525
545
outcell: Cell volume (Ang**3) : 93.1663
526
546
<dSpData1D:S at geom step 1
527
547
<sparsity:sparsity for geom step 1
528
nrows_g=34 nrows=9 sparsity=3.1332 nnzs=3622, refcount: 7>
529
<dData1D:(new from dSpData1D) n=3622, refcount: 1>
548
nrows_g=34 nrows=6 sparsity=2.0311 nnzs=2348, refcount: 7>
549
<dData1D:(new from dSpData1D) n=2348, refcount: 1>
532
552
Initializing Density Matrix...
533
554
Attempting to read DM from file... Failed...
534
DM after filling with atomic data:
535
<dSpData2D:(DM initialized from atoms)
555
DM filled with atomic data:
556
<dSpData2D:DM initialized from atoms
536
557
<sparsity:sparsity for geom step 1
537
nrows_g=34 nrows=9 sparsity=3.1332 nnzs=3622, refcount: 8>
538
<dData2D:(DMatomic) n=3622 m=1, refcount: 1>
558
nrows_g=34 nrows=6 sparsity=2.0311 nnzs=2348, refcount: 8>
559
<dData2D:DM n=2348 m=1, refcount: 1>
561
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 89 85
540
562
New grid distribution: 1
546
572
InitMesh: MESH = 32 x 32 x 32 = 32768
547
573
InitMesh: (bp) = 16 x 16 x 16 = 4096
548
574
InitMesh: Mesh cutoff (required, used) = 100.000 112.857 Ry
549
ExtMesh (bp) on 0 = 76 x 68 x 68 = 351424
575
ExtMesh (bp) on 0 = 76 x 68 x 64 = 330752
550
576
New grid distribution: 2
555
585
New grid distribution: 3
560
594
Setting up quadratic distribution...
561
ExtMesh (bp) on 0 = 76 x 68 x 68 = 351424
562
PhiOnMesh: Number of (b)points on node 0 = 1024
563
PhiOnMesh: nlist on node 0 = 22552
564
cdiag-debug: Node=0, lwork= 567>= lworkq= 439, lrwork= 1313>= lrworkq= 1279, liwork= 272>= liworkq= 256
565
cdiag-debug: Node=1, lwork= 549>= lworkq= 439, lrwork= 1205>= lrworkq= 1171, liwork= 272>= liworkq= 256
566
cdiag-debug: Node=2, lwork= 531>= lworkq= 421, lrwork= 1205>= lrworkq= 1171, liwork= 272>= liworkq= 256
567
cdiag-debug: Node=3, lwork= 513>= lworkq= 421, lrwork= 1109>= lrworkq= 1075, liwork= 272>= liworkq= 256
595
ExtMesh (bp) on 0 = 69 x 68 x 68 = 319056
596
PhiOnMesh: Number of (b)points on node 0 = 576
597
PhiOnMesh: nlist on node 0 = 12062
569
599
stepf: Fermi-Dirac step function
571
601
siesta: Program's energy decomposition (eV):
572
siesta: Ebs = -559.112952
602
siesta: Ebs = -555.302338
573
603
siesta: Eions = 5228.674091
574
siesta: Ena = 1092.429444
575
siesta: Ekin = 2369.566739
576
siesta: Enl = -394.288190
604
siesta: Ena = 1092.439512
605
siesta: Ekin = 2375.469655
606
siesta: Enl = -396.901437
577
607
siesta: Eso = 0.000000
578
608
siesta: Eldau = 0.000000
579
siesta: DEna = -90.107585
580
siesta: DUscf = 20.797933
609
siesta: DEna = -92.440295
610
siesta: DUscf = 21.379259
581
611
siesta: DUext = 0.000000
582
siesta: Exc = -719.553007
612
siesta: Enegf = 0.000000
613
siesta: Exc = -720.304640
583
614
siesta: eta*DQ = 0.000000
584
615
siesta: Emadel = 0.000000
585
616
siesta: Emeta = 0.000000
586
617
siesta: Emolmec = 0.000000
587
618
siesta: Ekinion = 0.000000
588
siesta: Eharris = -2906.090607
589
siesta: Etot = -2949.828757
590
siesta: FreeEng = -2949.828757
619
siesta: Eharris = -2904.060833
620
siesta: Etot = -2949.032038
621
siesta: FreeEng = -2949.032038
592
623
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
593
scf: 1 -2906.090607 -2949.828757 -2949.828757 1.752607 -2.749405 4.612780
594
timer: Routine,Calls,Time,% = IterSCF 1 1.296 49.09
595
scf: 2 -2955.534427 -2952.779268 -2952.779268 0.067410 -2.829584 3.515392
596
scf: 3 -2958.965864 -2957.474592 -2957.474592 0.303349 -3.056918 0.886781
597
scf: 4 -2957.507641 -2957.491384 -2957.491384 0.004166 -3.042411 0.811031
598
scf: 5 -2957.645069 -2957.584714 -2957.584714 0.032462 -2.752043 0.042755
599
scf: 6 -2957.584828 -2957.584838 -2957.584838 0.002404 -2.752937 0.022444
600
scf: 7 -2957.585042 -2957.584942 -2957.584942 0.000417 -2.758135 0.017382
601
scf: 8 -2957.585163 -2957.585067 -2957.585067 0.001186 -2.772037 0.001845
602
scf: 9 -2957.585068 -2957.585068 -2957.585068 0.000096 -2.773115 0.000642
624
scf: 1 -2904.060833 -2949.032038 -2949.032038 1.770207 -2.755932 4.650846
625
timer: Routine,Calls,Time,% = IterSCF 1 2.334 73.21
626
scf: 2 -2954.863791 -2952.047144 -2952.047144 0.068557 -2.835283 3.631894
627
scf: 3 -2958.374342 -2956.869230 -2956.869230 0.314305 -3.058408 0.933174
628
scf: 4 -2956.911495 -2956.890824 -2956.890824 0.005372 -3.040063 0.837997
629
scf: 5 -2957.042304 -2956.986026 -2956.986026 0.034035 -2.716522 0.074213
630
scf: 6 -2956.986601 -2956.986666 -2956.986666 0.005009 -2.729518 0.033606
631
scf: 7 -2956.986948 -2956.986817 -2956.986817 0.000608 -2.735082 0.017814
632
scf: 8 -2956.986975 -2956.986902 -2956.986902 0.000539 -2.740496 0.014298
633
scf: 9 -2956.986986 -2956.986947 -2956.986947 0.000464 -2.747364 0.004600
634
scf: 10 -2956.986962 -2956.986955 -2956.986955 0.000226 -2.750445 0.002231
635
scf: 11 -2956.986956 -2956.986956 -2956.986956 0.000031 -2.750490 0.001935
636
scf: 12 -2956.986956 -2956.986956 -2956.986956 0.000027 -2.750384 0.001726
637
scf: 13 -2956.986956 -2956.986956 -2956.986956 0.000025 -2.750354 0.001504
638
scf: 14 -2956.986956 -2956.986956 -2956.986956 0.000022 -2.750297 0.001277
639
scf: 15 -2956.986956 -2956.986956 -2956.986956 0.000018 -2.750245 0.001080
640
scf: 16 -2956.986956 -2956.986956 -2956.986956 0.000014 -2.750208 0.000918
604
642
SCF Convergence by DM+H criterion
605
max |DM_out - DM_in| : 0.0000955597
606
max |H_out - H_in| (eV): 0.0006422270
607
SCF cycle converged after 9 iterations
643
max |DM_out - DM_in| : 0.0000139200
644
max |H_out - H_in| (eV) : 0.0009181542
645
SCF cycle converged after 16 iterations
609
647
Using DM_out to compute the final energy and forces
611
siesta: E_KS(eV) = -2957.5851
613
siesta: E_KS - E_eggbox = -2957.5851
648
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 89 85
650
siesta: E_KS(eV) = -2956.9870
652
siesta: E_KS - E_eggbox = -2956.9870
615
654
siesta: Atomic forces (eV/Ang):
616
1 -0.000000 -0.000000 0.000000
617
2 -0.000000 -0.000000 0.000000
618
3 -0.000000 0.000000 -0.000001
619
4 0.000000 -0.000000 0.000001
620
5 3.198153 -7.153078 -0.000000
621
6 0.000000 4.291488 -6.555747
622
7 -3.198153 2.861589 6.555748
623
8 -3.198153 7.153078 0.000000
624
9 -0.000000 -4.291488 6.555747
625
10 3.198153 -2.861589 -6.555748
626
----------------------------------------
627
Tot -0.000000 0.000000 -0.000000
628
----------------------------------------
630
Res 3.504132 sqrt( Sum f_i^2 / 3N )
631
----------------------------------------
632
Max 7.153078 constrained
655
1 -0.000000 -0.000000 -0.000000
656
2 0.000000 0.000000 0.000000
657
3 -0.107993 0.096630 0.221367
658
4 0.107993 -0.096630 -0.221367
659
5 3.416356 -7.413754 0.273948
660
6 -0.254889 4.584988 -6.754488
661
7 -3.024874 2.706545 6.200549
662
8 -3.416356 7.413754 -0.273948
663
9 0.254889 -4.584988 6.754488
664
10 3.024874 -2.706545 -6.200549
665
----------------------------------------
666
Tot 0.000000 0.000000 0.000000
667
----------------------------------------
669
Res 3.544127 sqrt( Sum f_i^2 / 3N )
670
----------------------------------------
671
Max 7.413754 constrained
634
Stress-tensor-Voigt (kbar): 89.90 -224.92 -269.87 175.92 51.49 115.16
635
(Free)E + p*V (eV/cell) -2949.7370
636
Target enthalpy (eV/cell) -2957.5851
673
Stress-tensor-Voigt (kbar): 92.57 -241.44 -275.33 197.37 73.89 101.82
674
(Free)E + p*V (eV/cell) -2948.7647
675
Target enthalpy (eV/cell) -2956.9870
638
677
siesta: Stress tensor (static) (eV/Ang**3):
639
0.056110 0.109802 0.071878
640
0.109802 -0.140384 0.032137
641
0.071878 0.032137 -0.168439
678
0.057776 0.123187 0.063549
679
0.123187 -0.150695 0.046120
680
0.063549 0.046120 -0.171843
643
siesta: Pressure (static): 134.96497533 kBar
682
siesta: Pressure (static): 141.39999875 kBar
645
684
siesta: Stress tensor (total) (eV/Ang**3):
646
0.056110 0.109802 0.071878
647
0.109802 -0.140384 0.032137
648
0.071878 0.032137 -0.168439
685
0.057776 0.123187 0.063549
686
0.123187 -0.150695 0.046120
687
0.063549 0.046120 -0.171843
650
siesta: Pressure (total): 134.96497533 kBar
689
siesta: Pressure (total): 141.39999875 kBar
652
691
siesta: Temp_ion = 0.000 K
680
719
outcell: Cell volume (Ang**3) : 93.1663
681
720
<dSpData1D:S at geom step 2
682
721
<sparsity:sparsity for geom step 2
683
nrows_g=34 nrows=9 sparsity=3.1332 nnzs=3622, refcount: 7>
684
<dData1D:(new from dSpData1D) n=3622, refcount: 1>
687
Initializing Density Matrix...
688
Attempting to read DM from file... Succeeded!
689
DM after reading file:
690
<dSpData2D:IO-DM: mgco3.DM
691
<sparsity:IO-DM: mgco3.DM
692
nrows_g=34 nrows=9 sparsity=3.1332 nnzs=3622, refcount: 1>
693
<dData2D:(new from dSpData2D) n=3622 m=1, refcount: 1>
722
nrows_g=34 nrows=6 sparsity=2.0311 nnzs=2348, refcount: 7>
723
<dData1D:(new from dSpData1D) n=2348, refcount: 1>
726
Re-using DM from previous geometries...
727
Number of DMs in history: 1
728
DM extrapolation coefficients:
730
New DM after history re-use:
731
<dSpData2D:SpM extrapolated using coords
732
<sparsity:sparsity for geom step 2
733
nrows_g=34 nrows=6 sparsity=2.0311 nnzs=2348, refcount: 9>
734
<dData2D:(temp array for extrapolation) n=2348 m=1, refcount: 1>
736
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 89 85
695
737
New grid distribution: 1
701
747
InitMesh: MESH = 32 x 32 x 32 = 32768
702
748
InitMesh: (bp) = 16 x 16 x 16 = 4096
703
749
InitMesh: Mesh cutoff (required, used) = 100.000 112.857 Ry
704
ExtMesh (bp) on 0 = 76 x 68 x 68 = 351424
750
ExtMesh (bp) on 0 = 76 x 68 x 64 = 330752
705
751
New grid distribution: 2
710
760
New grid distribution: 3
715
769
Setting up quadratic distribution...
716
ExtMesh (bp) on 0 = 76 x 68 x 68 = 351424
717
PhiOnMesh: Number of (b)points on node 0 = 1024
718
PhiOnMesh: nlist on node 0 = 22553
770
ExtMesh (bp) on 0 = 69 x 68 x 68 = 319056
771
PhiOnMesh: Number of (b)points on node 0 = 576
772
PhiOnMesh: nlist on node 0 = 12059
720
774
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
721
scf: 1 -2957.875789 -2957.693583 -2957.693583 0.005665 -2.825190 0.042052
722
scf: 2 -2957.693813 -2957.693702 -2957.693702 0.000523 -2.823412 0.033114
723
scf: 3 -2957.694000 -2957.693925 -2957.693925 0.001766 -2.817042 0.003031
724
scf: 4 -2957.693924 -2957.693925 -2957.693925 0.000090 -2.816368 0.002860
725
scf: 5 -2957.693926 -2957.693925 -2957.693925 0.000027 -2.816041 0.002301
726
scf: 6 -2957.693927 -2957.693926 -2957.693926 0.000030 -2.815695 0.001695
727
scf: 7 -2957.693927 -2957.693926 -2957.693926 0.000023 -2.815365 0.001190
728
scf: 8 -2957.693927 -2957.693927 -2957.693927 0.000024 -2.815164 0.000768
775
scf: 1 -2952.588879 -2952.400997 -2952.400997 0.005785 -2.799584 7.867198
776
scf: 2 -2763.490417 -2894.126494 -2894.127673 1.278507 -0.726527 39.301227
777
scf: 3 -2952.438256 -2955.075171 -2955.075171 1.185203 -2.800957 3.967656
778
scf: 4 -2953.046564 -2954.761588 -2954.761588 0.113781 -2.751798 6.400260
779
scf: 5 -2958.196949 -2957.071694 -2957.071694 0.247216 -2.794339 0.564442
780
scf: 6 -2957.043138 -2957.058145 -2957.058145 0.007703 -2.794981 0.754476
781
scf: 7 -2957.083887 -2957.071286 -2957.071286 0.004827 -2.794433 0.642649
782
scf: 8 -2957.113832 -2957.096742 -2957.096742 0.020622 -2.789482 0.157270
783
scf: 9 -2957.098870 -2957.098027 -2957.098027 0.005216 -2.788742 0.046442
784
scf: 10 -2957.098503 -2957.098295 -2957.098295 0.001229 -2.788415 0.028251
785
scf: 11 -2957.098425 -2957.098362 -2957.098362 0.000536 -2.788326 0.019752
786
scf: 12 -2957.098451 -2957.098407 -2957.098407 0.000683 -2.788433 0.011509
787
scf: 13 -2957.098421 -2957.098415 -2957.098415 0.000281 -2.788685 0.007520
788
scf: 14 -2957.098418 -2957.098417 -2957.098417 0.000109 -2.789119 0.004310
789
scf: 15 -2957.098418 -2957.098417 -2957.098417 0.000075 -2.789445 0.001779
790
scf: 16 -2957.098418 -2957.098417 -2957.098417 0.000024 -2.789523 0.001206
791
scf: 17 -2957.098418 -2957.098418 -2957.098418 0.000013 -2.789542 0.000922
730
793
SCF Convergence by DM+H criterion
731
max |DM_out - DM_in| : 0.0000244517
732
max |H_out - H_in| (eV): 0.0007677386
733
SCF cycle converged after 8 iterations
794
max |DM_out - DM_in| : 0.0000129255
795
max |H_out - H_in| (eV) : 0.0009218470
796
SCF cycle converged after 17 iterations
735
798
Using DM_out to compute the final energy and forces
799
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 89 85
737
siesta: E_KS(eV) = -2957.6939
801
siesta: E_KS(eV) = -2957.0984
739
803
siesta: Atomic forces (eV/Ang):
740
1 -0.000000 -0.000000 0.000000
741
2 -0.000000 0.000000 0.000000
742
3 -0.000000 0.000000 -0.000001
743
4 0.000000 -0.000000 0.000001
744
5 3.117205 -6.972026 -0.000000
745
6 0.000000 4.182866 -6.389815
746
7 -3.117205 2.789159 6.389816
747
8 -3.117205 6.972026 0.000000
748
9 -0.000000 -4.182866 6.389815
749
10 3.117205 -2.789159 -6.389816
750
----------------------------------------
751
Tot -0.000000 0.000000 -0.000000
752
----------------------------------------
754
Res 3.415439 sqrt( Sum f_i^2 / 3N )
755
----------------------------------------
756
Max 6.972026 constrained
804
1 0.000094 0.000030 -0.000058
805
2 -0.000171 0.000036 -0.000030
806
3 -0.096414 0.086283 0.198354
807
4 0.096763 -0.085806 -0.198874
808
5 3.332708 -7.231119 0.273476
809
6 -0.253298 4.475773 -6.586521
810
7 -2.954750 2.643864 6.056762
811
8 -3.332910 7.231072 -0.273366
812
9 0.253374 -4.476393 6.586640
813
10 2.954603 -2.643739 -6.056386
814
----------------------------------------
815
Tot -0.000002 0.000001 -0.000004
816
----------------------------------------
818
Res 3.458436 sqrt( Sum f_i^2 / 3N )
819
----------------------------------------
820
Max 7.231119 constrained
758
Stress-tensor-Voigt (kbar): 91.17 -217.23 -261.27 172.34 50.44 112.81
759
(Free)E + p*V (eV/cell) -2950.1863
760
Target enthalpy (eV/cell) -2957.6939
822
Stress-tensor-Voigt (kbar): 93.76 -233.82 -267.25 193.91 72.62 99.74
823
(Free)E + p*V (eV/cell) -2949.2035
824
Target enthalpy (eV/cell) -2957.0984
762
826
siesta: Stress tensor (static) (eV/Ang**3):
763
0.056902 0.107563 0.070412
764
0.107563 -0.135584 0.031481
765
0.070412 0.031481 -0.163068
827
0.058522 0.121027 0.062253
828
0.121026 -0.145939 0.045321
829
0.062255 0.045323 -0.166804
767
siesta: Pressure (static): 129.11029947 kBar
831
siesta: Pressure (static): 135.77008966 kBar
769
833
siesta: Stress tensor (total) (eV/Ang**3):
770
0.056902 0.107563 0.070412
771
0.107563 -0.135584 0.031481
772
0.070412 0.031481 -0.163068
774
siesta: Pressure (total): 129.11029947 kBar
776
siesta: Temp_ion = 92.406 K
834
0.058522 0.121027 0.062253
835
0.121026 -0.145939 0.045321
836
0.062255 0.045323 -0.166804
838
siesta: Pressure (total): 135.77008966 kBar
840
siesta: Temp_ion = 94.647 K
777
841
siesta: PDOS info:
778
842
siesta: e1, e2, sigma, nhist: -30.00 eV 15.00 eV 0.20 eV 500
780
844
siesta: Program's energy decomposition (eV):
781
siesta: Ebs = -618.675932
845
siesta: Ebs = -615.668706
782
846
siesta: Eions = 5228.674091
783
siesta: Ena = 1092.563508
784
siesta: Ekin = 2282.012924
785
siesta: Enl = -363.876640
847
siesta: Ena = 1092.574503
848
siesta: Ekin = 2288.042433
849
siesta: Enl = -366.978611
786
850
siesta: Eso = 0.000000
787
851
siesta: Eldau = 0.000000
788
siesta: DEna = -42.649848
789
siesta: DUscf = 7.266704
852
siesta: DEna = -44.615766
853
siesta: DUscf = 7.482526
790
854
siesta: DUext = 0.000000
791
siesta: Exc = -704.336483
855
siesta: Enegf = 0.000000
856
siesta: Exc = -704.929412
792
857
siesta: eta*DQ = 0.000000
793
858
siesta: Emadel = 0.000000
794
859
siesta: Emeta = 0.000000
795
860
siesta: Emolmec = 0.000000
796
siesta: Ekinion = 0.107496
797
siesta: Eharris = -2957.586431
798
siesta: Etot = -2957.586431
799
siesta: FreeEng = -2957.586431
861
siesta: Ekinion = 0.110102
862
siesta: Eharris = -2956.988315
863
siesta: Etot = -2956.988315
864
siesta: FreeEng = -2956.988315
801
866
siesta: Final energy (eV):
802
siesta: Band Struct. = -618.675932
803
siesta: Kinetic = 2282.012924
804
siesta: Hartree = 1029.360522
867
siesta: Band Struct. = -615.668706
868
siesta: Kinetic = 2288.042433
869
siesta: Hartree = 1031.943113
805
870
siesta: Eldau = 0.000000
806
871
siesta: Eso = 0.000000
807
872
siesta: Ext. field = 0.000000
808
siesta: Exch.-corr. = -704.336483
809
siesta: Ion-electron = -4036.405449
810
siesta: Ion-ion = -1528.325440
811
siesta: Ekinion = 0.107496
812
siesta: Total = -2957.586431
813
siesta: Fermi = -2.815164
873
siesta: Enegf = 0.000000
874
siesta: Exch.-corr. = -704.929412
875
siesta: Ion-electron = -4043.809565
876
siesta: Ion-ion = -1528.344987
877
siesta: Ekinion = 0.110102
878
siesta: Total = -2956.988315
879
siesta: Fermi = -2.789542
815
881
siesta: Atomic forces (eV/Ang):
816
siesta: 1 -0.000000 -0.000000 0.000000
817
siesta: 2 -0.000000 0.000000 0.000000
818
siesta: 3 -0.000000 0.000000 -0.000001
819
siesta: 4 0.000000 -0.000000 0.000001
820
siesta: 5 3.117205 -6.972026 -0.000000
821
siesta: 6 0.000000 4.182866 -6.389815
822
siesta: 7 -3.117205 2.789159 6.389816
823
siesta: 8 -3.117205 6.972026 0.000000
824
siesta: 9 -0.000000 -4.182866 6.389815
825
siesta: 10 3.117205 -2.789159 -6.389816
882
siesta: 1 0.000094 0.000030 -0.000058
883
siesta: 2 -0.000171 0.000036 -0.000030
884
siesta: 3 -0.096414 0.086283 0.198354
885
siesta: 4 0.096763 -0.085806 -0.198874
886
siesta: 5 3.332708 -7.231119 0.273476
887
siesta: 6 -0.253298 4.475773 -6.586521
888
siesta: 7 -2.954750 2.643864 6.056762
889
siesta: 8 -3.332910 7.231072 -0.273366
890
siesta: 9 0.253374 -4.476393 6.586640
891
siesta: 10 2.954603 -2.643739 -6.056386
826
892
siesta: ----------------------------------------
827
siesta: Tot -0.000000 0.000000 -0.000000
893
siesta: Tot -0.000002 0.000001 -0.000004
829
895
siesta: Stress tensor (static) (eV/Ang**3):
830
siesta: 0.056902 0.107563 0.070412
831
siesta: 0.107563 -0.135584 0.031481
832
siesta: 0.070412 0.031481 -0.163068
896
siesta: 0.058522 0.121027 0.062253
897
siesta: 0.121026 -0.145939 0.045321
898
siesta: 0.062255 0.045323 -0.166804
834
900
siesta: Cell volume = 93.166340 Ang**3
836
902
siesta: Pressure (static):
837
903
siesta: Solid Molecule Units
838
siesta: 0.00087766 -0.00142233 Ry/Bohr**3
839
siesta: 0.08058344 -0.13059359 eV/Ang**3
840
siesta: 129.11029947 -209.23625601 kBar
841
(Free)E+ p_basis*V_orbitals = -2956.499630
842
(Free)Eharris+ p_basis*V_orbitals = -2956.499630
843
>> End of run: 18-AUG-2016 8:45:02
904
siesta: 0.00092293 -0.00140232 Ry/Bohr**3
905
siesta: 0.08474011 -0.12875593 eV/Ang**3
906
siesta: 135.77008966 -206.29197118 kBar
907
(Free)E+ p_basis*V_orbitals = -2955.904121
908
(Free)Eharris+ p_basis*V_orbitals = -2955.904121
909
>> End of run: 5-NOV-2018 10:55:05