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1.56.2 pavane
exported
fgygi
Linux
pavane.ucdavis.edu
2013-08-27T17:21:51Z
pavane.ucdavis.edu
pavane.ucdavis.edu
[qbox] # Ge LDA band structure
[qbox]
[qbox] set cell 5.34 5.34 0 0 5.34 5.34 5.34 0 5.34
[qbox] species germanium Ge_BHS_LDA.xml
SpeciesCmd: defining species germanium as Ge_BHS_LDA.xml
Warning at file , line 0, char 0
Message: An exception occurred! Type:RuntimeException, Message:Warning: The primary document entity could not be opened. Id=/home/fgygi/sim/ge/ge2/bhs/species.xsd
species germanium:
Generated by bhs on 2012-10-19T14:47:15Z
Parameters from Bachelet, Hamann, Schlueter PRB26, 4199 (1982)
Ge Za=32 Zv=4 alpha_loc[]=2.28 0.91 c_loc[]=3.111 -2.111
lmax=2
l=0 alpha[]= 2.22 2.45 2.87
c[]= -4.2628 0.8653 0.0826 0.1446 0.0039 -0.0226
l=1 alpha[]= 1.79 2.29 2.72
c[]= -3.2382 0.5131 -0.1044 0.0547 0.0545 0.0175
l=2 alpha[]= 1.42 1.53 2.07
c[]= -3.2171 0.0215 0.0052 -0.0495 -0.0816 -0.0175
Ge
32
72.61000000
4
2
0
15
3.50000000
0.01000000
Semi-local potential with 15 quadrature points in [0.0, 3.500000]
local (within 1.e-6) beyond r = 4.010000
local (within 1.e-5) beyond r = 3.770000
local (within 1.e-4) beyond r = 3.500000
local (within 1.e-3) beyond r = 3.180000
rcps_ = 1.500000
[qbox] atom Ge1 germanium 1.3350 1.3350 1.3350
[qbox] atom Ge2 germanium -1.3350 -1.3350 -1.3350
[qbox] set ecut 30
[qbox] kp12fcc.i
[qbox][kp12fcc.i] # Special point in the FCC Brillouin Zone
[qbox][kp12fcc.i] # A. Baldereschi, Phys. Rev. B7, 5212 (1973)
[qbox][kp12fcc.i] # 12-point set
[qbox][kp12fcc.i] kpoint delete 0 0 0
[qbox][kp12fcc.i]
[qbox][kp12fcc.i] kpoint add 0.45880 0.14765 0.31115 0.0833333333333333
[qbox][kp12fcc.i] kpoint add -0.16350 0.14765 -0.31115 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.45880 0.31115 0.14765 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.16350 0.31115 -0.14765 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.31115 0.45880 0.14765 0.0833333333333333
[qbox][kp12fcc.i] kpoint add -0.31115 -0.16350 0.14765 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.14765 0.45880 0.31115 0.0833333333333333
[qbox][kp12fcc.i] kpoint add -0.14765 0.16350 0.31115 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.14765 0.31115 0.45880 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.14765 -0.31115 -0.16350 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.31115 0.14765 0.45880 0.0833333333333333
[qbox][kp12fcc.i] kpoint add 0.31115 -0.14765 0.16350 0.0833333333333333
[qbox][kp12fcc.i] End of command stream
[qbox] kp_gamma_x_l.i
[qbox][kp_gamma_x_l.i] # Gamma, X and L points in the FCC BZ
[qbox][kp_gamma_x_l.i]
[qbox][kp_gamma_x_l.i] # Gamma point
[qbox][kp_gamma_x_l.i] kpoint add 0.00 0.00 0.00 0.00
[qbox][kp_gamma_x_l.i] # X-point
[qbox][kp_gamma_x_l.i] kpoint add 0.50 0.00 0.50 0.00
[qbox][kp_gamma_x_l.i] # L-point
[qbox][kp_gamma_x_l.i] kpoint add 0.50 0.50 0.50 0.00
[qbox][kp_gamma_x_l.i] End of command stream
[qbox] set nempty 16
[qbox]
[qbox] set wf_dyn JD
[qbox] set ecutprec 5
[qbox]
[qbox] randomize_wf 0.1
[qbox] run 0 15 4
EnergyFunctional: np0v,np1v,np2v: 30 30 30
EnergyFunctional: vft->np012(): 27000
|
reciprocal lattice vectors
0.588313 0.588313 -0.588313
-0.588313 0.588313 0.588313
0.588313 -0.588313 0.588313
kpoint: 0.458800 0.147650 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.458800 0.311150 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.311150 0.458800 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 0.458800 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.147650 0.163500 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 0.311150 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.311150 0.147650 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.000000 0.000000 0.000000 weight: 0.000000
sdcontext: 2x1
basis size: 435
c dimensions: 444x20 (222x20 blocks)
kpoint: 0.500000 0.000000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 846
c dimensions: 846x20 (423x20 blocks)
kpoint: 0.500000 0.500000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 832
c dimensions: 832x20 (416x20 blocks)
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
1647.93897367
40.84081686
217.59602970
-4.17819785
BOSampleStepper::step: delta_e_int: 45.01901470
BOSampleStepper::step: delta_ehart: 0.00000000
142.93080954
-5.18454741
BOSampleStepper::step: delta_e_int: 1.00634957
BOSampleStepper::step: delta_ehart: 0.00000000
126.38830716
-5.24006888
BOSampleStepper::step: delta_e_int: 0.05552147
BOSampleStepper::step: delta_ehart: 0.00000000
-13.95108 -8.52611 -5.38635 -1.76453 -0.17728
1.91758 4.23258 5.26103 9.13388 11.45360
12.67617 13.55537 14.72533 16.18508 18.61365
19.51718 20.59204 24.00761 25.27480 31.41223
-13.38023 -10.01411 -5.91159 0.03764 0.66445
2.93288 4.46161 5.65674 8.94292 10.16567
11.45588 14.24071 15.51563 16.82481 18.37758
19.85697 24.21520 24.87279 27.26570 33.61618
-13.94533 -8.57576 -5.34974 -1.76018 -0.16238
1.91240 4.20975 5.15071 9.17378 11.42267
12.65646 13.37714 14.74334 16.07490 18.32696
19.63542 20.78405 23.65719 25.58888 28.79566
-13.36672 -10.04152 -5.91809 0.03098 0.73071
2.87660 4.29678 5.68033 8.80210 9.12880
10.34483 13.61652 14.65374 15.85421 19.35731
19.67217 22.00809 23.74139 25.46987 32.19089
-13.94832 -8.49015 -5.38394 -1.74545 -0.13298
1.88617 4.27438 5.31535 9.52976 11.38301
12.81055 14.11111 15.74937 18.51959 19.07264
23.27822 24.44672 25.61381 28.50492 32.42981
-13.35402 -10.07926 -5.89209 0.05362 0.70362
2.87866 4.36694 5.73346 8.78405 9.14582
10.30885 13.29474 14.40400 15.29927 16.47751
20.00556 23.49635 25.13420 30.83539 34.11320
-13.95413 -8.49774 -5.38935 -1.75180 -0.17211
1.84488 4.23368 5.34334 9.40756 11.16709
12.65629 13.31396 15.60824 17.07028 18.26887
19.56445 20.22733 24.08119 25.60679 32.30935
-13.35762 -10.08211 -5.86915 0.03120 0.72352
2.88869 4.45701 5.61375 8.80101 10.13139
12.14202 14.21941 15.26189 15.62277 18.13299
18.83981 20.04157 22.33900 24.25526 25.63762
-13.94119 -8.57049 -5.33625 -1.76240 -0.12585
1.93210 4.20709 5.21548 9.18861 11.41226
12.66274 13.75439 14.88063 16.15463 19.00215
20.60153 23.01274 23.87682 26.26567 33.46151
-13.36748 -10.02767 -5.88802 0.01196 0.74832
2.89515 4.32334 5.59212 8.84096 10.15269
11.85793 14.21191 14.85726 15.38500 17.51835
18.76787 20.32416 24.93736 31.48018 34.45894
-13.95042 -8.52483 -5.38601 -1.75342 -0.19837
1.94208 4.24409 5.25800 9.17069 11.44017
12.65873 13.26434 14.78616 16.14344 18.50348
19.71154 24.15124 27.58993 31.00173 33.71214
-13.37748 -10.00792 -5.93525 -0.00079 0.66370
2.90274 4.44886 5.65746 8.82497 10.11218
11.14827 13.96752 14.52258 15.37654 17.54747
20.20928 22.85616 24.62005 25.73711 28.28693
-15.12624 -4.04180 -3.96944 -2.63295 2.65296
3.48692 4.27408 5.98289 8.28916 10.48098
12.09591 12.20585 13.83309 23.37646 24.03674
26.17668 27.07046 28.18702 33.19350 34.88757
-12.70233 -10.72526 -5.79203 -1.15628 -0.86961
1.99286 7.58772 8.09242 10.92772 12.40923
12.70412 15.42498 16.56856 17.84837 18.99207
20.04741 20.75034 24.33079 28.27803 29.45387
-14.47920 -4.52792 -4.45521 -4.22056 -3.26256
1.60735 1.66268 6.99849 11.14886 11.22410
12.47741 13.94234 13.96372 14.78182 19.95985
22.39943 22.49467 25.29092 25.94694 27.53425
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
118.73591346
-6.68612454
110.66940452
-7.03043803
BOSampleStepper::step: delta_e_int: 0.34431348
BOSampleStepper::step: delta_ehart: 1.74411207
-12.03141 -6.84296 -3.72928 -2.79675 1.69477
2.78603 4.27594 6.10748 9.02552 10.78546
12.15814 13.26708 13.89699 15.84244 16.90375
18.32293 19.06825 21.58576 23.56196 25.00444
-11.69765 -7.93751 -4.24478 -1.14309 1.81833
2.90249 5.00418 5.87706 8.88285 10.00317
11.10311 13.50376 13.94486 16.07749 16.94587
19.01792 19.42951 22.80353 24.40291 25.13143
-12.02932 -6.85843 -3.70297 -2.80678 1.70845
2.78170 4.26731 6.09190 9.04062 10.81766
12.15765 13.27235 13.93061 15.90541 17.33681
19.04943 20.54651 21.88465 24.03120 25.24347
-11.69473 -7.94807 -4.23828 -1.13855 1.84046
2.88159 5.00103 5.85470 8.88379 9.89014
11.09957 13.39965 13.86793 16.01107 16.71986
19.06158 20.04805 22.21076 23.77392 24.97370
-12.03264 -6.84032 -3.71808 -2.80562 1.70650
2.77689 4.25806 6.10782 9.05823 10.79626
12.16755 13.38836 14.10737 15.96697 16.93450
18.80886 19.83780 22.97664 24.72026 27.37278
-11.69067 -7.95938 -4.23485 -1.13652 1.84242
2.87702 5.02431 5.87103 8.85902 9.88737
11.06705 13.38259 13.86144 15.72979 16.54674
19.16700 19.37682 23.10438 24.38816 25.29759
-12.03351 -6.83628 -3.72123 -2.80693 1.70514
2.76873 4.25984 6.12009 9.03716 10.84482
12.14739 13.37287 14.12388 15.73539 16.61383
18.20227 19.10972 22.88349 24.48983 28.29107
-11.69178 -7.95653 -4.23373 -1.14021 1.83889
2.88314 5.02151 5.87243 8.85607 10.17655
11.07673 13.63555 13.93601 15.75189 16.31254
18.37827 19.10368 22.12125 23.18734 24.77249
-12.02886 -6.86175 -3.69764 -2.80788 1.70667
2.78361 4.27022 6.08915 9.04450 10.79142
12.16573 13.27934 13.91206 15.89467 17.57714
18.99752 19.97488 21.91732 24.53313 25.12135
-11.69724 -7.93856 -4.24332 -1.14263 1.84262
2.88145 5.00218 5.85725 8.87606 10.11358
11.10729 13.50995 13.92083 15.73759 16.35313
18.38702 19.18714 23.54538 24.41346 26.74125
-12.03020 -6.85027 -3.72102 -2.79633 1.69022
2.79763 4.27375 6.10574 9.03659 10.79001
12.15931 13.25541 13.92723 15.92278 17.19484
19.03327 20.22404 23.21297 25.71965 26.86200
-11.69915 -7.93164 -4.25176 -1.14171 1.82171
2.89300 5.00341 5.87851 8.86485 9.98708
11.10572 13.44174 13.88902 15.74817 16.62513
18.85906 19.21962 22.23316 23.66392 24.83012
-13.52438 -1.85039 -1.81715 -1.39916 2.09776
2.17855 2.32270 2.65519 7.05398 9.78011
10.90289 11.49017 11.53403 13.30047 20.65967
25.16999 25.32192 27.00555 27.15412 29.84726
-10.54005 -9.20640 -4.16418 -2.25606 0.11872
1.32632 8.59011 8.81270 10.78272 11.58435
12.51079 13.72486 14.12253 15.04803 19.22362
19.48433 19.75993 20.62199 20.95932 26.01927
-12.32564 -5.77795 -2.71611 -2.68194 -1.24461
2.97411 2.99902 7.29124 11.17061 11.19044
11.58679 12.34318 13.03880 13.05817 18.77894
21.48446 22.23335 22.27258 25.94530 26.16527
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.92731795
112.51611564
-7.81378115
109.52986202
-7.96167403
BOSampleStepper::step: delta_e_int: 0.14789287
BOSampleStepper::step: delta_ehart: 0.72591904
108.61723746
-7.96947214
BOSampleStepper::step: delta_e_int: 0.00779812
BOSampleStepper::step: delta_ehart: 0.72591904
-10.68737 -6.32702 -3.15392 -1.89269 2.65647
3.36190 4.83317 6.84583 9.17944 10.56593
11.93700 13.49298 13.69278 16.02652 16.63463
18.60670 18.97327 22.39145 22.78463 24.58761
-10.75246 -6.05310 -3.21180 -2.08263 2.75561
3.25420 4.62046 6.92256 9.22094 10.65371
12.11702 13.55484 13.69814 16.02083 16.66330
18.73725 18.98760 22.03778 23.12951 24.51656
-10.68733 -6.32749 -3.15368 -1.89234 2.65657
3.36061 4.83356 6.84600 9.17998 10.56520
11.93860 13.49760 13.69198 16.02891 16.71343
18.89635 19.07573 22.50181 23.19452 24.53536
-10.75243 -6.05348 -3.21158 -2.08214 2.75602
3.25293 4.62055 6.92256 9.22150 10.64949
12.11670 13.53693 13.69628 16.00714 16.64003
18.75482 18.99140 22.46148 22.61999 24.47611
-10.68719 -6.32843 -3.15241 -1.89250 2.65575
3.36174 4.83382 6.84474 9.17993 10.56519
11.94014 13.51480 13.69459 16.05499 16.66952
18.80205 18.97538 22.56509 23.99438 24.88521
-10.75254 -6.05249 -3.21248 -2.08278 2.75721
3.25270 4.62069 6.92292 9.22053 10.65139
12.11644 13.53882 13.69675 16.00011 16.63358
18.63156 18.99956 22.05669 23.21566 24.58169
-10.68720 -6.32814 -3.15255 -1.89257 2.65487
3.36250 4.83367 6.84569 9.18020 10.57261
11.93762 13.51988 13.69456 16.03326 16.60565
18.57936 18.97165 22.50066 23.95365 25.02816
-10.75259 -6.05230 -3.21272 -2.08257 2.75648
3.25312 4.62036 6.92324 9.21995 10.65695
12.11651 13.56246 13.69999 16.00429 16.61979
18.58273 18.99032 22.40902 22.55724 24.48486
-10.68772 -6.32600 -3.15339 -1.89385 2.65603
3.36140 4.83214 6.84577 9.18053 10.56481
11.94028 13.49471 13.69260 16.03562 16.72026
18.74597 18.97617 22.51948 23.20595 24.54611
-10.75211 -6.05473 -3.21222 -2.08046 2.75528
3.25373 4.62202 6.92257 9.22061 10.65941
12.11569 13.56919 13.69460 16.00856 16.61970
18.59506 18.99770 22.19228 23.00060 24.63126
-10.68775 -6.32590 -3.15352 -1.89417 2.65647
3.36163 4.83195 6.84578 9.18006 10.56532
11.93989 13.49397 13.69261 16.03081 16.68742
18.86554 19.05376 22.70639 23.97238 24.94913
-10.75212 -6.05450 -3.21227 -2.08095 2.75565
3.25450 4.62160 6.92193 9.22014 10.65619
12.11644 13.55726 13.69707 16.01333 16.67009
18.63025 18.98971 21.94063 22.90918 24.52873
-12.52490 -0.17840 0.10447 0.33469 0.33801
2.77595 2.77988 3.00105 6.59688 9.79458
9.91927 11.12599 11.12757 11.36106 14.28184
26.04811 26.09596 26.29664 27.27573 27.47768
-8.87593 -8.51288 -2.87042 -2.74006 0.85054
1.13704 9.67731 9.68619 11.65885 11.70637
12.97399 13.08914 14.14990 14.34518 19.49520
19.57124 19.70638 19.89670 20.15913 21.23210
-10.28734 -7.78714 -1.12604 -1.12369 0.58209
4.13942 4.14197 7.52963 10.47457 10.93464
11.47629 11.47822 12.58476 12.58636 19.12212
20.79610 22.34443 22.38395 25.73739 26.01961
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.88203080 0.43424069
108.90449407
-7.98686663
108.59284622
-7.99979633
BOSampleStepper::step: delta_e_int: 0.01292970
BOSampleStepper::step: delta_ehart: 0.02116908
108.42593088
-7.99940573
BOSampleStepper::step: delta_e_int: 0.00039060
BOSampleStepper::step: delta_ehart: 0.02116908
-10.61185 -6.10148 -3.11173 -1.91581 2.78566
3.36623 4.78282 6.96716 9.24391 10.66987
12.08248 13.56045 13.71110 16.05652 16.66874
18.61632 18.99777 22.13977 22.61236 24.52102
-10.61873 -6.07354 -3.11378 -1.93805 2.79438
3.35736 4.75800 6.97543 9.24875 10.67879
12.10025 13.56416 13.71315 16.05808 16.67742
18.65088 18.99988 22.09667 22.90802 24.47089
-10.61185 -6.10150 -3.11169 -1.91569 2.78552
3.36587 4.78305 6.96733 9.24398 10.66972
12.08264 13.56060 13.71109 16.05662 16.68259
18.68163 18.99771 22.51388 22.62671 24.49942
-10.61873 -6.07356 -3.11374 -1.93793 2.79424
3.35706 4.75812 6.97561 9.24884 10.67841
12.10028 13.56230 13.71297 16.05500 16.67100
18.64846 19.00061 22.22382 22.53616 24.46553
-10.61192 -6.10132 -3.11125 -1.91620 2.78516
3.36619 4.78279 6.96713 9.24380 10.66982
12.08332 13.56287 13.71151 16.06074 16.67313
18.67795 18.99980 22.52836 23.45455 24.60843
-10.61867 -6.07373 -3.11410 -1.93762 2.79465
3.35703 4.75827 6.97578 9.24868 10.67844
12.09991 13.56213 13.71316 16.05418 16.66993
18.62595 19.00368 22.08567 22.99134 24.54676
-10.61192 -6.10132 -3.11125 -1.91621 2.78515
3.36635 4.78264 6.96714 9.24388 10.67044
12.08308 13.56449 13.71142 16.05763 16.66515
18.61393 18.99821 22.46620 23.54953 24.48488
-10.61867 -6.07373 -3.11411 -1.93762 2.79464
3.35700 4.75836 6.97577 9.24859 10.67869
12.09988 13.56400 13.71318 16.05486 16.66772
18.61403 19.00028 22.18050 22.54344 24.46946
-10.61191 -6.10132 -3.11153 -1.91600 2.78535
3.36605 4.78279 6.96729 9.24404 10.66995
12.08288 13.56076 13.71081 16.05694 16.68136
18.64692 18.99708 22.54225 22.65866 24.50570
-10.61868 -6.07374 -3.11392 -1.93762 2.79439
3.35694 4.75835 6.97576 9.24864 10.67939
12.10012 13.56771 13.71251 16.05594 16.66817
18.61991 19.00217 22.14382 22.81809 24.57843
-10.61190 -6.10130 -3.11157 -1.91610 2.78551
3.36628 4.78270 6.96711 9.24391 10.67004
12.08291 13.56090 13.71097 16.05775 16.68816
18.71488 19.00256 22.56979 23.32084 24.71404
-10.61867 -6.07372 -3.11396 -1.93773 2.79453
3.35726 4.75816 6.97557 9.24855 10.67880
12.10020 13.56430 13.71265 16.05636 16.67884
18.62970 19.00011 22.03049 22.78882 24.50364
-12.43018 0.22377 0.23951 0.27391 0.27443
2.89690 2.89801 2.91947 6.64353 9.81776
9.82355 11.20905 11.20936 11.24163 14.04870
25.97752 26.10084 26.22382 27.12097 27.50430
-8.60672 -8.57215 -2.74578 -2.73260 1.02249
1.05452 9.76045 9.76541 11.75852 11.76357
13.05601 13.07732 14.20088 14.22930 19.52829
19.63358 19.66319 19.69531 20.04554 20.19942
-10.35526 -7.32819 -1.09710 -1.09623 0.46562
4.09203 4.09217 7.45866 10.70591 11.21778
11.58313 11.58426 12.74290 12.74347 19.07849
20.91186 22.38067 22.40868 23.70367 25.91422
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.30704141 0.00396621 -0.01247034
108.78058533
-8.01662904
108.68806568
-8.02265490
BOSampleStepper::step: delta_e_int: 0.00602585
BOSampleStepper::step: delta_ehart: 0.01123158
108.62039788
-8.02284934
BOSampleStepper::step: delta_e_int: 0.00019444
BOSampleStepper::step: delta_ehart: 0.01123158
-10.55914 -6.02292 -3.07034 -1.88039 2.83157
3.40748 4.80364 7.02225 9.28429 10.72374
12.13645 13.59107 13.74095 16.08235 16.71110
18.64526 19.02419 22.09505 22.60899 24.50196
-10.55779 -6.02864 -3.06880 -1.87698 2.82879
3.41090 4.80832 7.02006 9.28403 10.72212
12.13193 13.58975 13.74064 16.08480 16.71298
18.65731 19.02321 22.10295 22.78855 24.46021
-10.55914 -6.02292 -3.07034 -1.88039 2.83158
3.40744 4.80369 7.02226 9.28428 10.72372
12.13646 13.59107 13.74094 16.08233 16.71327
18.66098 19.02404 22.32425 22.58276 24.48971
-10.55779 -6.02864 -3.06880 -1.87697 2.82880
3.41087 4.80835 7.02007 9.28403 10.72208
12.13192 13.58945 13.74062 16.08400 16.71130
18.65444 19.02343 22.14181 22.57874 24.46128
-10.55917 -6.02280 -3.07029 -1.88053 2.83154
3.40744 4.80360 7.02224 9.28423 10.72376
12.13668 13.59155 13.74103 16.08306 16.71173
18.66785 19.02489 22.49830 23.12880 24.55295
-10.55776 -6.02876 -3.06884 -1.87684 2.82885
3.41089 4.80837 7.02012 9.28411 10.72201
12.13175 13.58922 13.74063 16.08399 16.71108
18.64841 19.02452 22.09710 22.85443 24.52831
-10.55917 -6.02280 -3.07029 -1.88053 2.83154
3.40746 4.80358 7.02223 9.28424 10.72383
12.13665 13.59185 13.74102 16.08250 16.71037
18.64491 19.02449 22.43149 23.28165 24.39265
-10.55776 -6.02876 -3.06884 -1.87685 2.82885
3.41089 4.80838 7.02012 9.28410 10.72203
12.13174 13.58952 13.74064 16.08416 16.71055
18.64451 19.02335 22.12149 22.58283 24.46673
-10.55915 -6.02289 -3.07033 -1.88042 2.83157
3.40745 4.80366 7.02224 9.28426 10.72376
12.13652 13.59117 13.74091 16.08227 16.71371
18.65387 19.02402 22.38047 22.58579 24.49545
-10.55779 -6.02867 -3.06881 -1.87694 2.82882
3.41087 4.80837 7.02010 9.28404 10.72221
12.13188 13.59055 13.74057 16.08438 16.71070
18.64709 19.02390 22.13094 22.74429 24.55714
-10.55915 -6.02289 -3.07033 -1.88042 2.83156
3.40747 4.80364 7.02224 9.28426 10.72378
12.13654 13.59121 13.74095 16.08263 16.71705
18.68539 19.02576 22.58319 23.01287 24.65485
-10.55779 -6.02867 -3.06881 -1.87694 2.82881
3.41091 4.80832 7.02010 9.28405 10.72209
12.13189 13.58964 13.74058 16.08430 16.71332
18.65009 19.02327 22.05935 22.72237 24.49403
-12.37613 0.31452 0.31467 0.31486 0.32305
2.93709 2.94353 2.94371 6.68564 9.84102
9.84140 11.23259 11.23672 11.23698 14.07009
25.90862 26.09010 26.25554 26.94765 27.52881
-8.53375 -8.52622 -2.69334 -2.69149 1.06757
1.07436 9.81603 9.81816 11.81962 11.82252
13.10185 13.10402 14.22670 14.23530 19.55137
19.62761 19.67116 19.68630 19.99013 20.21495
-10.31899 -7.22572 -1.04862 -1.04836 0.48745
4.11020 4.11028 7.46959 10.78572 11.29805
11.63064 11.63103 12.78931 12.78945 19.09791
20.97185 22.38905 22.40136 22.92083 25.90404
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.78262857 0.16645681 0.01220594
108.65137867
-8.02116923
108.60069504
-8.02174117
BOSampleStepper::step: delta_e_int: 0.00057195
BOSampleStepper::step: delta_ehart: 0.00028483
108.56083634
-8.02170992
BOSampleStepper::step: delta_e_int: 0.00003126
BOSampleStepper::step: delta_ehart: 0.00028483
-10.55110 -6.01825 -3.06312 -1.87199 2.83744
3.41560 4.81391 7.02780 9.28994 10.73451
12.14306 13.59748 13.74810 16.08950 16.71737
18.64875 19.03155 22.06729 22.59938 24.47715
-10.55116 -6.01801 -3.06305 -1.87239 2.83743
3.41578 4.81382 7.02779 9.29004 10.73470
12.14298 13.59727 13.74814 16.08983 16.71784
18.65288 19.03147 22.07310 22.70492 24.43514
-10.55110 -6.01825 -3.06312 -1.87199 2.83745
3.41559 4.81392 7.02779 9.28993 10.73450
12.14306 13.59748 13.74809 16.08949 16.71777
18.65318 19.03151 22.18593 22.58569 24.46948
-10.55116 -6.01801 -3.06305 -1.87239 2.83743
3.41577 4.81383 7.02779 9.29004 10.73469
12.14298 13.59723 13.74813 16.08964 16.71745
18.65160 19.03154 22.09105 22.58380 24.44284
-10.55111 -6.01822 -3.06311 -1.87203 2.83743
3.41559 4.81391 7.02778 9.28991 10.73451
12.14312 13.59759 13.74812 16.08960 16.71745
18.65627 19.03178 22.42682 22.86980 24.50700
-10.55115 -6.01804 -3.06306 -1.87236 2.83745
3.41577 4.81382 7.02781 9.29007 10.73467
12.14292 13.59714 13.74814 16.08965 16.71738
18.64941 19.03192 22.06921 22.73820 24.49798
-10.55111 -6.01822 -3.06311 -1.87203 2.83743
3.41560 4.81390 7.02778 9.28991 10.73452
12.14312 13.59764 13.74812 16.08951 16.71721
18.64867 19.03169 22.35927 23.03684 24.32055
-10.55115 -6.01804 -3.06306 -1.87236 2.83745
3.41577 4.81383 7.02781 9.29007 10.73467
12.14292 13.59719 13.74814 16.08971 16.71729
18.64848 19.03152 22.07918 22.58664 24.45214
-10.55111 -6.01823 -3.06312 -1.87201 2.83745
3.41559 4.81391 7.02779 9.28992 10.73452
12.14308 13.59751 13.74809 16.08947 16.71802
18.65127 19.03151 22.23428 22.58852 24.47477
-10.55115 -6.01803 -3.06305 -1.87238 2.83744
3.41577 4.81384 7.02780 9.29004 10.73470
12.14296 13.59742 13.74812 16.08975 16.71734
18.64952 19.03169 22.09210 22.68343 24.52553
-10.55111 -6.01823 -3.06312 -1.87201 2.83744
3.41559 4.81390 7.02779 9.28993 10.73452
12.14309 13.59752 13.74810 16.08956 16.71885
18.66366 19.03217 22.56495 22.74595 24.60761
-10.55115 -6.01803 -3.06305 -1.87238 2.83743
3.41578 4.81383 7.02780 9.29005 10.73469
12.14296 13.59723 13.74812 16.08970 16.71792
18.65011 19.03148 22.04548 22.66274 24.47261
-12.36889 0.32360 0.32454 0.32562 0.32566
2.94576 2.94588 2.94595 6.70160 9.84379
9.84381 11.24066 11.24075 11.24102 14.09159
25.76354 26.02492 26.25415 26.74620 27.52041
-8.52261 -8.52241 -2.68651 -2.68613 1.07859
1.07870 9.82331 9.82362 11.83285 11.83300
13.10867 13.10980 14.23033 14.23267 19.56004
19.62467 19.67541 19.68991 19.96852 20.22058
-10.30773 -7.22745 -1.04093 -1.04087 0.50221
4.11666 4.11667 7.48451 10.79930 11.30085
11.63501 11.63513 12.79032 12.79036 19.10785
20.97770 22.33814 22.39831 22.72113 25.89247
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.46136484 0.04594419 -0.01549108
108.56441782
-8.02095591
108.53209686
-8.02114707
BOSampleStepper::step: delta_e_int: 0.00019116
BOSampleStepper::step: delta_ehart: 0.00000591
108.50601458
-8.02114506
BOSampleStepper::step: delta_e_int: 0.00000201
BOSampleStepper::step: delta_ehart: 0.00000591
108.48367973
-8.02115374
BOSampleStepper::step: delta_e_int: 0.00000868
BOSampleStepper::step: delta_ehart: 0.00000591
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73999
12.14702 13.60052 13.75158 16.09254 16.72025
18.65026 19.03516 22.04866 22.59323 24.44475
-10.54801 -6.01493 -3.06032 -1.86933 2.84072
3.41839 4.81748 7.03064 9.29248 10.74001
12.14702 13.60053 13.75155 16.09246 16.72028
18.65142 19.03521 22.05149 22.64842 24.40294
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73999
12.14702 13.60052 13.75158 16.09254 16.72030
18.65112 19.03515 22.09818 22.58693 24.44166
-10.54801 -6.01493 -3.06032 -1.86934 2.84072
3.41839 4.81748 7.03064 9.29248 10.74001
12.14701 13.60052 13.75155 16.09244 16.72021
18.65100 19.03522 22.05910 22.58602 24.41964
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73999
12.14703 13.60053 13.75158 16.09255 16.72026
18.65233 19.03522 22.30631 22.71041 24.45672
-10.54801 -6.01493 -3.06032 -1.86933 2.84072
3.41839 4.81748 7.03064 9.29249 10.74001
12.14701 13.60051 13.75155 16.09244 16.72020
18.65047 19.03532 22.04972 22.66693 24.45902
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73999
12.14703 13.60053 13.75158 16.09254 16.72023
18.65026 19.03521 22.26882 22.82739 24.26140
-10.54801 -6.01493 -3.06032 -1.86933 2.84072
3.41839 4.81748 7.03064 9.29249 10.74001
12.14701 13.60051 13.75155 16.09245 16.72019
18.65028 19.03521 22.05387 22.58759 24.42455
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73998
12.14702 13.60052 13.75158 16.09254 16.72036
18.65082 19.03516 22.12733 22.58884 24.44506
-10.54801 -6.01492 -3.06032 -1.86934 2.84072
3.41839 4.81748 7.03064 9.29248 10.74001
12.14701 13.60054 13.75155 16.09245 16.72020
18.65056 19.03526 22.06411 22.64052 24.48563
-10.54803 -6.01489 -3.06020 -1.86949 2.84061
3.41854 4.81744 7.03059 9.29251 10.73998
12.14702 13.60052 13.75158 16.09255 16.72047
18.65407 19.03534 22.42546 22.61024 24.54826
-10.54801 -6.01492 -3.06032 -1.86933 2.84072
3.41839 4.81748 7.03064 9.29248 10.74001
12.14701 13.60052 13.75155 16.09244 16.72029
18.65068 19.03521 22.03738 22.62735 24.44196
-12.36580 0.32736 0.32847 0.32847 0.32877
2.94760 2.94761 2.94796 6.70917 9.84497
9.84497 11.24320 11.24321 11.24330 14.10280
25.57484 25.94046 26.23996 26.56343 27.49508
-8.51937 -8.51934 -2.68382 -2.68362 1.08215
1.08217 9.82596 9.82630 11.83830 11.83840
13.11211 13.11222 14.23157 14.23214 19.56414
19.62527 19.67751 19.69089 19.94251 20.22064
-10.30479 -7.22392 -1.03839 -1.03838 0.50622
4.11846 4.11846 7.49046 10.80745 11.30443
11.63735 11.63737 12.79212 12.79213 19.11145
20.98065 22.30205 22.39243 22.65878 25.85150
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.06302532 0.01274403 0.00001509
108.46541716
-8.02126084
108.44620487
-8.02127165
BOSampleStepper::step: delta_e_int: 0.00001081
BOSampleStepper::step: delta_ehart: 0.00000788
108.42881813
-8.02127228
BOSampleStepper::step: delta_e_int: 0.00000063
BOSampleStepper::step: delta_ehart: 0.00000788
-10.54786 -6.01471 -3.06008 -1.86931 2.84081
3.41864 4.81763 7.03076 9.29262 10.74030
12.14725 13.60063 13.75178 16.09264 16.72037
18.65029 19.03535 22.04140 22.59037 24.42366
-10.54785 -6.01476 -3.06014 -1.86921 2.84086
3.41857 4.81767 7.03078 9.29260 10.74030
12.14722 13.60063 13.75176 16.09260 16.72037
18.65075 19.03537 22.04190 22.62498 24.38184
-10.54786 -6.01471 -3.06008 -1.86932 2.84081
3.41864 4.81763 7.03076 9.29262 10.74031
12.14725 13.60063 13.75178 16.09264 16.72038
18.65057 19.03534 22.06789 22.58650 24.42090
-10.54785 -6.01476 -3.06014 -1.86921 2.84086
3.41857 4.81767 7.03077 9.29260 10.74030
12.14722 13.60063 13.75176 16.09260 16.72035
18.65057 19.03537 22.04758 22.58585 24.40428
-10.54786 -6.01470 -3.06008 -1.86932 2.84081
3.41864 4.81762 7.03076 9.29262 10.74031
12.14725 13.60064 13.75178 16.09264 16.72037
18.65108 19.03537 22.22186 22.65689 24.42519
-10.54785 -6.01476 -3.06014 -1.86920 2.84086
3.41857 4.81767 7.03078 9.29260 10.74030
12.14722 13.60062 13.75176 16.09260 16.72035
18.65038 19.03541 22.04116 22.63753 24.43538
-10.54786 -6.01470 -3.06008 -1.86932 2.84081
3.41864 4.81763 7.03076 9.29261 10.74031
12.14725 13.60064 13.75178 16.09264 16.72037
18.65029 19.03536 22.20609 22.73860 24.22692
-10.54785 -6.01476 -3.06014 -1.86920 2.84086
3.41857 4.81767 7.03078 9.29260 10.74030
12.14722 13.60062 13.75176 16.09260 16.72034
18.65031 19.03537 22.04395 22.58692 24.40793
-10.54786 -6.01471 -3.06008 -1.86932 2.84081
3.41864 4.81763 7.03076 9.29262 10.74030
12.14725 13.60063 13.75178 16.09264 16.72040
18.65048 19.03534 22.08551 22.58787 24.42259
-10.54785 -6.01476 -3.06014 -1.86921 2.84086
3.41857 4.81767 7.03078 9.29260 10.74030
12.14722 13.60063 13.75176 16.09260 16.72034
18.65042 19.03539 22.05146 22.62217 24.46106
-10.54786 -6.01471 -3.06008 -1.86931 2.84081
3.41864 4.81763 7.03076 9.29262 10.74030
12.14725 13.60063 13.75178 16.09264 16.72043
18.65172 19.03542 22.30219 22.59728 24.50820
-10.54785 -6.01476 -3.06014 -1.86921 2.84086
3.41857 4.81767 7.03078 9.29260 10.74030
12.14722 13.60062 13.75176 16.09260 16.72037
18.65047 19.03537 22.03350 22.61208 24.42296
-12.36563 0.32756 0.32868 0.32868 0.32891
2.94776 2.94777 2.94792 6.70958 9.84502
9.84502 11.24328 11.24329 11.24332 14.10355
25.43596 25.87252 26.21963 26.46911 27.46326
-8.51921 -8.51915 -2.68364 -2.68352 1.08232
1.08236 9.82618 9.82636 11.83863 11.83867
13.11222 13.11231 14.23164 14.23184 19.56437
19.62431 19.67736 19.69023 19.92322 20.21744
-10.30462 -7.22375 -1.03820 -1.03820 0.50625
4.11862 4.11862 7.49077 10.80784 11.30463
11.63745 11.63746 12.79223 12.79223 19.11150
20.98018 22.29393 22.38728 22.64767 25.79561
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.99564744 0.04429548 -0.00986751
108.41468703
-8.02139981
108.39803424
-8.02140739
BOSampleStepper::step: delta_e_int: 0.00000758
BOSampleStepper::step: delta_ehart: 0.00000530
108.38335938
-8.02140846
BOSampleStepper::step: delta_e_int: 0.00000107
BOSampleStepper::step: delta_ehart: 0.00000530
108.37022139
-8.02140840
BOSampleStepper::step: delta_e_int: 0.00000006
BOSampleStepper::step: delta_ehart: 0.00000530
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72047
18.65035 19.03549 22.03542 22.58818 24.39986
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65046 19.03549 22.03476 22.60696 24.35742
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72047
18.65040 19.03549 22.04651 22.58615 24.39758
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65042 19.03549 22.03875 22.58570 24.38720
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72047
18.65056 19.03550 22.14135 22.62354 24.38991
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65036 19.03550 22.03447 22.61402 24.40866
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72047
18.65035 19.03549 22.13287 22.66725 24.18884
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65035 19.03549 22.03672 22.58639 24.38956
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72048
18.65039 19.03549 22.05437 22.58704 24.39920
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65038 19.03550 22.04161 22.60688 24.43375
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41872 4.81780 7.03089 9.29269 10.74055
12.14741 13.60070 13.75194 16.09271 16.72048
18.65069 19.03551 22.18314 22.59110 24.46218
-10.54772 -6.01459 -3.05999 -1.86914 2.84097
3.41871 4.81779 7.03089 9.29269 10.74055
12.14740 13.60069 13.75194 16.09272 16.72047
18.65039 19.03549 22.03072 22.60018 24.40214
-12.36550 0.32772 0.32890 0.32890 0.32891
2.94789 2.94789 2.94790 6.70991 9.84507
9.84507 11.24332 11.24332 11.24333 14.10418
25.28630 25.76306 26.16880 26.38572 27.39158
-8.51905 -8.51904 -2.68347 -2.68347 1.08248
1.08248 9.82638 9.82639 11.83889 11.83890
13.11235 13.11235 14.23169 14.23174 19.56456
19.62284 19.67709 19.68914 19.89718 20.21193
-10.30445 -7.22372 -1.03802 -1.03802 0.50629
4.11878 4.11878 7.49105 10.80809 11.30473
11.63751 11.63751 12.79229 12.79229 19.11155
20.97972 22.29026 22.38047 22.64278 25.65502
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.20299872 0.06689430 -0.00078180
108.35789017
-8.02142157
108.34534622
-8.02142204
BOSampleStepper::step: delta_e_int: 0.00000047
BOSampleStepper::step: delta_ehart: 0.00000004
108.33314866
-8.02142219
BOSampleStepper::step: delta_e_int: 0.00000015
BOSampleStepper::step: delta_ehart: 0.00000004
108.32151366
-8.02142217
BOSampleStepper::step: delta_e_int: 0.00000002
BOSampleStepper::step: delta_ehart: 0.00000004
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65035 19.03550 22.03224 22.58698 24.38102
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65038 19.03550 22.03143 22.59778 24.33670
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65036 19.03550 22.03707 22.58588 24.38029
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65037 19.03550 22.03419 22.58556 24.37307
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65041 19.03550 22.09471 22.60812 24.36246
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65035 19.03550 22.03123 22.60160 24.38663
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65035 19.03550 22.08607 22.63107 24.16021
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65035 19.03550 22.03307 22.58602 24.37431
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65036 19.03550 22.04075 22.58645 24.38105
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65036 19.03550 22.03614 22.59837 24.41098
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65043 19.03551 22.11666 22.58850 24.42449
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81780 7.03090 9.29269 10.74057
12.14742 13.60070 13.75195 16.09272 16.72048
18.65036 19.03550 22.02942 22.59398 24.38503
-12.36549 0.32773 0.32891 0.32892 0.32892
2.94790 2.94790 2.94790 6.70993 9.84507
9.84507 11.24332 11.24332 11.24333 14.10424
25.18970 25.65205 26.08824 26.34332 27.28557
-8.51904 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83891 11.83891
13.11235 13.11236 14.23169 14.23170 19.56457
19.62121 19.67677 19.68796 19.87364 20.20542
-10.30443 -7.22372 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80811 11.30473
11.63751 11.63751 12.79229 12.79229 19.11155
20.97933 22.28925 22.37387 22.64135 25.39180
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.90162133 0.10884725 -0.02605360
108.30996225
-8.02142549
108.29761551
-8.02142551
BOSampleStepper::step: delta_e_int: 0.00000002
BOSampleStepper::step: delta_ehart: 0.00000018
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03118 22.58651 24.37261
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65036 19.03550 22.03045 22.59477 24.32673
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03436 22.58578 24.37316
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65036 19.03550 22.03260 22.58552 24.36642
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65038 19.03550 22.07857 22.60285 24.35002
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03025 22.59731 24.37635
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.06977 22.61920 24.14623
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03180 22.58588 24.36694
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03701 22.58623 24.37283
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03419 22.59551 24.40052
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65039 19.03550 22.09455 22.58769 24.40740
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.02904 22.59195 24.37692
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.15543 25.59353 26.03830 26.33091 27.21945
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23170 19.56456
19.62029 19.67659 19.68728 19.86137 20.20200
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97918 22.28906 22.37041 22.64107 25.18487
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.21484428 0.04587916 -0.00288075
108.28532394
-8.02142593
108.27239002
-8.02142591
BOSampleStepper::step: delta_e_int: 0.00000002
BOSampleStepper::step: delta_ehart: 0.00000001
108.25931845
-8.02142592
BOSampleStepper::step: delta_e_int: 0.00000001
BOSampleStepper::step: delta_ehart: 0.00000001
108.24639423
-8.02142592
BOSampleStepper::step: delta_e_int: 0.00000000
BOSampleStepper::step: delta_ehart: 0.00000001
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.02983 22.58596 24.35837
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.02931 22.59092 24.30959
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03126 22.58563 24.36092
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03071 22.58546 24.35536
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.05698 22.59606 24.32784
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.02910 22.59184 24.35915
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.04932 22.60460 24.12233
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03027 22.58570 24.35542
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03263 22.58592 24.35868
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.03176 22.59164 24.38332
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65036 19.03550 22.06482 22.58667 24.37691
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41873 4.81781 7.03090 9.29269 10.74057
12.14742 13.60070 13.75196 16.09272 16.72048
18.65035 19.03550 22.02859 22.58924 24.36357
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.10841 25.47422 25.91693 26.31464 27.06616
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23169 19.56455
19.61824 19.67621 19.68581 19.83808 20.19466
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97895 22.28891 22.36285 22.64084 24.60462
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.82643233 0.09599823 -0.00164897
108.23336826
-8.02142593
108.21970871
-8.02142591
BOSampleStepper::step: delta_e_int: 0.00000002
BOSampleStepper::step: delta_ehart: 0.00000002
108.20631566
-8.02142591
BOSampleStepper::step: delta_e_int: 0.00000000
BOSampleStepper::step: delta_ehart: 0.00000002
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02926 22.58575 24.34917
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02885 22.58917 24.29817
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03005 22.58556 24.35295
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02988 22.58543 24.34794
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.04730 22.59301 24.31289
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02866 22.58944 24.34748
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.04075 22.59813 24.10780
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02959 22.58561 24.34808
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03089 22.58576 24.34929
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03060 22.58968 24.37189
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.05139 22.58621 24.35645
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02840 22.58794 24.35477
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.08886 25.38948 25.80269 26.30743 26.93622
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23169 19.56454
19.61657 19.67587 19.68466 19.82240 20.18819
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97882 22.28888 22.35635 22.64077 24.10182
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.16500067 -0.04488663 0.00542809
108.19360448
-8.02142591
108.18000588
-8.02142590
BOSampleStepper::step: delta_e_int: 0.00000001
BOSampleStepper::step: delta_ehart: 0.00000000
108.16786171
-8.02142590
BOSampleStepper::step: delta_e_int: 0.00000000
BOSampleStepper::step: delta_ehart: 0.00000000
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02890 22.58563 24.34120
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02859 22.58802 24.28792
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02935 22.58551 24.34638
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02930 22.58541 24.34209
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.04109 22.59097 24.30045
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02844 22.58808 24.33719
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03574 22.59393 24.09711
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02914 22.58554 24.34090
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02986 22.58566 24.34147
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02982 22.58844 24.36155
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.04296 22.58591 24.33795
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02831 22.58720 24.34714
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.07668 25.31988 25.67240 26.30248 26.80646
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23169 19.56453
19.61480 19.67548 19.68346 19.80847 20.18082
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97873 22.28886 22.34842 22.64074 23.62840
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 8.00000000
AndersonMixer: theta = -0.04870371 -0.03974411 0.00469465
108.15670879
-8.02142590
108.14367376
-8.02142590
BOSampleStepper::step: delta_e_int: 0.00000000
BOSampleStepper::step: delta_ehart: 0.00000000
108.13235448
-8.02142590
BOSampleStepper::step: delta_e_int: 0.00000000
BOSampleStepper::step: delta_ehart: 0.00000000
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02863 22.58553 24.33399
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02843 22.58719 24.27917
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02888 22.58547 24.34057
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02893 22.58539 24.33685
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03657 22.58938 24.28916
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02833 22.58715 24.32902
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03291 22.59125 24.08832
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02883 22.58549 24.33577
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02916 22.58558 24.33430
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02932 22.58757 24.35366
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03782 22.58572 24.32139
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02826 22.58665 24.34113
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.06815 25.25954 25.52103 26.29842 26.67612
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23169 19.56451
19.61222 19.67487 19.68184 19.79139 20.17301
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97866 22.28885 22.33741 22.64073 23.21758
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
total_electronic_charge: 8.00000000
2.84799683
0.00000000
-0.78406732
0.05179418
-7.81323054
-2.32391904
0.00000000
0.02836726
8.51076865
0.00000000
0.00000000
-8.02142590
1.33500000 1.33500000 1.33500000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
-1.33500000 -1.33500000 -1.33500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
7.551900
7.551900
7.551900
60.000
60.000
60.000
304.547
[qbox]
[qbox] set wf_diag T
[qbox] set stress ON
[qbox] set debug STRESS
[qbox] run 0
EnergyFunctional: np0v,np1v,np2v: 30 30 30
EnergyFunctional: vft->np012(): 27000
|
reciprocal lattice vectors
0.588313 0.588313 -0.588313
-0.588313 0.588313 0.588313
0.588313 -0.588313 0.588313
kpoint: 0.458800 0.147650 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.458800 0.311150 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.311150 0.458800 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 0.458800 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: -0.147650 0.163500 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 0.311150 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.311150 0.147650 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 850x20 (425x20 blocks)
kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 842
c dimensions: 848x20 (424x20 blocks)
kpoint: 0.000000 0.000000 0.000000 weight: 0.000000
sdcontext: 2x1
basis size: 435
c dimensions: 444x20 (222x20 blocks)
kpoint: 0.500000 0.000000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 846
c dimensions: 846x20 (423x20 blocks)
kpoint: 0.500000 0.500000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 832
c dimensions: 832x20 (416x20 blocks)
total_electronic_charge: 8.00000000
108.12261767
-8.02142590
-8.02142590
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02856 22.58551 24.33142
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02839 22.58695 24.27635
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02875 22.58546 24.33862
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02882 22.58539 24.33519
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03524 22.58888 24.28504
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02830 22.58690 24.32653
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03218 22.59050 24.08548
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02874 22.58548 24.33417
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02898 22.58555 24.33181
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02917 22.58730 24.35129
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.03638 22.58567 24.31586
-10.54771 -6.01458 -3.05998 -1.86913 2.84098
3.41872 4.81781 7.03090 9.29269 10.74057
12.14742 13.60069 13.75196 16.09272 16.72048
18.65035 19.03550 22.02825 22.58649 24.33925
-12.36549 0.32773 0.32892 0.32892 0.32892
2.94790 2.94790 2.94790 6.70994 9.84507
9.84507 11.24332 11.24332 11.24332 14.10426
25.06592 25.23779 25.46198 26.29716 26.62862
-8.51903 -8.51903 -2.68346 -2.68346 1.08249
1.08249 9.82639 9.82639 11.83892 11.83892
13.11235 13.11235 14.23169 14.23169 19.56451
19.61097 19.67454 19.68112 19.78448 20.16997
-10.30443 -7.22371 -1.03801 -1.03801 0.50630
4.11879 4.11879 7.49107 10.80812 11.30474
11.63751 11.63751 12.79229 12.79229 19.11155
20.97863 22.28885 22.33143 22.64073 23.07315
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
total_electronic_charge: 8.00000000
0.00623440
0.00623440
0.00623440
-0.00000000
-0.00000000
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0.00000000
0.00000000
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0.00000000
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0.00000000
0.02836726
8.51076865
0.00000000
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1.33500000 1.33500000 1.33500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
-1.33500000 -1.33500000 -1.33500000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
7.551900
7.551900
7.551900
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-6.05709935
-6.05709935
-6.05709935
-0.00000010
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0.00000000
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0.00000000
-6.05709935
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[qbox] save gs.xml
SampleWriter: write time: 0.081 s
SampleWriter: file size: 25727395
SampleWriter: aggregate write rate: 303.47 MB/s
[qbox] End of command stream
48.08
2013-08-27T17:22:39Z