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
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* Running on 8 nodes in parallel
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>> Start of run: 3-JUL-2017 9:18:38
10
>> Start of run: 10-JUN-2018 21:46:42
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12
***********************
12
13
* WELCOME TO SIESTA *
527
530
siesta: Emeta = 0.000000
528
531
siesta: Emolmec = 0.000000
529
532
siesta: Ekinion = 0.000000
530
siesta: Eharris = -468.221781
531
siesta: Etot = -462.022368
532
siesta: FreeEng = -462.022368
533
siesta: Eharris = -468.219375
534
siesta: Etot = -462.019482
535
siesta: FreeEng = -462.019482
534
537
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
535
scf: 1 -468.2218 -462.0224 -462.0224 0.97115 -5.6196
536
timer: Routine,Calls,Time,% = IterSCF 1 0.204 12.95
537
scf: 2 -471.1806 -463.3800 -463.3800 2.50713 -0.0334
538
scf: 3 -466.4082 -463.4343 -463.4343 0.77787 -3.1520
539
scf: 4 -466.2307 -465.5479 -465.5479 0.70360 -1.4088
540
scf: 5 -466.1670 -467.4293 -467.4293 0.15135 -1.3993
541
scf: 6 -466.1678 -467.0020 -467.0020 0.07961 -1.6756
542
scf: 7 -466.1664 -466.6722 -466.6722 0.05997 -1.6837
543
scf: 8 -466.1645 -466.0383 -466.0383 0.01001 -1.5947
544
scf: 9 -466.1641 -466.1405 -466.1405 0.00413 -1.5841
545
scf: 10 -466.1641 -466.1738 -466.1738 0.00379 -1.5909
546
scf: 11 -466.1641 -466.1746 -466.1746 0.00253 -1.5916
547
scf: 12 -466.1641 -466.1615 -466.1615 0.00058 -1.5901
548
scf: 13 -466.1641 -466.1613 -466.1613 0.00047 -1.5898
549
scf: 14 -466.1641 -466.1645 -466.1645 0.00024 -1.5889
550
scf: 15 -466.1641 -466.1639 -466.1639 0.00023 -1.5888
551
scf: 16 -466.1641 -466.1632 -466.1632 0.00009 -1.5884
538
scf: 1 -468.2194 -462.0195 -462.0195 0.97113 -5.6200
539
timer: Routine,Calls,Time,% = IterSCF 1 0.131 8.88
540
scf: 2 -471.1783 -463.3773 -463.3773 2.50726 -0.0334
541
scf: 3 -466.4057 -463.4316 -463.4316 0.77787 -3.1522
542
scf: 4 -466.2281 -465.5453 -465.5453 0.70355 -1.4088
543
scf: 5 -466.1645 -467.4262 -467.4262 0.15133 -1.3994
544
scf: 6 -466.1652 -466.9990 -466.9990 0.07957 -1.6757
545
scf: 7 -466.1638 -466.6695 -466.6695 0.05995 -1.6838
546
scf: 8 -466.1619 -466.0359 -466.0359 0.01000 -1.5949
547
scf: 9 -466.1616 -466.1379 -466.1379 0.00413 -1.5843
548
scf: 10 -466.1615 -466.1713 -466.1713 0.00379 -1.5911
549
scf: 11 -466.1615 -466.1721 -466.1721 0.00253 -1.5917
550
scf: 12 -466.1615 -466.1590 -466.1590 0.00058 -1.5902
551
scf: 13 -466.1615 -466.1587 -466.1587 0.00047 -1.5899
552
scf: 14 -466.1615 -466.1620 -466.1620 0.00024 -1.5890
553
scf: 15 -466.1615 -466.1614 -466.1614 0.00023 -1.5889
554
scf: 16 -466.1615 -466.1606 -466.1606 0.00009 -1.5885
553
556
SCF Convergence by dMax criterion
554
max |DM_out - DM_in|: 0.00008571
557
max |DM_out - DM_in|: 0.00008578
555
558
SCF cycle converged after 16 iterations
557
560
Using DM_out to compute the final energy and forces
559
siesta: E_KS(eV) = -466.1641
562
siesta: E_KS(eV) = -466.1615
561
siesta: E_KS - E_eggbox = -466.1641
564
siesta: E_KS - E_eggbox = -466.1615
563
566
siesta: Atomic forces (eV/Ang):
564
1 0.835279 0.000000 0.000000
565
2 -0.412510 -1.259506 -0.000000
566
3 -0.412510 1.259506 -0.000000
567
----------------------------------------
568
Tot 0.010258 -0.000000 0.000000
569
----------------------------------------
571
Res 0.684002 sqrt( Sum f_i^2 / 3N )
572
----------------------------------------
573
Max 1.259506 constrained
567
1 0.825554 0.000000 0.000000
568
2 -0.407652 -1.267533 -0.000000
569
3 -0.407652 1.267533 -0.000000
570
----------------------------------------
571
Tot 0.010250 -0.000000 -0.000000
572
----------------------------------------
574
Res 0.685337 sqrt( Sum f_i^2 / 3N )
575
----------------------------------------
576
Max 1.267533 constrained
575
Stress-tensor-Voigt (kbar): -1.19 6.74 0.00 -0.00 -0.00 -0.00
576
(Free)E + p*V (eV/cell) -466.7554
577
Target enthalpy (eV/cell) -466.1641
578
Stress-tensor-Voigt (kbar): -1.17 6.78 0.00 -0.00 -0.00 -0.00
579
(Free)E + p*V (eV/cell) -466.7591
580
Target enthalpy (eV/cell) -466.1615
579
582
mulliken: Atomic and Orbital Populations:
598
601
1 1 -24.36 -13.29 -8.17 -6.75 0.42 2.95 13.91 15.40 15.95 15.95
599
602
21.56 21.75 23.06 23.71 25.70 40.70 42.66 50.03 51.26 53.89
601
siesta: Fermi energy = -1.588367 eV
604
siesta: Fermi energy = -1.588511 eV
603
606
siesta: Program's energy decomposition (eV):
604
siesta: Ebs = -105.137735
607
siesta: Ebs = -105.136667
605
608
siesta: Eions = 825.824713
606
siesta: Ena = 193.275340
607
siesta: Ekin = 345.658447
608
siesta: Enl = -57.212821
609
siesta: DEna = -11.628901
610
siesta: DUscf = 1.558302
609
siesta: Ena = 193.278637
610
siesta: Ekin = 345.659416
611
siesta: Enl = -57.214387
612
siesta: DEna = -11.628907
613
siesta: DUscf = 1.558462
611
614
siesta: DUext = 0.000000
612
siesta: Exc = -111.989748
615
siesta: Exc = -111.990035
613
616
siesta: eta*DQ = 0.000000
614
617
siesta: Emadel = 0.000000
615
618
siesta: Emeta = 0.000000
616
619
siesta: Emolmec = 0.000000
617
620
siesta: Ekinion = 0.000000
618
siesta: Eharris = -466.164094
619
siesta: Etot = -466.164094
620
siesta: FreeEng = -466.164094
621
siesta: Eharris = -466.161528
622
siesta: Etot = -466.161528
623
siesta: FreeEng = -466.161528
622
625
siesta: Final energy (eV):
623
siesta: Band Struct. = -105.137735
624
siesta: Kinetic = 345.658447
625
siesta: Hartree = 417.095167
626
siesta: Band Struct. = -105.136667
627
siesta: Kinetic = 345.659416
628
siesta: Hartree = 417.097051
626
629
siesta: Ext. field = 0.000000
627
siesta: Exch.-corr. = -111.989748
628
siesta: Ion-electron = -1138.939991
629
siesta: Ion-ion = 22.012031
630
siesta: Exch.-corr. = -111.990035
631
siesta: Ion-electron = -1138.943288
632
siesta: Ion-ion = 22.015329
630
633
siesta: Ekinion = 0.000000
631
siesta: Total = -466.164094
634
siesta: Total = -466.161528
633
636
siesta: Atomic forces (eV/Ang):
634
siesta: 1 0.835279 0.000000 0.000000
635
siesta: 2 -0.412510 -1.259506 -0.000000
636
siesta: 3 -0.412510 1.259506 -0.000000
637
siesta: 1 0.825554 0.000000 0.000000
638
siesta: 2 -0.407652 -1.267533 -0.000000
639
siesta: 3 -0.407652 1.267533 -0.000000
637
640
siesta: ----------------------------------------
638
siesta: Tot 0.010258 -0.000000 0.000000
641
siesta: Tot 0.010250 -0.000000 -0.000000
640
643
siesta: Stress tensor (static) (eV/Ang**3):
641
siesta: -0.000742 0.000000 0.000000
642
siesta: -0.000000 0.004206 0.000000
644
siesta: -0.000733 -0.000000 0.000000
645
siesta: -0.000000 0.004233 0.000000
643
646
siesta: -0.000000 -0.000000 0.000001
645
648
siesta: Cell volume = 512.000000 Ang**3
647
650
siesta: Pressure (static):
648
651
siesta: Solid Molecule Units
649
siesta: -0.00001258 -0.00002443 Ry/Bohr**3
650
siesta: -0.00115492 -0.00224265 eV/Ang**3
651
siesta: -1.85040653 -3.59315713 kBar
652
(Free)E+ p_basis*V_orbitals = -464.709581
653
(Free)Eharris+ p_basis*V_orbitals = -464.709581
652
siesta: -0.00001271 -0.00002543 Ry/Bohr**3
653
siesta: -0.00116707 -0.00233508 eV/Ang**3
654
siesta: -1.86986549 -3.74125619 kBar
655
(Free)E+ p_basis*V_orbitals = -464.707015
656
(Free)Eharris+ p_basis*V_orbitals = -464.707015
655
658
siesta: Electric dipole (a.u.) = -0.000000 -0.000000 0.000000
656
659
siesta: Electric dipole (Debye) = -0.000000 -0.000000 0.000000
657
>> End of run: 3-JUL-2017 9:18:43
660
>> End of run: 10-JUN-2018 21:46:45