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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/zmatrix.out
1
2
***********************
3
* WELCOME TO SIESTA *
4
***********************
5
6
reinit: Reading from ../zmatrix.fdf
7
8
reinit: -----------------------------------------------------------------------
9
reinit: System Name: zmatrix
10
reinit: -----------------------------------------------------------------------
11
reinit: System Label: zmatrix
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 12:06:24
14
>> Start of run: 5-NOV-2018 11:20:23
15
16
***********************
17
* WELCOME TO SIESTA *
18
***********************
19
20
reinit: Reading from ../zmatrix.fdf
21
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: zmatrix
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: zmatrix
26
reinit: -----------------------------------------------------------------------
26
27
27
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
29
Species number: 1 Atomic number: 8 Label: O
577
578
redata: Number of Atomic Species = 3
578
579
redata: Charge density info will appear in .RHO file
579
580
redata: Write Mulliken Pop. = NO
581
redata: Matel table size (NRTAB) = 1024
580
582
redata: Mesh Cutoff = 60.0000 Ry
581
583
redata: Net charge of the system = 0.0000 |e|
582
584
redata: Min. number of SCF Iter = 0
583
redata: Max. number of SCF Iter = 50
585
redata: Max. number of SCF Iter = 1000
586
redata: SCF convergence failure will abort job
584
587
redata: SCF mix quantity = Hamiltonian
585
588
redata: Mix DM or H after convergence = F
586
589
redata: Recompute H after scf cycle = F
593
596
redata: Require Harris convergence for SCF = F
594
597
redata: Harris energy tolerance for SCF = 0.000100 eV
595
598
redata: Require DM convergence for SCF = T
596
redata: DM tolerance for SCF = 0.0001
599
redata: DM tolerance for SCF = 0.000100
597
600
redata: Require EDM convergence for SCF = F
598
601
redata: EDM tolerance for SCF = 0.001000 eV
599
602
redata: Require H convergence for SCF = T
604
607
redata: Use continuation files for DM = F
605
608
redata: Neglect nonoverlap interactions = F
606
609
redata: Method of Calculation = Diagonalization
607
redata: Divide and Conquer = T
608
610
redata: Electronic Temperature = 299.9869 K
609
611
redata: Fix the spin of the system = F
610
612
redata: Dynamics option = CG coord. optimization
638
640
history 5
639
641
%endblock SCF.Mixer.Pulay
640
642
641
DM_history_depth set to zero for 'Harris' run
642
Size of DM history Fstack: 0
643
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
644
Size of DM history Fstack: 1
643
645
Total number of electrons: 24.000000
644
646
Total ionic charge: 24.000000
645
647
657
659
siesta: k-grid: 0 1 0 0.000
658
660
siesta: k-grid: 0 0 1 0.000
659
661
662
diag: Algorithm = D&C
663
diag: Parallel over k = F
664
diag: Use parallel 2D distribution = T
665
diag: Parallel block-size = 9
666
diag: Parallel distribution = 2 x 4
667
diag: Used triangular part = Lower
668
diag: Absolute tolerance = 0.100E-15
669
diag: Orthogonalization factor = 0.100E-05
670
diag: Memory factor = 1.0000
671
672
673
ts: **************************************************************
674
ts: Save H and S matrices = F
675
ts: Save DM and EDM matrices = F
676
ts: Fix Hartree potential = F
677
ts: Only save the overlap matrix S = F
678
ts: **************************************************************
679
680
************************ Begin: TS CHECKS AND WARNINGS ************************
681
************************ End: TS CHECKS AND WARNINGS **************************
682
660
683
661
684
====================================
662
685
Begin CG opt. move = 0
705
728
outcell: Cell vector modules (Ang) : 8.306624 8.065978 8.440972
706
729
outcell: Cell angles (23,13,12) (deg): 65.9931 72.5722 71.8241
707
730
outcell: Cell volume (Ang**3) : 481.0500
708
Folding of H and S is implicitly performed
731
Gamma-point calculation with multiply-connected orbital pairs
732
Folding of H and S implicitly performed
709
733
<dSpData1D:S at geom step 0
710
734
<sparsity:sparsity for geom step 0
711
735
nrows_g=72 nrows=9 sparsity=.0795 nnzs=412, refcount: 7>
719
743
nrows_g=72 nrows=9 sparsity=.0795 nnzs=412, refcount: 8>
720
744
<dData2D:DM n=412 m=1, refcount: 1>
721
745
refcount: 1>
722
723
746
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 32
724
747
New grid distribution: 1
725
748
1 1: 20 1: 9 1: 5
761
784
stepf: Fermi-Dirac step function
762
785
763
786
siesta: Program's energy decomposition (eV):
764
siesta: Ebs = -352.891094
787
siesta: Ebs = -224.023774
765
788
siesta: Eions = 2012.511081
766
siesta: Ena = 487.794817
767
siesta: Ekin = 741.932135
768
siesta: Enl = -51.165545
789
siesta: Ena = 487.797274
790
siesta: Ekin = 859.719598
791
siesta: Enl = -93.684487
769
792
siesta: Eso = 0.000000
770
793
siesta: Eldau = 0.000000
771
siesta: DEna = 0.000002
772
siesta: DUscf = 0.000000
794
siesta: DEna = -63.075467
795
siesta: DUscf = 9.198846
773
796
siesta: DUext = 0.000000
774
siesta: Exc = -278.752525
797
siesta: Enegf = 0.000000
798
siesta: Exc = -302.737351
775
799
siesta: eta*DQ = 0.000000
776
800
siesta: Emadel = 0.000000
777
801
siesta: Emeta = 0.000000
778
802
siesta: Emolmec = 0.000000
779
803
siesta: Ekinion = 0.000000
780
siesta: Eharris = -1122.280183
781
siesta: Etot = -1112.702197
782
siesta: FreeEng = -1112.702197
783
784
siesta: Eharris(eV) = -1122.280183
785
786
787
siesta: Eharris(eV) = -1122.280183
788
789
timer: Routine,Calls,Time,% = IterSCF 1 0.031 1.16
790
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
791
Geom step, scf iteration, dmax: 0 1 1.830275
804
siesta: Eharris = -1111.084399
805
siesta: Etot = -1115.292667
806
siesta: FreeEng = -1115.292667
807
808
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
809
scf: 1 -1111.084399 -1115.292667 -1115.292667 1.830314 -7.079448 9.261498
810
timer: Routine,Calls,Time,% = IterSCF 1 0.037 0.57
811
scf: 2 -1120.679077 -1118.638776 -1118.638776 0.133001 -5.265737 2.246187
812
scf: 3 -1119.070715 -1118.924730 -1118.924730 0.034737 -4.705331 0.497331
813
scf: 4 -1118.958163 -1118.946624 -1118.946624 0.018092 -4.631547 0.196385
814
scf: 5 -1118.948366 -1118.947790 -1118.947790 0.003112 -4.590535 0.122075
815
scf: 6 -1118.948947 -1118.948422 -1118.948422 0.007803 -4.503979 0.036400
816
scf: 7 -1118.948485 -1118.948467 -1118.948467 0.000491 -4.512154 0.004490
817
scf: 8 -1118.948472 -1118.948469 -1118.948469 0.000195 -4.512032 0.002580
818
scf: 9 -1118.948472 -1118.948471 -1118.948471 0.000270 -4.512853 0.000233
819
scf: 10 -1118.948471 -1118.948471 -1118.948471 0.000033 -4.512814 0.000150
820
821
SCF Convergence by DM+H criterion
822
max |DM_out - DM_in| : 0.0000331472
823
max |H_out - H_in| (eV) : 0.0001501696
824
SCF cycle converged after 10 iterations
792
825
793
826
Using DM_out to compute the final energy and forces
794
827
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 32
795
828
796
siesta: E_KS - E_eggbox = -1115.2952
829
siesta: E_KS(eV) = -1118.9485
830
831
siesta: E_KS - E_eggbox = -1118.9485
797
832
798
833
zmatrix: Atomic forces (eV/Ang ; eV/deg )
799
834
zmatrix: (No information if symbols are used)
811
846
812
847
813
848
Variable forces (eV/Ang ; eV/deg )
814
X -0.44555831187648998
815
Y -0.34525771118292004
816
Z 0.72530084353073199
817
THETA -2.2508615084567454E-004
818
PHI -2.2738441398401248E-004
819
TAU -3.6769798639272819E-004
820
X2 -4.5193960307801331E-002
821
Y2 0.22118575873291202
822
Z2 -4.0684949780149346E-002
823
SiX 66.804969249212746
849
X -0.46487268598973991
850
Y -0.62576838814559310
851
Z 0.50576644627042289
852
THETA 1.8184776232935899E-003
853
PHI -1.7001125063614358E-003
854
TAU -1.2621949341471705E-003
855
X2 -3.7884150554308216E-002
856
Y2 0.22083484756959157
857
Z2 -2.8373182143220856E-002
858
SiX 66.520535565289521
824
859
825
860
siesta: Atomic forces (eV/Ang):
826
1 -0.436979 0.585094 0.700241
827
2 -0.061192 -0.503468 -0.000422
828
3 0.052612 -0.426884 0.025482
829
4 -0.017598 1.198825 -0.057278
830
5 -0.066878 -0.458369 0.019387
831
6 0.039282 -0.519271 -0.002793
832
7 32.601962 66.804969 35.168439
833
8 -32.537748 -66.770293 -35.130355
834
----------------------------------------
835
Tot -0.426539 -0.089396 0.722700
836
----------------------------------------
837
Max 66.804969
838
Res 23.732119 sqrt( Sum f_i^2 / 3N )
839
----------------------------------------
840
Max 66.804969 constrained
861
1 -0.535599 -1.705588 0.483668
862
2 0.957301 0.450450 -0.058881
863
3 -0.886575 0.629369 0.080979
864
4 -0.024482 -0.729212 0.005875
865
5 0.893812 0.476630 -0.031150
866
6 -0.907215 0.473417 -0.003098
867
7 32.563671 66.520536 35.077742
868
8 -32.425698 -66.458981 -34.995172
869
----------------------------------------
870
Tot -0.364784 -0.343379 0.559963
871
----------------------------------------
872
Max 66.520536
873
Res 23.644110 sqrt( Sum f_i^2 / 3N )
874
----------------------------------------
875
Max 66.520536 constrained
841
876
842
Stress-tensor-Voigt (kbar): -7.65 -176.64 -25.13 -107.78 -116.52 -56.68
843
(Free)E + p*V (eV/cell) -1094.3368
844
Target enthalpy (eV/cell) -1115.2952
877
Stress-tensor-Voigt (kbar): -61.97 -230.36 -62.26 -109.36 -118.56 -57.25
878
(Free)E + p*V (eV/cell) -1083.4612
879
Target enthalpy (eV/cell) -1118.9485
845
880
846
881
siesta: Stress tensor (static) (eV/Ang**3):
847
-0.004773 -0.067269 -0.035375
848
-0.067269 -0.110249 -0.072726
849
-0.035375 -0.072726 -0.015682
882
-0.038678 -0.068257 -0.035730
883
-0.068257 -0.143778 -0.074000
884
-0.035730 -0.074000 -0.038856
850
885
851
siesta: Pressure (static): 69.80465829 kBar
886
siesta: Pressure (static): 118.19465182 kBar
852
887
853
888
siesta: Stress tensor (total) (eV/Ang**3):
854
-0.004773 -0.067269 -0.035375
855
-0.067269 -0.110249 -0.072726
856
-0.035375 -0.072726 -0.015682
889
-0.038678 -0.068257 -0.035730
890
-0.068257 -0.143778 -0.074000
891
-0.035730 -0.074000 -0.038856
857
892
858
siesta: Pressure (total): 69.80465829 kBar
893
siesta: Pressure (total): 118.19465182 kBar
859
894
860
895
cgvc_zmatrix: No target stress found, assuming hydrostatic MD.TargetPressure.
861
896
870
905
zmatrix: Z-matrix coordinates: (Ang ; deg )
871
906
zmatrix: (Fractional coordinates have been converted to cartesian)
872
907
molecule 1 ( 3 atoms)
873
0.09909815 0.11218851 0.12616360
874
0.95699700 89.98008775 36.97988443
875
0.95699700 104.00000000 89.96747159
908
0.09910679 0.11009402 0.12484798
909
0.95699700 90.16155954 36.84895640
910
0.95699700 104.00000000 89.88786244
876
911
molecule 2 ( 3 atoms)
877
4.83953149 6.45021953 5.05155482
878
0.95699700 89.98008775 36.97988443
879
0.95699700 104.00000000 89.96747159
912
4.86461819 6.48328397 5.07021459
913
0.95699700 90.16155954 36.84895640
914
0.95699700 104.00000000 89.88786244
880
915
cartesian block 1 ( 2 atoms)
881
7.62500000 10.06475274 7.96500000
916
7.62500000 10.12344494 7.96500000
882
917
7.12500000 9.37500000 7.42500000
883
918
884
919
885
920
Z-matrix Symbol Section -------
886
921
Variables
887
X 9.9098151096490353E-002
888
Y 0.11218851214804482
889
Z 0.12616359679930003
890
THETA 89.980087747172263
891
PHI 36.979884431257368
892
TAU 89.967471587026523
893
X2 0.49996045882464535
894
Y2 0.50020523969825847
895
Z2 0.49996552794444682
896
SiX 0.77517925092150031
922
X 9.9106787306851699E-002
923
Y 0.11009402260756267
924
Z 0.12484798488681255
925
THETA 90.161559543036233
926
PHI 36.848956403906605
927
TAU 89.887862443743614
928
X2 0.49996671260881131
929
Y2 0.50020579027311418
930
Z2 0.49997585681990192
931
SiX 0.77836779828860669
897
932
Constants
898
933
HO1 0.95699699999999988
899
934
HO2 0.95699699999999988
900
935
HOH 104.00000000000014
901
SiZ 0.73629645965151136
936
SiZ 0.73394489320292033
902
937
------------ End of Z-matrix Information
903
938
904
939
====================================
905
940
906
941
outcell: Unit cell vectors (Ang):
907
8.030216 2.120719 1.064490
908
0.583111 8.142457 0.989099
909
1.066205 2.634270 8.049754
942
8.070239 2.132353 1.068931
943
0.587138 8.182420 0.994033
944
1.072207 2.648698 8.077517
910
945
911
outcell: Cell vector modules (Ang) : 8.373468 8.223013 8.536669
912
outcell: Cell angles (23,13,12) (deg): 64.6694 71.4697 70.4833
913
outcell: Cell volume (Ang**3) : 490.0913
914
Folding of H and S is implicitly performed
946
outcell: Cell vector modules (Ang) : 8.415361 8.263463 8.568052
947
outcell: Cell angles (23,13,12) (deg): 64.6338 71.4526 70.4687
948
outcell: Cell volume (Ang**3) : 496.5875
949
Gamma-point calculation with multiply-connected orbital pairs
950
Folding of H and S implicitly performed
915
951
<dSpData1D:S at geom step 1
916
952
<sparsity:sparsity for geom step 1
917
953
nrows_g=72 nrows=9 sparsity=.0662 nnzs=343, refcount: 7>
918
954
<dData1D:(new from dSpData1D) n=343, refcount: 1>
919
955
refcount: 1>
920
956
new_DM -- step: 2
921
Initializing Density Matrix...
922
DM filled with atomic data:
923
<dSpData2D:DM initialized from atoms
957
Re-using DM from previous geometries...
958
Number of DMs in history: 1
959
DM extrapolation coefficients:
960
1 1.00000
961
New DM after history re-use:
962
<dSpData2D:SpM extrapolated using coords
924
963
<sparsity:sparsity for geom step 1
925
nrows_g=72 nrows=9 sparsity=.0662 nnzs=343, refcount: 8>
926
<dData2D:DM n=343 m=1, refcount: 1>
964
nrows_g=72 nrows=9 sparsity=.0662 nnzs=343, refcount: 9>
965
<dData2D:(temp array for extrapolation) n=343 m=1, refcount: 1>
927
966
refcount: 1>
928
967
Note: For starting DM, Qtot, Tr[D*S] = 24.00000000 24.25048304
929
968
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 31
930
969
New grid distribution: 1
931
1 1: 18 1: 9 1: 5
932
2 1: 18 1: 9 6: 10
933
3 1: 18 1: 9 11: 14
934
4 1: 18 1: 9 15: 18
935
5 1: 18 10: 18 1: 5
936
6 1: 18 10: 18 6: 10
937
7 1: 18 10: 18 11: 14
938
8 1: 18 10: 18 15: 18
970
1 1: 20 1: 9 1: 5
971
2 1: 20 1: 9 6: 10
972
3 1: 20 1: 9 11: 14
973
4 1: 20 1: 9 15: 18
974
5 1: 20 10: 18 1: 5
975
6 1: 20 10: 18 6: 10
976
7 1: 20 10: 18 11: 14
977
8 1: 20 10: 18 15: 18
939
978
940
InitMesh: MESH = 36 x 36 x 36 = 46656
941
InitMesh: (bp) = 18 x 18 x 18 = 5832
942
InitMesh: Mesh cutoff (required, used) = 60.000 60.033 Ry
943
ExtMesh (bp) on 0 = 54 x 49 x 41 = 108486
979
InitMesh: MESH = 40 x 36 x 36 = 51840
980
InitMesh: (bp) = 20 x 18 x 18 = 6480
981
InitMesh: Mesh cutoff (required, used) = 60.000 62.389 Ry
982
ExtMesh (bp) on 0 = 60 x 49 x 41 = 120540
944
983
New grid distribution: 2
945
1 1: 12 1: 12 1: 11
946
2 13: 18 1: 12 1: 11
947
3 12: 18 12: 18 12: 18
948
4 13: 18 1: 11 12: 18
949
5 1: 11 13: 18 1: 11
950
6 12: 18 13: 18 1: 11
951
7 1: 11 12: 18 12: 18
952
8 1: 12 1: 11 12: 18
984
1 1: 13 1: 12 1: 12
985
2 14: 20 12: 18 1: 11
986
3 14: 20 1: 10 12: 18
987
4 1: 13 1: 11 13: 18
988
5 1: 13 13: 18 1: 12
989
6 14: 20 1: 11 1: 11
990
7 14: 20 11: 18 12: 18
991
8 1: 13 12: 18 13: 18
953
992
New grid distribution: 3
954
1 1: 11 1: 11 1: 10
955
2 10: 18 12: 18 1: 10
956
3 1: 10 1: 9 11: 18
957
4 11: 18 1: 9 11: 18
958
5 12: 18 1: 11 1: 10
959
6 1: 9 12: 18 1: 10
960
7 1: 9 10: 18 11: 18
961
8 10: 18 10: 18 11: 18
993
1 1: 11 1: 12 1: 10
994
2 12: 20 10: 18 1: 9
995
3 12: 20 1: 9 10: 18
996
4 12: 20 1: 9 1: 9
997
5 1: 11 1: 9 11: 18
998
6 1: 11 13: 18 1: 10
999
7 1: 11 10: 18 11: 18
1000
8 12: 20 10: 18 10: 18
962
1001
Setting up quadratic distribution...
963
ExtMesh (bp) on 0 = 48 x 52 x 47 = 117312
964
PhiOnMesh: Number of (b)points on node 0 = 1584
965
PhiOnMesh: nlist on node 0 = 13919
966
967
siesta: Eharris(eV) = -1092.063888
968
969
970
siesta: Eharris(eV) = -1092.063888
971
972
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
973
Geom step, scf iteration, dmax: 1 1 1.832143
1002
ExtMesh (bp) on 0 = 53 x 52 x 48 = 132288
1003
PhiOnMesh: Number of (b)points on node 0 = 1872
1004
PhiOnMesh: nlist on node 0 = 17042
1005
1006
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1007
scf: 1 -1094.858677 -1094.800218 -1094.800218 0.134799 -5.684670 3.888414
1008
scf: 2 -1091.097568 -1093.921653 -1093.921653 0.143230 -4.951346 6.037516
1009
scf: 3 -1095.626503 -1095.193717 -1095.193717 0.090659 -4.537275 0.317135
1010
scf: 4 -1095.196787 -1095.195635 -1095.195635 0.008201 -4.355740 0.086931
1011
scf: 5 -1095.196014 -1095.195941 -1095.195941 0.003248 -4.323140 0.053602
1012
scf: 6 -1095.196002 -1095.195982 -1095.195982 0.000921 -4.302778 0.002108
1013
scf: 7 -1095.195984 -1095.195983 -1095.195983 0.000120 -4.303323 0.000982
1014
scf: 8 -1095.195984 -1095.195984 -1095.195984 0.000144 -4.303268 0.000319
1015
scf: 9 -1095.195984 -1095.195984 -1095.195984 0.000048 -4.303177 0.000086
1016
1017
SCF Convergence by DM+H criterion
1018
max |DM_out - DM_in| : 0.0000478105
1019
max |H_out - H_in| (eV) : 0.0000862602
1020
SCF cycle converged after 9 iterations
974
1021
975
1022
Using DM_out to compute the final energy and forces
976
1023
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 31
977
1024
1025
siesta: E_KS(eV) = -1095.1960
1026
978
1027
zmatrix: Atomic forces (eV/Ang ; eV/deg )
979
1028
zmatrix: (No information if symbols are used)
980
1029
molecule 1 ( 3 atoms)
991
1040
992
1041
993
1042
Variable forces (eV/Ang ; eV/deg )
994
X -1.0916331968890562
995
Y -0.14894826921829693
996
Z 0.90291960660686610
997
THETA 1.0026837309419705E-003
998
PHI -1.8898423678792654E-004
999
TAU -2.6887080256281036E-004
1000
X2 -1.6871828110779377E-002
1001
Y2 0.14710878635608421
1002
Z2 -5.3067937914100458E-002
1003
SiX 112.85328847826621
1043
X -0.49999656940035875
1044
Y -0.46947412897212165
1045
Z 0.65101006203352330
1046
THETA 7.2879316592764406E-004
1047
PHI -8.5200351949500912E-004
1048
TAU -1.6147971715830910E-004
1049
X2 -2.3317926584650109E-002
1050
Y2 0.17225189629926935
1051
Z2 -3.2306862182520081E-002
1052
SiX 104.93768468030038
1004
1053
1005
1054
siesta: Atomic forces (eV/Ang):
1006
1 -0.985442 0.829921 0.947805
1007
2 -0.184384 -0.534416 -0.041414
1008
3 0.078193 -0.444452 -0.003471
1009
4 -0.045521 1.141099 -0.057230
1010
5 -0.041191 -0.472435 -0.015249
1011
6 0.069840 -0.521555 0.019412
1012
7 81.817640 112.853288 88.309826
1013
8 -81.805862 -112.878110 -88.309200
1014
----------------------------------------
1015
Tot -1.096727 -0.026661 0.850478
1016
----------------------------------------
1017
Max 112.878110
1018
Res 47.638260 sqrt( Sum f_i^2 / 3N )
1019
----------------------------------------
1020
Max 112.878110 constrained
1055
1 -0.572425 -1.521948 0.663510
1056
2 0.927459 0.472306 -0.037218
1057
3 -0.855031 0.580169 0.024718
1058
4 -0.040847 -0.800344 -0.013086
1059
5 0.915164 0.490977 -0.010346
1060
6 -0.897635 0.481618 -0.008875
1061
7 70.126779 104.937685 75.689419
1062
8 -70.087414 -104.958132 -75.666737
1063
----------------------------------------
1064
Tot -0.483949 -0.317669 0.641386
1065
----------------------------------------
1066
Max 104.958132
1067
Res 42.485526 sqrt( Sum f_i^2 / 3N )
1068
----------------------------------------
1069
Max 104.958132 constrained
1021
1070
1022
Stress-tensor-Voigt (kbar): -90.35 -207.80 -120.04 -181.92 -196.77 -142.73
1023
(Free)E + p*V (eV/cell) -1042.8048
1024
Target enthalpy (eV/cell) -1085.4444
1071
Stress-tensor-Voigt (kbar): -121.44 -256.65 -131.60 -168.32 -182.07 -121.56
1072
(Free)E + p*V (eV/cell) -1042.5380
1073
Target enthalpy (eV/cell) -1095.1960
1025
1074
1026
1075
siesta: Stress tensor (static) (eV/Ang**3):
1027
-0.056390 -0.113542 -0.089086
1028
-0.113542 -0.129697 -0.122810
1029
-0.089086 -0.122810 -0.074923
1076
-0.075799 -0.105055 -0.075872
1077
-0.105055 -0.160185 -0.113637
1078
-0.075872 -0.113637 -0.082136
1030
1079
1031
siesta: Pressure (static): 139.39624221 kBar
1080
siesta: Pressure (static): 169.89621216 kBar
1032
1081
1033
1082
siesta: Stress tensor (total) (eV/Ang**3):
1034
-0.056390 -0.113542 -0.089086
1035
-0.113542 -0.129697 -0.122810
1036
-0.089086 -0.122810 -0.074923
1083
-0.075799 -0.105055 -0.075872
1084
-0.105055 -0.160185 -0.113637
1085
-0.075872 -0.113637 -0.082136
1037
1086
1038
siesta: Pressure (total): 139.39624221 kBar
1087
siesta: Pressure (total): 169.89621216 kBar
1039
1088
1040
1089
====================================
1041
1090
Begin CG opt. move = 2
1043
1092
zmatrix: Z-matrix coordinates: (Ang ; deg )
1044
1093
zmatrix: (Fractional coordinates have been converted to cartesian)
1045
1094
molecule 1 ( 3 atoms)
1046
0.09820086 0.11435666 0.13228098
1047
0.95699700 89.96017549 36.95976886
1048
0.95699700 104.00000000 89.93494317
1095
0.09811672 0.10999516 0.12959671
1096
0.95699700 90.32311909 36.69791281
1097
0.95699700 104.00000000 89.77572489
1049
1098
molecule 2 ( 3 atoms)
1050
4.92909014 6.65047874 5.15313769
1051
0.95699700 89.96017549 36.95976886
1052
0.95699700 104.00000000 89.93494317
1099
4.97926408 6.71662703 5.19045954
1100
0.95699700 90.32311909 36.69791281
1101
0.95699700 104.00000000 89.77572489
1053
1102
cartesian block 1 ( 2 atoms)
1054
7.62500000 9.71676793 7.96500000
1103
7.62500000 9.85572928 7.96500000
1055
1104
7.12500000 9.37500000 7.42500000
1056
1105
1057
1106
1058
1107
Z-matrix Symbol Section -------
1059
1108
Variables
1060
X 9.8200863355122542E-002
1061
Y 0.11435665768479326
1062
Z 0.13228097632864697
1063
THETA 89.960175494344412
1064
PHI 36.959768862514679
1065
TAU 89.934943174052933
1066
X2 0.49992091764929070
1067
Y2 0.50041047939651662
1068
Z2 0.49993105588889392
1069
SiX 0.70110178943411017
1109
X 9.8116717263129843E-002
1110
Y 0.10999515934966553
1111
Z 0.12959671112124077
1112
THETA 90.323119086072339
1113
PHI 36.697912807813161
1114
TAU 89.775724887487087
1115
X2 0.49993342521762241
1116
Y2 0.50041158054622814
1117
Z2 0.49995171363980373
1118
SiX 0.71103563923690416
1070
1119
Constants
1071
1120
HO1 0.95699699999999988
1072
1121
HO2 0.95699699999999988
1073
1122
HOH 104.00000000000014
1074
SiZ 0.72331919148683443
1123
SiZ 0.71884002938349567
1075
1124
------------ End of Z-matrix Information
1076
1125
1077
1126
====================================
1078
1127
1079
1128
outcell: Unit cell vectors (Ang):
1080
8.060433 2.241437 1.128980
1081
0.666221 8.284914 1.078198
1082
1.132410 2.768541 8.099508
1129
8.140478 2.264705 1.137861
1130
0.674277 8.364839 1.088066
1131
1.144413 2.797396 8.155035
1083
1132
1084
outcell: Cell vector modules (Ang) : 8.442110 8.381298 8.634187
1085
outcell: Cell angles (23,13,12) (deg): 63.3805 70.3782 69.1727
1086
outcell: Cell volume (Ang**3) : 498.9565
1087
Folding of H and S is implicitly performed
1133
outcell: Cell vector modules (Ang) : 8.525902 8.462214 8.697109
1134
outcell: Cell angles (23,13,12) (deg): 63.3207 70.3535 69.1570
1135
outcell: Cell volume (Ang**3) : 512.1503
1136
Gamma-point calculation with multiply-connected orbital pairs
1137
Folding of H and S implicitly performed
1088
1138
<dSpData1D:S at geom step 2
1089
1139
<sparsity:sparsity for geom step 2
1090
nrows_g=72 nrows=9 sparsity=.0716 nnzs=371, refcount: 7>
1091
<dData1D:(new from dSpData1D) n=371, refcount: 1>
1140
nrows_g=72 nrows=9 sparsity=.0623 nnzs=323, refcount: 7>
1141
<dData1D:(new from dSpData1D) n=323, refcount: 1>
1092
1142
refcount: 1>
1093
1143
new_DM -- step: 3
1094
Initializing Density Matrix...
1095
DM filled with atomic data:
1096
<dSpData2D:DM initialized from atoms
1144
Re-using DM from previous geometries...
1145
Number of DMs in history: 1
1146
DM extrapolation coefficients:
1147
1 1.00000
1148
New DM after history re-use:
1149
<dSpData2D:SpM extrapolated using coords
1097
1150
<sparsity:sparsity for geom step 2
1098
nrows_g=72 nrows=9 sparsity=.0716 nnzs=371, refcount: 8>
1099
<dData2D:DM n=371 m=1, refcount: 1>
1151
nrows_g=72 nrows=9 sparsity=.0623 nnzs=323, refcount: 9>
1152
<dData2D:(temp array for extrapolation) n=323 m=1, refcount: 1>
1100
1153
refcount: 1>
1101
1102
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1154
Note: For starting DM, Qtot, Tr[D*S] = 24.00000000 24.19732947
1155
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 31
1103
1156
New grid distribution: 1
1104
1 1: 18 1: 9 1: 5
1105
2 1: 18 1: 9 6: 10
1106
3 1: 18 1: 9 11: 14
1107
4 1: 18 1: 9 15: 18
1108
5 1: 18 10: 18 1: 5
1109
6 1: 18 10: 18 6: 10
1110
7 1: 18 10: 18 11: 14
1111
8 1: 18 10: 18 15: 18
1157
1 1: 20 1: 9 1: 5
1158
2 1: 20 1: 9 6: 10
1159
3 1: 20 1: 9 11: 14
1160
4 1: 20 1: 9 15: 18
1161
5 1: 20 10: 18 1: 5
1162
6 1: 20 10: 18 6: 10
1163
7 1: 20 10: 18 11: 14
1164
8 1: 20 10: 18 15: 18
1112
1165
1113
InitMesh: MESH = 36 x 36 x 36 = 46656
1114
InitMesh: (bp) = 18 x 18 x 18 = 5832
1115
InitMesh: Mesh cutoff (required, used) = 60.000 60.218 Ry
1116
ExtMesh (bp) on 0 = 54 x 49 x 41 = 108486
1166
InitMesh: MESH = 40 x 36 x 36 = 51840
1167
InitMesh: (bp) = 20 x 18 x 18 = 6480
1168
InitMesh: Mesh cutoff (required, used) = 60.000 62.083 Ry
1169
ExtMesh (bp) on 0 = 60 x 49 x 41 = 120540
1117
1170
New grid distribution: 2
1118
1 1: 12 1: 11 1: 11
1119
2 12: 18 12: 18 1: 11
1120
3 13: 18 1: 10 12: 18
1121
4 1: 12 1: 10 12: 18
1122
5 1: 11 12: 18 1: 11
1123
6 13: 18 1: 11 1: 11
1124
7 12: 18 11: 18 12: 18
1125
8 1: 11 11: 18 12: 18
1171
1 1: 13 1: 12 1: 11
1172
2 14: 20 1: 11 1: 11
1173
3 14: 20 12: 18 1: 11
1174
4 14: 20 1: 10 12: 18
1175
5 1: 13 13: 18 1: 11
1176
6 14: 20 11: 18 12: 18
1177
7 1: 13 12: 18 12: 18
1178
8 1: 13 1: 11 12: 18
1126
1179
New grid distribution: 3
1127
1 1: 11 1: 11 1: 10
1128
2 10: 18 12: 18 1: 10
1129
3 1: 10 1: 9 11: 18
1130
4 11: 18 1: 9 11: 18
1131
5 12: 18 1: 11 1: 10
1132
6 1: 9 12: 18 1: 10
1133
7 1: 9 10: 18 11: 18
1134
8 10: 18 10: 18 11: 18
1180
1 1: 11 1: 12 1: 11
1181
2 12: 20 1: 9 1: 9
1182
3 12: 20 1: 9 10: 18
1183
4 1: 11 1: 9 12: 18
1184
5 12: 20 10: 18 1: 9
1185
6 1: 11 13: 18 1: 11
1186
7 12: 20 10: 18 10: 18
1187
8 1: 11 10: 18 12: 18
1135
1188
Setting up quadratic distribution...
1136
ExtMesh (bp) on 0 = 48 x 51 x 47 = 115056
1137
PhiOnMesh: Number of (b)points on node 0 = 1452
1138
PhiOnMesh: nlist on node 0 = 11798
1139
1140
siesta: Eharris(eV) = -1048.785528
1141
1142
1143
siesta: Eharris(eV) = -1048.785528
1144
1145
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1146
Geom step, scf iteration, dmax: 2 1 1.861787
1189
ExtMesh (bp) on 0 = 53 x 52 x 47 = 129532
1190
PhiOnMesh: Number of (b)points on node 0 = 1716
1191
PhiOnMesh: nlist on node 0 = 14357
1192
1193
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1194
scf: 1 -1063.181069 -1063.036638 -1063.036638 0.149210 -5.106307 2.438592
1195
scf: 2 -1061.374097 -1062.654504 -1062.654504 0.097784 -3.485481 3.730498
1196
scf: 3 -1063.436944 -1063.233630 -1063.233630 0.059672 -4.432148 0.197414
1197
scf: 4 -1063.236748 -1063.235450 -1063.235450 0.005478 -4.352900 0.046581
1198
scf: 5 -1063.235521 -1063.235534 -1063.235534 0.001769 -4.347518 0.033867
1199
scf: 6 -1063.235565 -1063.235557 -1063.235557 0.000374 -4.336626 0.001387
1200
scf: 7 -1063.235558 -1063.235557 -1063.235557 0.000110 -4.336196 0.000500
1201
scf: 8 -1063.235557 -1063.235557 -1063.235557 0.000069 -4.336175 0.000137
1202
1203
SCF Convergence by DM+H criterion
1204
max |DM_out - DM_in| : 0.0000691895
1205
max |H_out - H_in| (eV) : 0.0001365663
1206
SCF cycle converged after 8 iterations
1147
1207
1148
1208
Using DM_out to compute the final energy and forces
1149
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1209
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 31
1210
1211
siesta: E_KS(eV) = -1063.2356
1150
1212
1151
1213
zmatrix: Atomic forces (eV/Ang ; eV/deg )
1152
1214
zmatrix: (No information if symbols are used)
1164
1226
1165
1227
1166
1228
Variable forces (eV/Ang ; eV/deg )
1167
X -1.2189130088683511
1168
Y -8.6012904630312151E-002
1169
Z 0.94101880914921665
1170
THETA 5.8816413080688091E-005
1171
PHI -2.0393636154694068E-004
1172
TAU -8.4802437599759575E-005
1173
X2 5.1128475974040119E-002
1174
Y2 8.4455050762135789E-002
1175
Z2 -1.2412053586166618E-002
1176
SiX 120.88334850245758
1229
X -0.58637542171729984
1230
Y -0.30928308493836915
1231
Z 0.75286463332831854
1232
THETA -1.6811236268620577E-004
1233
PHI -4.1317820670055608E-004
1234
TAU 4.8604511285506302E-004
1235
X2 3.7897590568074652E-002
1236
Y2 0.14550398794668493
1237
Z2 4.7572831371948086E-003
1238
SiX 128.85102285613220
1177
1239
1178
1240
siesta: Atomic forces (eV/Ang):
1179
1 -1.098291 0.932194 0.994575
1180
2 -0.208637 -0.550501 -0.039198
1181
3 0.088014 -0.467706 -0.014358
1182
4 -0.023741 1.050517 -0.066335
1183
5 -0.003646 -0.449741 0.035658
1184
6 0.078516 -0.516321 0.018265
1185
7 177.113797 120.883349 191.191357
1186
8 -177.188495 -120.966325 -191.279762
1187
----------------------------------------
1188
Tot -1.242483 -0.084535 0.840202
1189
----------------------------------------
1190
Max 191.279762
1191
Res 82.955310 sqrt( Sum f_i^2 / 3N )
1192
----------------------------------------
1193
Max 191.279762 constrained
1241
1 -0.639683 -1.352322 0.801015
1242
2 0.916919 0.485164 -0.039910
1243
3 -0.863611 0.557875 -0.008240
1244
4 -0.029364 -0.859824 -0.015007
1245
5 0.952787 0.511074 0.029759
1246
6 -0.885525 0.494254 -0.009994
1247
7 134.117691 128.851023 144.769203
1248
8 -134.174326 -128.953586 -144.819799
1249
----------------------------------------
1250
Tot -0.605112 -0.266342 0.707026
1251
----------------------------------------
1252
Max 144.819799
1253
Res 68.056584 sqrt( Sum f_i^2 / 3N )
1254
----------------------------------------
1255
Max 144.819799 constrained
1194
1256
1195
Stress-tensor-Voigt (kbar): -241.89 -88.85 -295.99 -192.48 -208.13 -305.04
1196
(Free)E + p*V (eV/cell) -977.2717
1197
Target enthalpy (eV/cell) -1042.3304
1257
Stress-tensor-Voigt (kbar): -218.25 -197.21 -244.26 -200.96 -217.12 -226.06
1258
(Free)E + p*V (eV/cell) -992.9411
1259
Target enthalpy (eV/cell) -1063.2356
1198
1260
1199
1261
siesta: Stress tensor (static) (eV/Ang**3):
1200
-0.150974 -0.120136 -0.190386
1201
-0.120136 -0.055455 -0.129905
1202
-0.190386 -0.129905 -0.184740
1262
-0.136220 -0.125429 -0.141096
1263
-0.125429 -0.123089 -0.135517
1264
-0.141096 -0.135516 -0.152453
1203
1265
1204
siesta: Pressure (static): 208.90953235 kBar
1266
siesta: Pressure (static): 219.90691748 kBar
1205
1267
1206
1268
siesta: Stress tensor (total) (eV/Ang**3):
1207
-0.150974 -0.120136 -0.190386
1208
-0.120136 -0.055455 -0.129905
1209
-0.190386 -0.129905 -0.184740
1269
-0.136220 -0.125429 -0.141096
1270
-0.125429 -0.123089 -0.135517
1271
-0.141096 -0.135516 -0.152453
1210
1272
1211
siesta: Pressure (total): 208.90953235 kBar
1273
siesta: Pressure (total): 219.90691748 kBar
1212
1274
1213
1275
====================================
1214
1276
Begin CG opt. move = 3
1216
1278
zmatrix: Z-matrix coordinates: (Ang ; deg )
1217
1279
zmatrix: (Fractional coordinates have been converted to cartesian)
1218
1280
molecule 1 ( 3 atoms)
1219
0.09730814 0.11650444 0.13835214
1220
0.95699700 89.94026324 36.93965329
1221
0.95699700 104.00000000 89.90241476
1281
0.09702979 0.10970341 0.13424618
1282
0.95699700 90.48467863 36.54686921
1283
0.95699700 104.00000000 89.66358733
1222
1284
molecule 2 ( 3 atoms)
1223
5.01867595 6.85077762 5.25474860
1224
0.95699700 89.94026324 36.93965329
1225
0.95699700 104.00000000 89.90241476
1285
5.09393767 6.95002917 5.31073487
1286
0.95699700 90.48467863 36.54686921
1287
0.95699700 104.00000000 89.66358733
1226
1288
cartesian block 1 ( 2 atoms)
1227
7.62500000 9.35383138 7.96500000
1289
7.62500000 9.59962006 7.96500000
1228
1290
7.12500000 9.37500000 7.42500000
1229
1291
1230
1292
1231
1293
Z-matrix Symbol Section -------
1232
1294
Variables
1233
X 9.7308136775896670E-002
1234
Y 0.11650443661024527
1235
Z 0.13835213858804082
1236
THETA 89.940263241516547
1237
PHI 36.939653293771990
1238
TAU 89.902414761079342
1239
X2 0.49988137647393588
1240
Y2 0.50061571909477476
1241
Z2 0.49989658383334096
1242
SiX 0.62734259754729216
1295
X 9.7029789868834398E-002
1296
Y 0.10970341022630857
1297
Z 0.13424617870328459
1298
THETA 90.484678629108458
1299
PHI 36.546869211719716
1300
TAU 89.663587331230573
1301
X2 0.49990013782643355
1302
Y2 0.50061737081934243
1303
Z2 0.49992757045970582
1304
SiX 0.64803046949944743
1243
1305
Constants
1244
1306
HO1 0.95699699999999988
1245
1307
HO2 0.95699699999999988
1246
1308
HOH 104.00000000000014
1247
SiZ 0.71101515012378291
1309
SiZ 0.70460351065029625
1248
1310
------------ End of Z-matrix Information
1249
1311
1250
1312
====================================
1251
1313
1252
1314
outcell: Unit cell vectors (Ang):
1253
8.090649 2.362156 1.193471
1254
0.749332 8.427371 1.167297
1255
1.198615 2.902811 8.149261
1315
8.210717 2.397058 1.206792
1316
0.761415 8.547259 1.182099
1317
1.216620 2.946094 8.232552
1256
1318
1257
outcell: Cell vector modules (Ang) : 8.512506 8.540765 8.733467
1258
outcell: Cell angles (23,13,12) (deg): 62.1254 69.2986 67.8917
1259
outcell: Cell volume (Ang**3) : 507.6466
1260
Folding of H and S is implicitly performed
1319
outcell: Cell vector modules (Ang) : 8.638177 8.662144 8.828055
1320
outcell: Cell angles (23,13,12) (deg): 62.0521 69.2752 67.8871
1321
outcell: Cell volume (Ang**3) : 527.7384
1322
Gamma-point calculation with multiply-connected orbital pairs
1323
Folding of H and S implicitly performed
1261
1324
<dSpData1D:S at geom step 3
1262
1325
<sparsity:sparsity for geom step 3
1263
nrows_g=72 nrows=9 sparsity=.0754 nnzs=391, refcount: 7>
1264
<dData1D:(new from dSpData1D) n=391, refcount: 1>
1326
nrows_g=72 nrows=9 sparsity=.0716 nnzs=371, refcount: 7>
1327
<dData1D:(new from dSpData1D) n=371, refcount: 1>
1265
1328
refcount: 1>
1266
1329
new_DM -- step: 4
1267
Initializing Density Matrix...
1268
DM filled with atomic data:
1269
<dSpData2D:DM initialized from atoms
1330
Re-using DM from previous geometries...
1331
Number of DMs in history: 1
1332
DM extrapolation coefficients:
1333
1 1.00000
1334
New DM after history re-use:
1335
<dSpData2D:SpM extrapolated using coords
1270
1336
<sparsity:sparsity for geom step 3
1271
nrows_g=72 nrows=9 sparsity=.0754 nnzs=391, refcount: 8>
1272
<dData2D:DM n=391 m=1, refcount: 1>
1337
nrows_g=72 nrows=9 sparsity=.0716 nnzs=371, refcount: 9>
1338
<dData2D:(temp array for extrapolation) n=371 m=1, refcount: 1>
1273
1339
refcount: 1>
1274
1340
Note: For starting DM, Qtot, Tr[D*S] = 24.00000000 24.11449260
1275
1341
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1276
1342
New grid distribution: 1
1277
1 1: 18 1: 9 1: 5
1278
2 1: 18 1: 9 6: 10
1279
3 1: 18 1: 9 11: 14
1280
4 1: 18 1: 9 15: 18
1281
5 1: 18 10: 18 1: 5
1282
6 1: 18 10: 18 6: 10
1283
7 1: 18 10: 18 11: 14
1284
8 1: 18 10: 18 15: 18
1343
1 1: 20 1: 9 1: 5
1344
2 1: 20 1: 9 6: 10
1345
3 1: 20 1: 9 11: 14
1346
4 1: 20 1: 9 15: 18
1347
5 1: 20 10: 18 1: 5
1348
6 1: 20 10: 18 6: 10
1349
7 1: 20 10: 18 11: 14
1350
8 1: 20 10: 18 15: 18
1285
1351
1286
InitMesh: MESH = 36 x 36 x 36 = 46656
1287
InitMesh: (bp) = 18 x 18 x 18 = 5832
1288
InitMesh: Mesh cutoff (required, used) = 60.000 60.427 Ry
1289
ExtMesh (bp) on 0 = 54 x 49 x 41 = 108486
1352
InitMesh: MESH = 40 x 36 x 36 = 51840
1353
InitMesh: (bp) = 20 x 18 x 18 = 6480
1354
InitMesh: Mesh cutoff (required, used) = 60.000 61.802 Ry
1355
ExtMesh (bp) on 0 = 60 x 45 x 41 = 110700
1290
1356
New grid distribution: 2
1291
1 1: 12 1: 11 1: 11
1292
2 12: 18 12: 18 1: 11
1293
3 13: 18 1: 10 12: 18
1294
4 1: 12 1: 10 12: 18
1295
5 1: 11 12: 18 1: 11
1296
6 13: 18 1: 11 1: 11
1297
7 12: 18 11: 18 12: 18
1298
8 1: 11 11: 18 12: 18
1357
1 1: 13 1: 12 1: 11
1358
2 14: 20 1: 11 1: 11
1359
3 14: 20 12: 18 1: 11
1360
4 14: 20 10: 18 12: 18
1361
5 1: 13 13: 18 1: 11
1362
6 14: 20 1: 9 12: 18
1363
7 1: 13 11: 18 12: 18
1364
8 1: 13 1: 10 12: 18
1299
1365
New grid distribution: 3
1300
1 1: 11 1: 11 1: 10
1301
2 1: 9 10: 18 11: 18
1302
3 1: 9 1: 9 11: 18
1303
4 1: 9 12: 18 1: 10
1304
5 12: 18 1: 11 1: 10
1305
6 10: 18 1: 9 11: 18
1306
7 10: 18 10: 18 11: 18
1307
8 10: 18 12: 18 1: 10
1366
1 1: 11 1: 12 1: 11
1367
2 12: 20 1: 9 1: 9
1368
3 12: 20 1: 9 10: 18
1369
4 1: 11 1: 9 12: 18
1370
5 12: 20 10: 18 1: 9
1371
6 1: 11 13: 18 1: 11
1372
7 12: 20 10: 18 10: 18
1373
8 1: 11 10: 18 12: 18
1308
1374
Setting up quadratic distribution...
1309
ExtMesh (bp) on 0 = 48 x 51 x 47 = 115056
1310
PhiOnMesh: Number of (b)points on node 0 = 1452
1311
PhiOnMesh: nlist on node 0 = 12249
1312
1313
siesta: Eharris(eV) = -1024.615930
1314
1315
1316
siesta: Eharris(eV) = -1024.615930
1317
1318
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1319
Geom step, scf iteration, dmax: 3 1 1.878126
1375
ExtMesh (bp) on 0 = 53 x 48 x 47 = 119568
1376
PhiOnMesh: Number of (b)points on node 0 = 1716
1377
PhiOnMesh: nlist on node 0 = 14524
1378
1379
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1380
scf: 1 -1032.929194 -1032.767470 -1032.767470 0.141125 -4.697483 1.311174
1381
scf: 2 -1032.290399 -1032.668033 -1032.668033 0.053161 -3.900222 2.025036
1382
scf: 3 -1032.903338 -1032.842697 -1032.842697 0.033251 -4.387097 0.106398
1383
scf: 4 -1032.846111 -1032.844651 -1032.844651 0.005230 -4.356797 0.020705
1384
scf: 5 -1032.844671 -1032.844666 -1032.844666 0.000590 -4.357913 0.013295
1385
scf: 6 -1032.844670 -1032.844669 -1032.844669 0.000226 -4.355361 0.001334
1386
scf: 7 -1032.844669 -1032.844669 -1032.844669 0.000045 -4.355619 0.000372
1387
1388
SCF Convergence by DM+H criterion
1389
max |DM_out - DM_in| : 0.0000449107
1390
max |H_out - H_in| (eV) : 0.0003716749
1391
SCF cycle converged after 7 iterations
1320
1392
1321
1393
Using DM_out to compute the final energy and forces
1322
1394
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1323
1395
1396
siesta: E_KS(eV) = -1032.8447
1397
1324
1398
zmatrix: Atomic forces (eV/Ang ; eV/deg )
1325
1399
zmatrix: (No information if symbols are used)
1326
1400
molecule 1 ( 3 atoms)
1337
1411
1338
1412
1339
1413
Variable forces (eV/Ang ; eV/deg )
1340
X -1.3502377000547889
1341
Y 2.1762068348640980E-002
1342
Z 0.99092072680244758
1343
THETA 8.2826098070653523E-005
1344
PHI 2.1578694916107638E-004
1345
TAU 1.4835951788645427E-004
1346
X2 5.2761176746027323E-002
1347
Y2 6.4472633382432198E-002
1348
Z2 -1.8157652131478474E-002
1349
SiX -10.459179809865338
1414
X -0.71797024399084641
1415
Y -0.14169126053128972
1416
Z 0.83803629675460756
1417
THETA -1.0197002624918597E-003
1418
PHI -5.6965614017297455E-004
1419
TAU 7.8682240049359191E-004
1420
X2 8.1078844346149759E-002
1421
Y2 0.11243976568519114
1422
Z2 5.9729996499624211E-002
1423
SiX 95.268197930977905
1350
1424
1351
1425
siesta: Atomic forces (eV/Ang):
1352
1 -1.230139 1.000904 1.055502
1353
2 -0.218984 -0.548532 -0.038359
1354
3 0.098885 -0.430610 -0.026222
1355
4 0.004711 0.966651 -0.062663
1356
5 -0.030065 -0.394531 0.029336
1357
6 0.078115 -0.507648 0.015169
1358
7 246.229074 -10.459180 265.967031
1359
8 -246.271446 10.280396 -266.048033
1360
----------------------------------------
1361
Tot -1.339849 -0.092549 0.891761
1362
----------------------------------------
1363
Max 266.048033
1364
Res 104.685843 sqrt( Sum f_i^2 / 3N )
1365
----------------------------------------
1366
Max 266.048033 constrained
1426
1 -0.751557 -1.174625 0.913642
1427
2 0.905506 0.467830 -0.057527
1428
3 -0.871919 0.565104 -0.018079
1429
4 -0.037088 -0.942224 -0.014602
1430
5 1.001122 0.546407 0.087087
1431
6 -0.882955 0.508256 -0.012755
1432
7 212.482746 95.268198 229.403028
1433
8 -212.624005 -95.469655 -229.556608
1434
----------------------------------------
1435
Tot -0.778150 -0.230709 0.744187
1436
----------------------------------------
1437
Max 229.556608
1438
Res 94.401291 sqrt( Sum f_i^2 / 3N )
1439
----------------------------------------
1440
Max 229.556608 constrained
1367
1441
1368
Stress-tensor-Voigt (kbar): -346.54 42.54 -417.60 16.76 17.97 -417.54
1369
(Free)E + p*V (eV/cell) -941.9268
1370
Target enthalpy (eV/cell) -1018.1389
1442
Stress-tensor-Voigt (kbar): -330.66 -67.87 -375.29 -143.92 -155.43 -347.46
1443
(Free)E + p*V (eV/cell) -947.8834
1444
Target enthalpy (eV/cell) -1032.8447
1371
1445
1372
1446
siesta: Stress tensor (static) (eV/Ang**3):
1373
-0.216290 0.010461 -0.260604
1374
0.010461 0.026549 0.011219
1375
-0.260604 0.011219 -0.260644
1447
-0.206378 -0.089824 -0.216865
1448
-0.089824 -0.042361 -0.097011
1449
-0.216866 -0.097011 -0.234235
1376
1450
1377
siesta: Pressure (static): 240.53463410 kBar
1451
siesta: Pressure (static): 257.93919653 kBar
1378
1452
1379
1453
siesta: Stress tensor (total) (eV/Ang**3):
1380
-0.216290 0.010461 -0.260604
1381
0.010461 0.026549 0.011219
1382
-0.260604 0.011219 -0.260644
1454
-0.206378 -0.089824 -0.216865
1455
-0.089824 -0.042361 -0.097011
1456
-0.216866 -0.097011 -0.234235
1383
1457
1384
siesta: Pressure (total): 240.53463410 kBar
1458
siesta: Pressure (total): 257.93919653 kBar
1385
1459
1386
1460
====================================
1387
1461
Begin CG opt. move = 4
1389
1463
zmatrix: Z-matrix coordinates: (Ang ; deg )
1390
1464
zmatrix: (Fractional coordinates have been converted to cartesian)
1391
1465
molecule 1 ( 3 atoms)
1392
0.09736888 0.11635859 0.13793950
1393
0.95699700 89.94162143 36.94102535
1394
0.95699700 104.00000000 89.90463349
1466
0.09584601 0.10921878 0.13879639
1467
0.95699700 90.64623817 36.39582562
1468
0.95699700 104.00000000 89.55144977
1395
1469
molecule 2 ( 3 atoms)
1396
5.01256455 6.83711421 5.24781695
1397
0.95699700 89.94162143 36.94102535
1398
0.95699700 104.00000000 89.90463349
1470
5.20863897 7.18349041 5.43104056
1471
0.95699700 90.64623817 36.39582562
1472
0.95699700 104.00000000 89.55144977
1399
1473
cartesian block 1 ( 2 atoms)
1400
7.62500000 8.15845140 7.96500000
1474
7.62500000 9.35770575 7.96500000
1401
1475
7.12500000 9.37500000 7.42500000
1402
1476
1403
1477
1404
1478
Z-matrix Symbol Section -------
1405
1479
Variables
1406
X 9.7368883667457398E-002
1407
Y 0.11635858633296721
1408
Z 0.13793950040422417
1409
THETA 89.941621433019733
1410
PHI 36.941025353216205
1411
TAU 89.904633486127423
1412
X2 0.49988407353131353
1413
Y2 0.50060171993472502
1414
Z2 0.49989893513197864
1415
SiX 0.47717486706744727
1480
X 9.5846005123965392E-002
1481
Y 0.10921877523749181
1482
Z 0.13879638763294411
1483
THETA 90.646238172144564
1484
PHI 36.395825615626272
1485
TAU 89.551449774974060
1486
X2 0.49986685043524476
1487
Y2 0.50082316109245639
1488
Z2 0.49990342727960779
1489
SiX 0.58937422194283928
1416
1490
Constants
1417
1491
HO1 0.95699699999999988
1418
1492
HO2 0.95699699999999988
1419
1493
HOH 104.00000000000014
1420
SiZ 0.71183400771380567
1494
SiZ 0.69116258719689572
1421
1495
------------ End of Z-matrix Information
1422
1496
1423
1497
====================================
1424
1498
1425
1499
outcell: Unit cell vectors (Ang):
1426
8.088588 2.353922 1.189072
1427
0.743663 8.417654 1.161219
1428
1.194099 2.893653 8.145868
1500
8.280956 2.529411 1.275723
1501
0.848553 8.729678 1.276133
1502
1.288826 3.094792 8.310070
1429
1503
1430
outcell: Cell vector modules (Ang) : 8.507650 8.529852 8.726641
1431
outcell: Cell angles (23,13,12) (deg): 62.2100 69.3718 67.9782
1432
outcell: Cell volume (Ang**3) : 507.0594
1433
Folding of H and S is implicitly performed
1504
outcell: Cell vector modules (Ang) : 8.752121 8.863173 8.960807
1505
outcell: Cell angles (23,13,12) (deg): 60.8260 68.2180 66.6576
1506
outcell: Cell volume (Ang**3) : 543.3520
1507
Gamma-point calculation with multiply-connected orbital pairs
1508
Folding of H and S implicitly performed
1434
1509
<dSpData1D:S at geom step 4
1435
1510
<sparsity:sparsity for geom step 4
1436
nrows_g=72 nrows=9 sparsity=.0795 nnzs=412, refcount: 7>
1437
<dData1D:(new from dSpData1D) n=412, refcount: 1>
1511
nrows_g=72 nrows=9 sparsity=.0754 nnzs=391, refcount: 7>
1512
<dData1D:(new from dSpData1D) n=391, refcount: 1>
1438
1513
refcount: 1>
1439
1514
new_DM -- step: 5
1440
Initializing Density Matrix...
1441
DM filled with atomic data:
1442
<dSpData2D:DM initialized from atoms
1515
Re-using DM from previous geometries...
1516
Number of DMs in history: 1
1517
DM extrapolation coefficients:
1518
1 1.00000
1519
New DM after history re-use:
1520
<dSpData2D:SpM extrapolated using coords
1443
1521
<sparsity:sparsity for geom step 4
1444
nrows_g=72 nrows=9 sparsity=.0795 nnzs=412, refcount: 8>
1445
<dData2D:DM n=412 m=1, refcount: 1>
1522
nrows_g=72 nrows=9 sparsity=.0754 nnzs=391, refcount: 9>
1523
<dData2D:(temp array for extrapolation) n=391 m=1, refcount: 1>
1446
1524
refcount: 1>
1447
1448
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 44
1525
Note: For starting DM, Qtot, Tr[D*S] = 24.00000000 24.03028466
1526
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1449
1527
New grid distribution: 1
1450
1 1: 18 1: 9 1: 5
1451
2 1: 18 1: 9 6: 10
1452
3 1: 18 1: 9 11: 14
1453
4 1: 18 1: 9 15: 18
1454
5 1: 18 10: 18 1: 5
1455
6 1: 18 10: 18 6: 10
1456
7 1: 18 10: 18 11: 14
1457
8 1: 18 10: 18 15: 18
1528
1 1: 20 1: 9 1: 5
1529
2 1: 20 1: 9 6: 10
1530
3 1: 20 1: 9 11: 14
1531
4 1: 20 1: 9 15: 18
1532
5 1: 20 10: 18 1: 5
1533
6 1: 20 10: 18 6: 10
1534
7 1: 20 10: 18 11: 14
1535
8 1: 20 10: 18 15: 18
1458
1536
1459
InitMesh: MESH = 36 x 36 x 36 = 46656
1460
InitMesh: (bp) = 18 x 18 x 18 = 5832
1461
InitMesh: Mesh cutoff (required, used) = 60.000 60.412 Ry
1462
ExtMesh (bp) on 0 = 54 x 49 x 41 = 108486
1537
InitMesh: MESH = 40 x 36 x 36 = 51840
1538
InitMesh: (bp) = 20 x 18 x 18 = 6480
1539
InitMesh: Mesh cutoff (required, used) = 60.000 61.543 Ry
1540
ExtMesh (bp) on 0 = 60 x 45 x 41 = 110700
1463
1541
New grid distribution: 2
1464
1 1: 13 1: 10 1: 11
1465
2 14: 18 1: 10 1: 11
1466
3 13: 18 1: 9 12: 18
1467
4 1: 12 1: 9 12: 18
1468
5 1: 11 11: 18 1: 11
1469
6 12: 18 11: 18 1: 11
1470
7 12: 18 10: 18 12: 18
1471
8 1: 11 10: 18 12: 18
1542
1 1: 13 1: 11 1: 11
1543
2 14: 20 11: 18 1: 11
1544
3 14: 20 1: 8 12: 18
1545
4 1: 13 1: 10 12: 18
1546
5 1: 13 12: 18 1: 11
1547
6 14: 20 1: 10 1: 11
1548
7 14: 20 9: 18 12: 18
1549
8 1: 13 11: 18 12: 18
1472
1550
New grid distribution: 3
1473
1 1: 11 1: 10 1: 10
1474
2 12: 18 1: 10 1: 10
1475
3 10: 18 10: 18 11: 18
1476
4 1: 9 1: 9 11: 18
1477
5 1: 9 11: 18 1: 10
1478
6 10: 18 11: 18 1: 10
1479
7 1: 9 10: 18 11: 18
1480
8 10: 18 1: 9 11: 18
1551
1 1: 11 1: 12 1: 10
1552
2 12: 20 1: 9 1: 9
1553
3 1: 11 1: 9 11: 18
1554
4 12: 20 11: 18 10: 18
1555
5 12: 20 10: 18 1: 9
1556
6 1: 11 13: 18 1: 10
1557
7 12: 20 1: 10 10: 18
1558
8 1: 11 10: 18 11: 18
1481
1559
Setting up quadratic distribution...
1482
ExtMesh (bp) on 0 = 49 x 50 x 47 = 115150
1483
PhiOnMesh: Number of (b)points on node 0 = 1430
1484
PhiOnMesh: nlist on node 0 = 13275
1485
1486
siesta: Eharris(eV) = -1132.842147
1487
1488
1489
siesta: Eharris(eV) = -1132.842147
1490
1491
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1492
Geom step, scf iteration, dmax: 4 1 1.819543
1560
ExtMesh (bp) on 0 = 53 x 47 x 47 = 117077
1561
PhiOnMesh: Number of (b)points on node 0 = 1573
1562
PhiOnMesh: nlist on node 0 = 12425
1563
1564
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1565
scf: 1 -1021.589781 -1021.432800 -1021.432800 0.102832 -4.273661 0.278632
1566
scf: 2 -1021.411645 -1021.444341 -1021.444341 0.025482 -4.307065 0.445977
1567
scf: 3 -1021.474320 -1021.466172 -1021.466172 0.011601 -4.281796 0.040346
1568
scf: 4 -1021.468184 -1021.467320 -1021.467320 0.003978 -4.292690 0.010391
1569
scf: 5 -1021.467335 -1021.467328 -1021.467328 0.000396 -4.295402 0.004536
1570
scf: 6 -1021.467330 -1021.467329 -1021.467329 0.000236 -4.298021 0.001139
1571
scf: 7 -1021.467330 -1021.467330 -1021.467330 0.000046 -4.298682 0.000479
1572
1573
SCF Convergence by DM+H criterion
1574
max |DM_out - DM_in| : 0.0000463061
1575
max |H_out - H_in| (eV) : 0.0004788565
1576
SCF cycle converged after 7 iterations
1493
1577
1494
1578
Using DM_out to compute the final energy and forces
1495
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 44
1579
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
1580
1581
siesta: E_KS(eV) = -1021.4673
1496
1582
1497
1583
zmatrix: Atomic forces (eV/Ang ; eV/deg )
1498
1584
zmatrix: (No information if symbols are used)
1510
1596
1511
1597
1512
1598
Variable forces (eV/Ang ; eV/deg )
1513
X -1.3845384892544181
1514
Y 4.8226740745543499E-002
1515
Z 0.98235353746301124
1516
THETA -6.4660979509489056E-004
1517
PHI -3.0708641278014137E-004
1518
TAU 2.5402683931459062E-004
1519
X2 7.9348414899702832E-002
1520
Y2 2.0302333921537272E-002
1521
Z2 1.9434404486369638E-002
1522
SiX -42.323542982332363
1599
X -0.86448281848775455
1600
Y 6.0907078435822569E-002
1601
Z 0.90501512467487755
1602
THETA 3.4630895500117035E-004
1603
PHI -4.9283485568390529E-004
1604
TAU 9.8910733357089305E-004
1605
X2 6.1353372991405650E-003
1606
Y2 7.7113537542139845E-004
1607
Z2 -5.2016749594446562E-002
1608
SiX -8.5071753493166522
1523
1609
1524
1610
siesta: Atomic forces (eV/Ang):
1525
1 -1.196623 0.919487 1.066337
1526
2 -0.213888 -0.513094 -0.044660
1527
3 0.025972 -0.358166 -0.039324
1528
4 -0.034803 0.946186 -0.080349
1529
5 0.027570 -0.410222 0.077852
1530
6 0.086582 -0.515662 0.021931
1531
7 17.324691 -42.323543 18.651021
1532
8 -17.387254 42.186936 -18.767792
1533
----------------------------------------
1534
Tot -1.367753 -0.068078 0.885017
1535
----------------------------------------
1536
Max 42.323543
1537
Res 14.257717 sqrt( Sum f_i^2 / 3N )
1538
----------------------------------------
1539
Max 42.323543 constrained
1611
1 -0.876724 -0.987954 1.001731
1612
2 0.898407 0.457273 -0.064136
1613
3 -0.886165 0.591589 -0.032580
1614
4 -0.077851 -1.078800 -0.050279
1615
5 0.961993 0.551643 0.002944
1616
6 -0.878007 0.527928 -0.004682
1617
7 246.657646 -8.507175 266.418453
1618
8 -246.710385 8.287111 -266.492125
1619
----------------------------------------
1620
Tot -0.911086 -0.158386 0.779327
1621
----------------------------------------
1622
Max 266.492125
1623
Res 104.851534 sqrt( Sum f_i^2 / 3N )
1624
----------------------------------------
1625
Max 266.492125 constrained
1540
1626
1541
Stress-tensor-Voigt (kbar): 15.58 -111.68 4.94 63.66 68.74 -27.75
1542
(Free)E + p*V (eV/cell) -1116.0788
1543
Target enthalpy (eV/cell) -1125.6951
1627
Stress-tensor-Voigt (kbar): -372.21 -3.43 -423.98 12.68 13.79 -392.43
1628
(Free)E + p*V (eV/cell) -931.0755
1629
Target enthalpy (eV/cell) -1021.4673
1544
1630
1545
1631
siesta: Stress tensor (static) (eV/Ang**3):
1546
0.009726 0.039732 -0.017321
1547
0.039732 -0.069702 0.042906
1548
-0.017321 0.042906 0.003082
1632
-0.232313 0.007917 -0.244931
1633
0.007916 -0.002142 0.008609
1634
-0.244931 0.008609 -0.264624
1549
1635
1550
siesta: Pressure (static): 30.38526259 kBar
1636
siesta: Pressure (static): 266.54044778 kBar
1551
1637
1552
1638
siesta: Stress tensor (total) (eV/Ang**3):
1553
0.009726 0.039732 -0.017321
1554
0.039732 -0.069702 0.042906
1555
-0.017321 0.042906 0.003082
1556
1557
siesta: Pressure (total): 30.38526259 kBar
1558
1559
cgvc_zmatrix: Finished line minimization 1. Mean atomic displacement = 0.4155
1639
-0.232313 0.007917 -0.244931
1640
0.007916 -0.002142 0.008609
1641
-0.244931 0.008609 -0.264624
1642
1643
siesta: Pressure (total): 266.54044778 kBar
1560
1644
1561
1645
outcoor: Final (unrelaxed) atomic coordinates (Bohr):
1562
0.18400060 0.21988595 0.26066798 1 1 O
1563
1.62942206 1.30675836 0.26251062 2 2 H
1564
-1.22026762 1.35943098 0.26314290 2 3 H
1565
9.47237795 12.92027848 9.91694074 1 4 O
1566
10.91779942 14.00715089 9.91878338 2 5 H
1567
8.06810973 14.05982352 9.91941566 2 6 H
1568
14.40916744 15.41724489 15.05167458 3 7 Si
1646
0.18112277 0.20639366 0.26228726 1 1 O
1647
1.63672898 1.27939542 0.24189007 2 2 H
1648
-1.21205887 1.35931801 0.28095810 2 3 H
1649
9.84290505 13.57483490 10.26318333 1 4 O
1650
11.29851126 14.64783666 10.24278613 2 5 H
1651
8.44972341 14.72775925 10.28185416 2 6 H
1652
14.40916744 17.68350807 15.05167458 3 7 Si
1569
1653
13.46430400 17.71618948 14.03122207 3 8 Si
1570
1654
1571
1655
zmatrix: Z-matrix coordinates: (Ang ; deg )
1572
1656
zmatrix: (Fractional coordinates have been converted to cartesian)
1573
1657
molecule 1 ( 3 atoms)
1574
0.07267802 0.12081098 0.16569690
1575
0.95699700 89.74827708 36.82105849
1576
0.95699700 104.00000000 89.87404571
1658
0.09589943 0.10924383 0.13860083
1659
0.95699700 90.63922165 36.40238543
1660
0.95699700 104.00000000 89.55631991
1577
1661
molecule 2 ( 3 atoms)
1578
5.17197634 7.38044561 5.44098448
1579
0.95699700 89.74827708 36.82105849
1580
0.95699700 104.00000000 89.87404571
1662
5.20365692 7.17334997 5.42581506
1663
0.95699700 90.63922165 36.40238543
1664
0.95699700 104.00000000 89.55631991
1581
1665
cartesian block 1 ( 2 atoms)
1582
7.62500000 8.03571862 7.96500000
1666
7.62500000 8.26908686 7.96500000
1583
1667
7.12500000 9.37500000 7.42500000
1584
1668
1585
1669
1586
1670
Z-matrix Symbol Section -------
1587
1671
Variables
1588
X 7.2678015160284132E-002
1589
Y 0.12081098096511425
1590
Z 0.16569689595787948
1591
THETA 89.748277076279152
1592
PHI 36.821058492472609
1593
TAU 89.874045710321511
1594
X2 0.51237004601862912
1595
Y2 0.55688989771845154
1596
Z2 0.51376583093513684
1597
SiX 0.46157033978989837
1672
X 9.5899428765649053E-002
1673
Y 0.10924382952444263
1674
Z 0.13860083400826487
1675
THETA 90.639221646806405
1676
PHI 36.402385433754255
1677
TAU 89.556319905144321
1678
X2 0.49942175082505974
1679
Y2 0.49994120859448771
1680
Z2 0.49947837776986120
1681
SiX 0.45479521844884635
1598
1682
Constants
1599
1683
HO1 0.95699699999999988
1600
1684
HO2 0.95699699999999988
1601
1685
HOH 104.00000000000014
1602
SiZ 0.71183400771380567
1686
SiZ 0.69116258719689572
1603
1687
------------ End of Z-matrix Information
1604
1688
1605
1689
1606
1690
outcell: Unit cell vectors (Ang):
1607
8.088588 2.353922 1.189072
1608
0.743663 8.417654 1.161219
1609
1.194099 2.893653 8.145868
1691
8.280956 2.529411 1.275723
1692
0.848553 8.729678 1.276133
1693
1.288826 3.094792 8.310070
1610
1694
1611
outcell: Cell vector modules (Ang) : 8.507650 8.529852 8.726641
1612
outcell: Cell angles (23,13,12) (deg): 62.2100 69.3718 67.9782
1613
outcell: Cell volume (Ang**3) : 507.0594
1695
outcell: Cell vector modules (Ang) : 8.752121 8.863173 8.960807
1696
outcell: Cell angles (23,13,12) (deg): 60.8260 68.2180 66.6576
1697
outcell: Cell volume (Ang**3) : 543.3520
1614
1698
1615
1699
siesta: Program's energy decomposition (eV):
1616
siesta: Ebs = -348.928287
1700
siesta: Ebs = -304.460573
1617
1701
siesta: Eions = 2012.511081
1618
siesta: Ena = 482.519088
1619
siesta: Ekin = 856.055785
1620
siesta: Enl = -98.755617
1702
siesta: Ena = 570.406295
1703
siesta: Ekin = 801.426463
1704
siesta: Enl = -71.840278
1621
1705
siesta: Eso = 0.000000
1622
1706
siesta: Eldau = 0.000000
1623
siesta: DEna = -60.986840
1624
siesta: DUscf = 9.332051
1707
siesta: DEna = -17.076457
1708
siesta: DUscf = 3.022603
1625
1709
siesta: DUext = 0.000000
1626
siesta: Exc = -301.348456
1710
siesta: Enegf = 0.000000
1711
siesta: Exc = -294.894875
1627
1712
siesta: eta*DQ = 0.000000
1628
1713
siesta: Emadel = 0.000000
1629
1714
siesta: Emeta = 0.000000
1630
1715
siesta: Emolmec = 0.000000
1631
1716
siesta: Ekinion = 0.000000
1632
siesta: Eharris = -1132.842147
1633
siesta: Etot = -1125.695069
1634
siesta: FreeEng = -1125.695069
1717
siesta: Eharris = -1021.467330
1718
siesta: Etot = -1021.467330
1719
siesta: FreeEng = -1021.467330
1635
1720
1636
1721
siesta: Final energy (eV):
1637
siesta: Band Struct. = -348.928287
1638
siesta: Kinetic = 856.055785
1639
siesta: Hartree = 919.562327
1722
siesta: Band Struct. = -304.460573
1723
siesta: Kinetic = 801.426463
1724
siesta: Hartree = 891.288620
1640
1725
siesta: Eldau = 0.000000
1641
1726
siesta: Eso = 0.000000
1642
1727
siesta: Ext. field = 0.000000
1643
siesta: Exch.-corr. = -301.348456
1644
siesta: Ion-electron = -2521.994029
1645
siesta: Ion-ion = -77.970697
1728
siesta: Enegf = 0.000000
1729
siesta: Exch.-corr. = -294.894875
1730
siesta: Ion-electron = -2502.463449
1731
siesta: Ion-ion = 83.175912
1646
1732
siesta: Ekinion = 0.000000
1647
siesta: Total = -1125.695069
1648
siesta: Fermi = -7.084828
1733
siesta: Total = -1021.467330
1734
siesta: Fermi = -4.298682
1649
1735
1650
1736
siesta: Atomic forces (eV/Ang):
1651
siesta: 1 -1.196623 0.919487 1.066337
1652
siesta: 2 -0.213888 -0.513094 -0.044660
1653
siesta: 3 0.025972 -0.358166 -0.039324
1654
siesta: 4 -0.034803 0.946186 -0.080349
1655
siesta: 5 0.027570 -0.410222 0.077852
1656
siesta: 6 0.086582 -0.515662 0.021931
1657
siesta: 7 17.324691 -42.323543 18.651021
1658
siesta: 8 -17.387254 42.186936 -18.767792
1737
siesta: 1 -0.876724 -0.987954 1.001731
1738
siesta: 2 0.898407 0.457273 -0.064136
1739
siesta: 3 -0.886165 0.591589 -0.032580
1740
siesta: 4 -0.077851 -1.078800 -0.050279
1741
siesta: 5 0.961993 0.551643 0.002944
1742
siesta: 6 -0.878007 0.527928 -0.004682
1743
siesta: 7 246.657646 -8.507175 266.418453
1744
siesta: 8 -246.710385 8.287111 -266.492125
1659
1745
siesta: ----------------------------------------
1660
siesta: Tot -1.367753 -0.068078 0.885017
1746
siesta: Tot -0.911086 -0.158386 0.779327
1661
1747
1662
1748
siesta: Stress tensor (static) (eV/Ang**3):
1663
siesta: 0.009726 0.039732 -0.017321
1664
siesta: 0.039732 -0.069702 0.042906
1665
siesta: -0.017321 0.042906 0.003082
1749
siesta: -0.232313 0.007917 -0.244931
1750
siesta: 0.007916 -0.002142 0.008609
1751
siesta: -0.244931 0.008609 -0.264624
1666
1752
1667
1753
siesta: Constrained stress tensor (static) (eV/Ang**3):
1668
siesta: 0.009726 0.039732 -0.017321
1669
siesta: 0.039732 -0.069702 0.042906
1670
siesta: -0.017321 0.042906 0.003082
1754
siesta: -0.232313 0.007917 -0.244931
1755
siesta: 0.007917 -0.002142 0.008609
1756
siesta: -0.244931 0.008609 -0.264624
1671
1757
1672
siesta: Cell volume = 507.059448 Ang**3
1758
siesta: Cell volume = 543.351979 Ang**3
1673
1759
1674
1760
siesta: Pressure (static):
1675
1761
siesta: Solid Molecule Units
1676
siesta: 0.00020655 0.00021588 Ry/Bohr**3
1677
siesta: 0.01896478 0.01982091 eV/Ang**3
1678
siesta: 30.38526259 31.75694476 kBar
1679
(Free)E+ p_basis*V_orbitals = -1122.544231
1680
(Free)Eharris+ p_basis*V_orbitals = -1129.691309
1681
>> End of run: 2-JUL-2017 12:06:29
1762
siesta: 0.00181187 0.00178531 Ry/Bohr**3
1763
siesta: 0.16635966 0.16392091 eV/Ang**3
1764
siesta: 266.54044778 262.63308763 kBar
1765
(Free)E+ p_basis*V_orbitals = -1018.316492
1766
(Free)Eharris+ p_basis*V_orbitals = -1018.316492
1767
>> End of run: 5-NOV-2018 11:20:34
1682
1768
Job completed
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Version: 2.0.1