Si
1720
0.74998724 1.75118939 0.24904416 1 24 Si
1721
0.00146846 0.00146846 1.00040513 1 25 Si
1722
0.24853154 0.24853154 1.24959487 1 26 Si
1723
0.00095584 0.49881061 1.50001276 1 27 Si
1724
0.24904416 0.74998724 1.75118939 1 28 Si
1725
0.49881061 0.00095584 1.50001276 1 29 Si
1726
0.74998724 0.24904416 1.75118939 1 30 Si
1727
0.49633122 0.49633122 1.00024037 1 31 Si
1728
0.74030546 0.74030546 1.25581171 1 32 Si
1729
0.99970216 0.99970216 0.00132715 1 33 Si
1730
1.25029784 1.25029784 0.24867285 1 34 Si
1731
1.00152234 1.50115368 0.49776589 1 35 Si
1732
1.24847766 1.75223411 0.74884632 1 36 Si
1733
1.50115368 1.00152234 0.49776589 1 37 Si
1734
1.75223411 1.24847766 0.74884632 1 38 Si
1735
1.49960531 1.49960531 -0.00173232 1 39 Si
1736
1.74906635 1.74906635 0.24976353 1 40 Si
1737
0.99970216 0.00132715 0.99970216 1 41 Si
1738
1.25029784 0.24867285 1.25029784 1 42 Si
1739
1.00152234 0.49776589 1.50115368 1 43 Si
1740
1.24847766 0.74884632 1.75223411 1 44 Si
1741
1.49960531 -0.00173232 1.49960531 1 45 Si
1742
1.74906635 0.24976353 1.74906635 1 46 Si
1743
1.50115368 0.49776589 1.00152234 1 47 Si
1744
1.75223411 0.74884632 1.24847766 1 48 Si
1745
0.00132715 0.99970216 0.99970216 1 49 Si
1746
0.24867285 1.25029784 1.25029784 1 50 Si
1747
-0.00173232 1.49960531 1.49960531 1 51 Si
1748
0.24976353 1.74906635 1.74906635 1 52 Si
1749
0.49776589 1.00152234 1.50115368 1 53 Si
1750
0.74884632 1.24847766 1.75223411 1 54 Si
1751
0.49776589 1.50115368 1.00152234 1 55 Si
1752
0.74884632 1.75223411 1.24847766 1 56 Si
1753
0.95148152 0.95148152 0.95148152 1 57 Si
1754
1.29851848 1.29851848 1.29851848 1 58 Si
1755
0.99418829 1.50969454 1.50969454 1 59 Si
1756
1.24975963 1.75366878 1.75366878 1 60 Si
1757
1.50969454 0.99418829 1.50969454 1 61 Si
1758
1.75366878 1.24975963 1.75366878 1 62 Si
1759
1.50969454 1.50969454 0.99418829 1 63 Si
1760
1.75366878 1.75366878 1.24975963 1 64 Si
1713
-0.00033220 -0.00033220 -0.00033220 1 1 Si
1714
0.25033220 0.25033220 0.25033220 1 2 Si
1715
0.00024225 0.50093727 0.50093727 1 3 Si
1716
0.25174770 0.75039810 0.75039810 1 4 Si
1717
0.50093727 0.00024225 0.50093727 1 5 Si
1718
0.75039810 0.25174770 0.75039810 1 6 Si
1719
0.50093727 0.50093727 0.00024225 1 7 Si
1720
0.75039810 0.75039810 0.25174770 1 8 Si
1721
1.00041335 0.00147404 0.00147404 1 9 Si
1722
1.24958665 0.24852596 0.24852596 1 10 Si
1723
1.00026011 0.49632913 0.49632913 1 11 Si
1724
1.25578284 0.74031952 0.74031952 1 12 Si
1725
1.50000732 0.00095796 0.49880410 1 13 Si
1726
1.75119590 0.24904204 0.74999268 1 14 Si
1727
1.50000732 0.49880410 0.00095796 1 15 Si
1728
1.75119590 0.74999268 0.24904204 1 16 Si
1729
0.00147404 1.00041335 0.00147404 1 17 Si
1730
0.24852596 1.24958665 0.24852596 1 18 Si
1731
0.00095796 1.50000732 0.49880410 1 19 Si
1732
0.24904204 1.75119590 0.74999268 1 20 Si
1733
0.49632913 1.00026011 0.49632913 1 21 Si
1734
0.74031952 1.25578284 0.74031952 1 22 Si
1735
0.49880410 1.50000732 0.00095796 1 23 Si
1736
0.74999268 1.75119590 0.24904204 1 24 Si
1737
0.00147404 0.00147404 1.00041335 1 25 Si
1738
0.24852596 0.24852596 1.24958665 1 26 Si
1739
0.00095796 0.49880410 1.50000732 1 27 Si
1740
0.24904204 0.74999268 1.75119590 1 28 Si
1741
0.49880410 0.00095796 1.50000732 1 29 Si
1742
0.74999268 0.24904204 1.75119590 1 30 Si
1743
0.49632913 0.49632913 1.00026011 1 31 Si
1744
0.74031952 0.74031952 1.25578284 1 32 Si
1745
0.99970215 0.99970215 0.00132830 1 33 Si
1746
1.25029785 1.25029785 0.24867170 1 34 Si
1747
1.00152359 1.50115260 0.49776550 1 35 Si
1748
1.24847641 1.75223450 0.74884740 1 36 Si
1749
1.50115260 1.00152359 0.49776550 1 37 Si
1750
1.75223450 1.24847641 0.74884740 1 38 Si
1751
1.49960190 1.49960190 -0.00174770 1 39 Si
1752
1.74906273 1.74906273 0.24975775 1 40 Si
1753
0.99970215 0.00132830 0.99970215 1 41 Si
1754
1.25029785 0.24867170 1.25029785 1 42 Si
1755
1.00152359 0.49776550 1.50115260 1 43 Si
1756
1.24847641 0.74884740 1.75223450 1 44 Si
1757
1.49960190 -0.00174770 1.49960190 1 45 Si
1758
1.74906273 0.24975775 1.74906273 1 46 Si
1759
1.50115260 0.49776550 1.00152359 1 47 Si
1760
1.75223450 0.74884740 1.24847641 1 48 Si
1761
0.00132830 0.99970215 0.99970215 1 49 Si
1762
0.24867170 1.25029785 1.25029785 1 50 Si
1763
-0.00174770 1.49960190 1.49960190 1 51 Si
1764
0.24975775 1.74906273 1.74906273 1 52 Si
1765
0.49776550 1.00152359 1.50115260 1 53 Si
1766
0.74884740 1.24847641 1.75223450 1 54 Si
1767
0.49776550 1.50115260 1.00152359 1 55 Si
1768
0.74884740 1.75223450 1.24847641 1 56 Si
1769
0.95150227 0.95150227 0.95150227 1 57 Si
1770
1.29849773 1.29849773 1.29849773 1 58 Si
1771
0.99421716 1.50968048 1.50968048 1 59 Si
1772
1.24973989 1.75367087 1.75367087 1 60 Si
1773
1.50968048 0.99421716 1.50968048 1 61 Si
1774
1.75367087 1.24973989 1.75367087 1 62 Si
1775
1.50968048 1.50968048 0.99421716 1 63 Si
1776
1.75367087 1.75367087 1.24973989 1 64 Si
1761
1777
1.12500000 1.12500000 1.12500000 2 65 H
1762
1778
1763
1779
siesta: Program's energy decomposition (eV):
1764
siesta: Ebs = -2384.370708
1780
siesta: Ebs = -2384.371113
1765
1781
siesta: Eions = 12205.375277
1766
siesta: Ena = 3675.792764
1767
siesta: Ekin = 2573.415956
1768
siesta: Enl = 951.656288
1769
siesta: DEna = 213.823971
1770
siesta: DUscf = 5.345464
1782
siesta: Ena = 3675.797473
1783
siesta: Ekin = 2573.419912
1784
siesta: Enl = 951.658717
1785
siesta: DEna = 213.822273
1786
siesta: DUscf = 5.345390
1771
1787
siesta: DUext = 0.000000
1772
siesta: Exc = -2065.995383
1788
siesta: Exc = -2065.997203
1773
1789
siesta: eta*DQ = 0.000000
1774
1790
siesta: Emadel = 0.000000
1775
1791
siesta: Emeta = 0.000000
1776
1792
siesta: Emolmec = 0.000000
1777
1793
siesta: Ekinion = 0.000000
1778
siesta: Eharris = -6851.336240
1779
siesta: Etot = -6851.336217
1780
siesta: FreeEng = -6851.370875
1794
siesta: Eharris = -6851.328740
1795
siesta: Etot = -6851.328716
1796
siesta: FreeEng = -6851.363373
1781
1797
1782
1798
siesta: Final energy (eV):
1783
siesta: Band Struct. = -2384.370708
1784
siesta: Kinetic = 2573.415956
1785
siesta: Hartree = 405.712547
1799
siesta: Band Struct. = -2384.371113
1800
siesta: Kinetic = 2573.419912
1801
siesta: Hartree = 405.714812
1786
1802
siesta: Ext. field = 0.000000
1787
siesta: Exch.-corr. = -2065.995383
1788
siesta: Ion-electron = -3075.608560
1789
siesta: Ion-ion = -4688.860778
1803
siesta: Exch.-corr. = -2065.997203
1804
siesta: Ion-electron = -3075.615187
1805
siesta: Ion-ion = -4688.851049
1790
1806
siesta: Ekinion = 0.000000
1791
siesta: Total = -6851.336217
1807
siesta: Total = -6851.328716
1792
1808
1793
1809
siesta: Stress tensor (static) (eV/Ang**3):
1794
siesta: -0.043525 -0.001738 -0.001738
1795
siesta: -0.001738 -0.043525 -0.001738
1796
siesta: -0.001738 -0.001738 -0.043525
1810
siesta: -0.043608 -0.001760 -0.001760
1811
siesta: -0.001760 -0.043608 -0.001760
1812
siesta: -0.001760 -0.001760 -0.043608
1797
1813
1798
1814
siesta: Cell volume = 1280.824056 Ang**3
1799
1815
1800
1816
siesta: Pressure (static):
1801
1817
siesta: Solid Molecule Units
1802
siesta: 0.00047404 0.00047090 Ry/Bohr**3
1803
siesta: 0.04352492 0.04323641 eV/Ang**3
1804
siesta: 69.73536034 69.27310841 kBar
1805
(Free)E+ p_basis*V_orbitals = -6834.168576
1806
(Free)Eharris+ p_basis*V_orbitals = -6834.168599
1807
>> End of run: 2-JUL-2017 11:55:58
1818
siesta: 0.00047495 0.00047171 Ry/Bohr**3
1819
siesta: 0.04360787 0.04331060 eV/Ang**3
1820
siesta: 69.86826249 69.39198706 kBar
1821
(Free)E+ p_basis*V_orbitals = -6834.161075
1822
(Free)Eharris+ p_basis*V_orbitals = -6834.161098
1823
>> End of run: 10-JUN-2018 22:04:56
1808
1824
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1