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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 1 MPI processes and 1 OpenMP threads.
Sun Mar 27 18:26:35 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphite4
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.000000000 0.000000000 2.0 2.0
2 C 2.840000000 0.000000000 0.000000000 2.0 2.0
3 C 0.710000000 1.229756000 0.000000000 2.0 2.0
4 C 2.130000000 1.229756000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
4.26000000000000 0.00000000000000 0.00000000000000
0.00000000000000 2.45951214674781 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 150.0000
Used cutoff energy (Ryd) for 3D-grids = 155.9491, 148.0298, 155.4621
Num. of grids of a-, b-, and c-axes = 32, 18, 75
Num.Grid1. 32
Num.Grid2. 18
Num.Grid3. 75
Cell_Volume = 707.058061397437 (Bohr^3)
GridVol = 0.016367084755 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.251569772230, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.258211334607, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.251963465144
|gtv_a| = 0.251569772230
|gtv_b| = 0.258211334607
|gtv_c| = 0.251963465144
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -6.143694467938
SCF= 2 NormRD= 0.825378479221 Uele= -6.147300911221
SCF= 3 NormRD= 0.176574055136 Uele= -7.961858684594
SCF= 4 NormRD= 0.176226329309 Uele= -7.961938002217
SCF= 5 NormRD= 0.175738707802 Uele= -7.960369177591
SCF= 6 NormRD= 0.175252435751 Uele= -7.958804688379
SCF= 7 NormRD= 0.002281732145 Uele= -7.394319351797
SCF= 8 NormRD= 0.000508819788 Uele= -7.397202529164
SCF= 9 NormRD= 0.000137288319 Uele= -7.395840219084
SCF= 10 NormRD= 0.000031719096 Uele= -7.395619473278
SCF= 11 NormRD= 0.000000207328 Uele= -7.395545817159
SCF= 12 NormRD= 0.000000002062 Uele= -7.395546286040
SCF= 13 NormRD= 0.000000001474 Uele= -7.395546281027
SCF= 14 NormRD= 0.000000000054 Uele= -7.395546281104
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -7.395546281104
Ukin. 16.946666857963
UH0. -205.149225762336
UH1. 0.050889696412
Una. -11.516265701448
Unl. -2.244592973851
Uxc0. -3.886833893790
Uxc1. -3.886833893790
Ucore. 186.366267826204
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -23.319927844636
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.117187500000
***********************************************************
***********************************************************
Eigenvalues (Hartree) of SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hatree) = -0.11718750000000
Number of States = 16.00000000000000
Eigenvalues
Up-spin Down-spin
kloop=0
k1= -0.40000 k2= -0.40000 k3= 0.00000
1 -0.71090501851186 -0.71090501851186
2 -0.67146181484747 -0.67146181484747
3 -0.58345539277689 -0.58345539277689
4 -0.54524712429444 -0.54524712429444
5 -0.39023853626615 -0.39023853626615
6 -0.35702109822668 -0.35702109822668
7 -0.24741276107335 -0.24741276107335
8 -0.21099294587973 -0.21099294587973
9 -0.02503150200425 -0.02503150200425
10 0.01847609344844 0.01847609344844
11 0.25585580208587 0.25585580208587
12 0.28676772337758 0.28676772337758
13 0.55133525824807 0.55133525824807
14 0.57421087083835 0.57421087083835
15 0.59788559639940 0.59788559639940
16 0.61509333801418 0.61509333801418
17 0.61873374827400 0.61873374827400
18 0.62106886902760 0.62106886902760
19 0.64797093381859 0.64797093381859
20 0.69710591981131 0.69710591981131
21 0.76711510801197 0.76711510801197
22 0.80634668034017 0.80634668034017
23 1.05253835155156 1.05253835155156
24 1.05541826761307 1.05541826761307
25 1.26339787136209 1.26339787136209
26 1.26941907519579 1.26941907519579
27 2.23037522997725 2.23037522997725
28 2.35419211337362 2.35419211337362
29 3.76632845172598 3.76632845172598
30 3.80301102486226 3.80301102486226
31 8.42458869695383 8.42458869695383
32 8.64375430164971 8.64375430164971
kloop=1
k1= -0.40000 k2= -0.20000 k3= 0.00000
1 -0.78623976882085 -0.78623976882085
2 -0.74405892147776 -0.74405892147776
3 -0.45642085555908 -0.45642085555908
4 -0.40307887804710 -0.40307887804710
5 -0.40182267657025 -0.40182267657025
6 -0.33741288137604 -0.33741288137604
7 -0.33015507717934 -0.33015507717934
8 -0.28030481237586 -0.28030481237586
9 0.07953301295412 0.07953301295412
10 0.16141274653657 0.16141274653657
11 0.29753552971326 0.29753552971326
12 0.35908033915427 0.35908033915427
13 0.40127198883660 0.40127198883660
14 0.41055927482769 0.41055927482769
15 0.54072885550442 0.54072885550442
16 0.55075257546117 0.55075257546117
17 0.56882310023363 0.56882310023363
18 0.58764546981789 0.58764546981789
19 0.59535446399038 0.59535446399038
20 0.65075990811726 0.65075990811726
21 0.96719607508263 0.96719607508263
22 1.01799837224238 1.01799837224238
23 1.05188009375344 1.05188009375344
24 1.12598336646787 1.12598336646787
25 1.42194793738628 1.42194793738628
26 1.45671988405661 1.45671988405661
27 2.36288230696306 2.36288230696306
28 2.71362564346091 2.71362564346091
29 3.64045688510299 3.64045688510299
30 3.98118045242948 3.98118045242948
31 6.27501692016179 6.27501692016179
32 6.32791661274267 6.32791661274267
kloop=2
k1= -0.40000 k2= -0.00000 k3= 0.00000
1 -0.81189796586908 -0.81189796586908
2 -0.76923799242315 -0.76923799242315
3 -0.44955549708124 -0.44955549708124
4 -0.36110297728393 -0.36110297728393
5 -0.35197950422837 -0.35197950422837
6 -0.33141254889662 -0.33141254889662
7 -0.31053354938090 -0.31053354938090
8 -0.29326909016361 -0.29326909016361
9 0.12172919960033 0.12172919960033
10 0.22255577500622 0.22255577500622
11 0.26138961699587 0.26138961699587
12 0.26747484146296 0.26747484146296
13 0.40442126253671 0.40442126253671
14 0.45604799905666 0.45604799905666
15 0.51635775690366 0.51635775690366
16 0.52231582218850 0.52231582218850
17 0.52994600341265 0.52994600341265
18 0.55654879015367 0.55654879015367
19 0.55782114139705 0.55782114139705
20 0.58638865927062 0.58638865927062
21 0.98663006654728 0.98663006654728
22 1.05632429228205 1.05632429228205
23 1.13057146224476 1.13057146224476
24 1.33643028072816 1.33643028072816
25 1.39372168574260 1.39372168574260
26 1.45430378361651 1.45430378361651
27 2.26364466506517 2.26364466506517
28 2.28773271349927 2.28773271349927
29 3.88764100065704 3.88764100065704
30 4.14259296125240 4.14259296125240
31 6.47691335653012 6.47691335653012
32 8.09081276677590 8.09081276677590
kloop=3
k1= -0.40000 k2= 0.20000 k3= 0.00000
1 -0.78624028023306 -0.78624028023306
2 -0.74405942231822 -0.74405942231822
3 -0.45642023466368 -0.45642023466368
4 -0.40307828830999 -0.40307828830999
5 -0.40182136281018 -0.40182136281018
6 -0.33741267322143 -0.33741267322143
7 -0.33015568249884 -0.33015568249884
8 -0.28030539203928 -0.28030539203928
9 0.07953387874366 0.07953387874366
10 0.16141393089437 0.16141393089437
11 0.29753611654362 0.29753611654362
12 0.35907987587188 0.35907987587188
13 0.40127182699485 0.40127182699485
14 0.41055760744570 0.41055760744570
15 0.54072799835840 0.54072799835840
16 0.55075223263538 0.55075223263538
17 0.56882268860920 0.56882268860920
18 0.58764528385734 0.58764528385734
19 0.59535389234259 0.59535389234259
20 0.65075888245912 0.65075888245912
21 0.96719734962599 0.96719734962599
22 1.01799843536343 1.01799843536343
23 1.05188051411854 1.05188051411854
24 1.12598764609830 1.12598764609830
25 1.42194874842568 1.42194874842568
26 1.45672246058606 1.45672246058606
27 2.36288234431794 2.36288234431794
28 2.71362172230626 2.71362172230626
29 3.64046072184024 3.64046072184024
30 3.98118393714451 3.98118393714451
31 6.27498240648602 6.27498240648602
32 6.32790931725719 6.32790931725719
kloop=4
k1= -0.40000 k2= 0.40000 k3= 0.00000
1 -0.71090599771893 -0.71090599771893
2 -0.67146270066711 -0.67146270066711
3 -0.58345410729679 -0.58345410729679
4 -0.54524575408383 -0.54524575408383
5 -0.39023888800375 -0.39023888800375
6 -0.35702083639573 -0.35702083639573
7 -0.24741371050843 -0.24741371050843
8 -0.21099348819121 -0.21099348819121
9 -0.02503069314242 -0.02503069314242
10 0.01847748013788 0.01847748013788
11 0.25585585177090 0.25585585177090
12 0.28676837277913 0.28676837277913
13 0.55133407235661 0.55133407235661
14 0.57421015432582 0.57421015432582
15 0.59788492705277 0.59788492705277
16 0.61509307075228 0.61509307075228
17 0.61873338482676 0.61873338482676
18 0.62106772944203 0.62106772944203
19 0.64797062636922 0.64797062636922
20 0.69710605159158 0.69710605159158
21 0.76711667441297 0.76711667441297
22 0.80634853419036 0.80634853419036
23 1.05253821454541 1.05253821454541
24 1.05541787418836 1.05541787418836
25 1.26339865641695 1.26339865641695
26 1.26942015993446 1.26942015993446
27 2.23037679735534 2.23037679735534
28 2.35419675631744 2.35419675631744
29 3.76632640687204 3.76632640687204
30 3.80301070255725 3.80301070255725
31 8.42456938931809 8.42456938931809
32 8.64374332695118 8.64374332695118
kloop=5
k1= -0.20000 k2= -0.40000 k3= 0.00000
1 -0.73567110783409 -0.73567110783409
2 -0.63014581104596 -0.63014581104596
3 -0.59576711233776 -0.59576711233776
4 -0.49517219352224 -0.49517219352224
5 -0.45419924688566 -0.45419924688566
6 -0.37214108801676 -0.37214108801676
7 -0.27190135755099 -0.27190135755099
8 -0.17309284697268 -0.17309284697268
9 -0.05877367916100 -0.05877367916100
10 0.06104634944085 0.06104634944085
11 0.29161892967946 0.29161892967946
12 0.36169709823701 0.36169709823701
13 0.48868219334000 0.48868219334000
14 0.51314202827591 0.51314202827591
15 0.58110588487654 0.58110588487654
16 0.59209371740771 0.59209371740771
17 0.59947204498807 0.59947204498807
18 0.63582205222581 0.63582205222581
19 0.74912610739332 0.74912610739332
20 0.75549069080468 0.75549069080468
21 0.76537869649438 0.76537869649438
22 0.89566869506403 0.89566869506403
23 1.03339196673141 1.03339196673141
24 1.07610596836671 1.07610596836671
25 1.24762226414828 1.24762226414828
26 1.34769301953249 1.34769301953249
27 2.42841825213731 2.42841825213731
28 2.81439222991044 2.81439222991044
29 3.60421352075326 3.60421352075326
30 3.75442792138613 3.75442792138613
31 7.44156440726652 7.44156440726652
32 8.01831603895798 8.01831603895798
kloop=6
k1= -0.20000 k2= -0.20000 k3= 0.00000
1 -0.81190071427585 -0.81190071427585
2 -0.68678763842247 -0.68678763842247
3 -0.53022271488357 -0.53022271488357
4 -0.44301480863385 -0.44301480863385
5 -0.36109905280327 -0.36109905280327
6 -0.35206980943820 -0.35206980943820
7 -0.29317522506438 -0.29317522506438
8 -0.21733419015218 -0.21733419015218
9 -0.00630820865898 -0.00630820865898
10 0.22256113148379 0.22256113148379
11 0.26772430861185 0.26772430861185
12 0.36550106582076 0.36550106582076
13 0.40436837281977 0.40436837281977
14 0.45598459200804 0.45598459200804
15 0.46297944106925 0.46297944106925
16 0.52994030325890 0.52994030325890
17 0.55652185721358 0.55652185721358
18 0.59526002224759 0.59526002224759
19 0.66400654172027 0.66400654172027
20 0.73450254569020 0.73450254569020
21 0.85327351541115 0.85327351541115
22 1.03773127726472 1.03773127726472
23 1.13050388899317 1.13050388899317
24 1.32000055355959 1.32000055355959
25 1.39375136650328 1.39375136650328
26 1.45424614417163 1.45424614417163
27 2.26423650754588 2.26423650754588
28 2.88871288116946 2.88871288116946
29 3.50002747095981 3.50002747095981
30 4.14305835373469 4.14305835373469
31 6.47169303432993 6.47169303432993
32 7.35442546802514 7.35442546802514
kloop=7
k1= -0.20000 k2= -0.00000 k3= 0.00000
1 -0.83770886391208 -0.83770886391208
2 -0.71093705415982 -0.71093705415982
3 -0.54513917442037 -0.54513917442037
4 -0.39260255496342 -0.39260255496342
5 -0.35710642653955 -0.35710642653955
6 -0.26984941178309 -0.26984941178309
7 -0.25372775333081 -0.25372775333081
8 -0.24742642486386 -0.24742642486386
9 0.01845539300576 0.01845539300576
10 0.25549429882160 0.25549429882160
11 0.26337423583369 0.26337423583369
12 0.29191089115101 0.29191089115101
13 0.30068141490495 0.30068141490495
14 0.42142829378764 0.42142829378764
15 0.51400230041530 0.51400230041530
16 0.54624776379453 0.54624776379453
17 0.57432952319540 0.57432952319540
18 0.59785246683739 0.59785246683739
19 0.61874868047660 0.61874868047660
20 0.62111134425619 0.62111134425619
21 0.80646116320522 0.80646116320522
22 1.05270356989930 1.05270356989930
23 1.26335326712357 1.26335326712357
24 1.45093272055241 1.45093272055241
25 1.65918771675260 1.65918771675260
26 2.22921912879035 2.22921912879035
27 2.32310163118394 2.32310163118394
28 2.49543595303279 2.49543595303279
29 3.55631463727105 3.55631463727105
30 3.80259173101856 3.80259173101856
31 4.28154431639830 4.28154431639830
32 8.65166781773465 8.65166781773465
kloop=8
k1= -0.20000 k2= 0.20000 k3= 0.00000
1 -0.81190122967067 -0.81190122967067
2 -0.68678811663181 -0.68678811663181
3 -0.53022290635697 -0.53022290635697
4 -0.44301355613256 -0.44301355613256
5 -0.36109967579469 -0.36109967579469
6 -0.35206839557073 -0.35206839557073
7 -0.29317460699960 -0.29317460699960
8 -0.21733475891514 -0.21733475891514
9 -0.00630763949299 -0.00630763949299
10 0.22256246984155 0.22256246984155
11 0.26772434078539 0.26772434078539
12 0.36549930599338 0.36549930599338
13 0.40436662467706 0.40436662467706
14 0.45598381894377 0.45598381894377
15 0.46298061279823 0.46298061279823
16 0.52993997675903 0.52993997675903
17 0.55652154721139 0.55652154721139
18 0.59526033192092 0.59526033192092
19 0.66400560594646 0.66400560594646
20 0.73450148684826 0.73450148684826
21 0.85327312216238 0.85327312216238
22 1.03773112071649 1.03773112071649
23 1.13050614237789 1.13050614237789
24 1.32000102597786 1.32000102597786
25 1.39376084062634 1.39376084062634
26 1.45424837710892 1.45424837710892
27 2.26423639402633 2.26423639402633
28 2.88870155032525 2.88870155032525
29 3.50003411512421 3.50003411512421
30 4.14306204387213 4.14306204387213
31 6.47164898299391 6.47164898299391
32 7.35442798887683 7.35442798887683
kloop=9
k1= -0.20000 k2= 0.40000 k3= 0.00000
1 -0.73567210598096 -0.73567210598096
2 -0.63014557879408 -0.63014557879408
3 -0.59576694013318 -0.59576694013318
4 -0.49517085128870 -0.49517085128870
5 -0.45419992571776 -0.45419992571776
6 -0.37214021064802 -0.37214021064802
7 -0.27190247266353 -0.27190247266353
8 -0.17309251310876 -0.17309251310876
9 -0.05877395621648 -0.05877395621648
10 0.06104800100293 0.06104800100293
11 0.29161840495868 0.29161840495868
12 0.36169796568583 0.36169796568583
13 0.48868173591047 0.48868173591047
14 0.51314157222431 0.51314157222431
15 0.58110549107678 0.58110549107678
16 0.59209268334124 0.59209268334124
17 0.59947169588725 0.59947169588725
18 0.63582010288201 0.63582010288201
19 0.74912697566934 0.74912697566934
20 0.75549085200801 0.75549085200801
21 0.76537923119552 0.76537923119552
22 0.89567096354057 0.89567096354057
23 1.03339207168185 1.03339207168185
24 1.07610622896288 1.07610622896288
25 1.24762183496436 1.24762183496436
26 1.34769376501250 1.34769376501250
27 2.42841531387966 2.42841531387966
28 2.81439757604398 2.81439757604398
29 3.60421122172081 3.60421122172081
30 3.75443087119806 3.75443087119806
31 7.44156060822525 7.44156060822525
32 8.01831338785410 8.01831338785410
kloop=10
k1= 0.00000 k2= -0.40000 k3= 0.00000
1 -0.74404830431744 -0.74404830431744
2 -0.62630479218813 -0.62630479218813
3 -0.56412838621393 -0.56412838621393
4 -0.50403080006623 -0.50403080006623
5 -0.45662344174480 -0.45662344174480
6 -0.40286697014618 -0.40286697014618
7 -0.28029910800887 -0.28029910800887
8 -0.15374771381732 -0.15374771381732
9 -0.07471580196147 -0.07471580196147
10 0.07953958765585 0.07953958765585
11 0.35891390310814 0.35891390310814
12 0.40160920718142 0.40160920718142
13 0.44301529816101 0.44301529816101
14 0.45506884662657 0.45506884662657
15 0.55825085056623 0.55825085056623
16 0.58765534878422 0.58765534878422
17 0.59529638432843 0.59529638432843
18 0.65058488025772 0.65058488025772
19 0.75096804502541 0.75096804502541
20 0.79431154570348 0.79431154570348
21 0.81709417600196 0.81709417600196
22 0.96730428903489 0.96730428903489
23 1.01778803838692 1.01778803838692
24 1.09417916594245 1.09417916594245
25 1.21706907386886 1.21706907386886
26 1.42212727777078 1.42212727777078
27 2.71340928899236 2.71340928899236
28 3.25067555231121 3.25067555231121
29 3.34072631755430 3.34072631755430
30 3.64103814820554 3.64103814820554
31 6.33018591508795 6.33018591508795
32 7.89351416941438 7.89351416941438
kloop=11
k1= 0.00000 k2= -0.20000 k3= 0.00000
1 -0.82050163756514 -0.82050163756514
2 -0.63039336609897 -0.63039336609897
3 -0.59542571606305 -0.59542571606305
4 -0.45430897520502 -0.45430897520502
5 -0.37148008602356 -0.37148008602356
6 -0.32104818768076 -0.32104818768076
7 -0.28994517397270 -0.28994517397270
8 -0.17310595704102 -0.17310595704102
9 -0.05877628058440 -0.05877628058440
10 0.24551437393490 0.24551437393490
11 0.28534723460287 0.28534723460287
12 0.34897215431644 0.34897215431644
13 0.36152399684789 0.36152399684789
14 0.45340902222289 0.45340902222289
15 0.51326425590455 0.51326425590455
16 0.52524878670441 0.52524878670441
17 0.54971186731264 0.54971186731264
18 0.58104313081444 0.58104313081444
19 0.74896910409918 0.74896910409918
20 0.75567621053040 0.75567621053040
21 0.76544591013916 0.76544591013916
22 1.07637770684633 1.07637770684633
23 1.16425310507217 1.16425310507217
24 1.24741860370658 1.24741860370658
25 1.57642609910973 1.57642609910973
26 1.60646703218408 1.60646703218408
27 2.29287908611331 2.29287908611331
28 2.81270131684447 2.81270131684447
29 3.60509657165521 3.60509657165521
30 4.08911802722560 4.08911802722560
31 4.88943856196121 4.88943856196121
32 8.01755651788023 8.01755651788023
kloop=12
k1= 0.00000 k2= -0.00000 k3= 0.00000
1 -0.84627653890445 -0.84627653890445
2 -0.65266980431366 -0.65266980431366
3 -0.61643269668455 -0.61643269668455
4 -0.40324119899116 -0.40324119899116
5 -0.36604835083276 -0.36604835083276
6 -0.23511744571729 -0.23511744571729
7 -0.23495563326441 -0.23495563326441
8 -0.20640374519993 -0.20640374519993
9 -0.03749365374083 -0.03749365374083
10 0.25350814408719 0.25350814408719
11 0.25555860532416 0.25555860532416
12 0.25568815353309 0.25568815353309
13 0.31527671648015 0.31527671648015
14 0.41690837029625 0.41690837029625
15 0.50899464636346 0.50899464636346
16 0.54582305462649 0.54582305462649
17 0.60140593121207 0.60140593121207
18 0.63006900934005 0.63006900934005
19 0.63033761597701 0.63033761597701
20 0.66144944429986 0.66144944429986
21 0.73640733458180 0.73640733458180
22 1.06094945122779 1.06094945122779
23 1.23590670724762 1.23590670724762
24 1.98729161235153 1.98729161235153
25 1.98846964656466 1.98846964656466
26 2.15887250677475 2.15887250677475
27 2.34302802074701 2.34302802074701
28 2.34333724222863 2.34333724222863
29 3.83503307889004 3.83503307889004
30 4.01170161727739 4.01170161727739
31 4.25176815553358 4.25176815553358
32 9.17177355158898 9.17177355158898
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 C 2.000000000 2.000000000 4.000000000 0.000000000
2 C 2.000000000 2.000000000 4.000000000 0.000000000
3 C 2.000000000 2.000000000 4.000000000 0.000000000
4 C 2.000000000 2.000000000 4.000000000 0.000000000
Sum of MulP: up = 8.00000 down = 8.00000
total= 16.00000 ideal(neutral)= 16.00000
Decomposed Mulliken populations
1 C Up spin Down spin Sum Diff
multiple
s 0 0.558981225 0.558981225 1.117962450 0.000000000
sum over m 0.558981225 0.558981225 1.117962450 0.000000000
s 1 0.009486498 0.009486498 0.018972996 0.000000000
sum over m 0.009486498 0.009486498 0.018972996 0.000000000
sum over m+mul 0.568467723 0.568467723 1.136935446 0.000000000
px 0 0.450270799 0.450270799 0.900541598 0.000000000
py 0 0.450738682 0.450738682 0.901477363 0.000000000
pz 0 0.507998776 0.507998776 1.015997551 0.000000000
sum over m 1.409008256 1.409008256 2.818016512 0.000000000
px 1 0.015045476 0.015045476 0.030090952 0.000000000
py 1 0.015477321 0.015477321 0.030954641 0.000000000
pz 1 -0.007998776 -0.007998776 -0.015997551 0.000000000
sum over m 0.022524021 0.022524021 0.045048042 0.000000000
sum over m+mul 1.431532277 1.431532277 2.863064554 0.000000000
2 C Up spin Down spin Sum Diff
multiple
s 0 0.558981225 0.558981225 1.117962450 0.000000000
sum over m 0.558981225 0.558981225 1.117962450 0.000000000
s 1 0.009486498 0.009486498 0.018972996 0.000000000
sum over m 0.009486498 0.009486498 0.018972996 0.000000000
sum over m+mul 0.568467723 0.568467723 1.136935446 0.000000000
px 0 0.450270799 0.450270799 0.900541597 0.000000000
py 0 0.450738682 0.450738682 0.901477364 0.000000000
pz 0 0.507998776 0.507998776 1.015997551 0.000000000
sum over m 1.409008256 1.409008256 2.818016512 0.000000000
px 1 0.015045476 0.015045476 0.030090952 0.000000000
py 1 0.015477321 0.015477321 0.030954641 0.000000000
pz 1 -0.007998776 -0.007998776 -0.015997551 0.000000000
sum over m 0.022524021 0.022524021 0.045048042 0.000000000
sum over m+mul 1.431532277 1.431532277 2.863064554 0.000000000
3 C Up spin Down spin Sum Diff
multiple
s 0 0.558981225 0.558981225 1.117962450 0.000000000
sum over m 0.558981225 0.558981225 1.117962450 0.000000000
s 1 0.009486498 0.009486498 0.018972996 0.000000000
sum over m 0.009486498 0.009486498 0.018972996 0.000000000
sum over m+mul 0.568467723 0.568467723 1.136935446 0.000000000
px 0 0.450270799 0.450270799 0.900541597 0.000000000
py 0 0.450738682 0.450738682 0.901477364 0.000000000
pz 0 0.507998776 0.507998776 1.015997551 0.000000000
sum over m 1.409008256 1.409008256 2.818016512 0.000000000
px 1 0.015045476 0.015045476 0.030090952 0.000000000
py 1 0.015477321 0.015477321 0.030954641 0.000000000
pz 1 -0.007998776 -0.007998776 -0.015997551 0.000000000
sum over m 0.022524021 0.022524021 0.045048042 0.000000000
sum over m+mul 1.431532277 1.431532277 2.863064554 0.000000000
4 C Up spin Down spin Sum Diff
multiple
s 0 0.558981225 0.558981225 1.117962450 0.000000000
sum over m 0.558981225 0.558981225 1.117962450 0.000000000
s 1 0.009486498 0.009486498 0.018972996 0.000000000
sum over m 0.009486498 0.009486498 0.018972996 0.000000000
sum over m+mul 0.568467723 0.568467723 1.136935446 0.000000000
px 0 0.450270799 0.450270799 0.900541598 0.000000000
py 0 0.450738682 0.450738682 0.901477363 0.000000000
pz 0 0.507998776 0.507998776 1.015997551 0.000000000
sum over m 1.409008256 1.409008256 2.818016512 0.000000000
px 1 0.015045476 0.015045476 0.030090952 0.000000000
py 1 0.015477321 0.015477321 0.030954641 0.000000000
pz 1 -0.007998776 -0.007998776 -0.015997551 0.000000000
sum over m 0.022524021 0.022524021 0.045048042 0.000000000
sum over m+mul 1.431532277 1.431532277 2.863064554 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.00004515
Dx Dy Dz
Total -0.00004144 -0.00001794 0.00000000
Core 109.12885846 47.25417904 0.00000000
Electron -109.12889990 -47.25419698 0.00000000
Back ground -0.00000000 -0.00000000 0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
4
1 C 0.00000 0.00000 0.00000 -0.003738391721 -0.000000155520 -0.000000000000
2 C 2.84000 0.00000 0.00000 0.003738391723 0.000000019176 -0.000000000000
3 C 0.71000 1.22976 0.00000 0.003738391722 0.000000155520 -0.000000000000
4 C 2.13000 1.22976 0.00000 -0.003738391721 -0.000000019176 0.000000000000
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.00000000000000 0.00000000000000 0.00000000000000
2 C 0.66666666666667 0.00000000000000 0.00000000000000
3 C 0.16666666666667 0.49999997016729 0.00000000000000
4 C 0.50000000000000 0.49999997016729 0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 15.175
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 15.175 0 15.175
readfile = 0 3.759 0 3.759
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 0.187 0 0.187
DFT = 0 10.821 0 10.821
*** In DFT ***
Set_OLP_Kin = 0 1.007 0 1.007
Set_Nonlocal = 0 2.956 0 2.956
Set_ProExpn_VNA = 0 1.610 0 1.610
Set_Hamiltonian = 0 0.976 0 0.976
Poisson = 0 0.062 0 0.062
Diagonalization = 0 0.687 0 0.687
Mixing_DM = 0 0.014 0 0.014
Force = 0 0.825 0 0.825
Total_Energy = 0 2.012 0 2.012
Set_Aden_Grid = 0 0.020 0 0.020
Set_Orbitals_Grid = 0 0.039 0 0.039
Set_Density_Grid = 0 0.611 0 0.611
RestartFileDFT = 0 0.001 0 0.001
Mulliken_Charge = 0 0.001 0 0.001
FFT(2D)_Density = 0 0.000 0 0.000
Others = 0 0.002 0 0.002
|
