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1.56.2 pavane
exported
fgygi
Linux
pavane.ucdavis.edu
2013-08-26T23:16:26Z
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 http://fpmd.ucdavis.edu/potentials/Ge/Ge_HSCV_LDA-1.0.xml
[qbox] species germanium Ge_HSCV_LDA-1.0.xml
SpeciesCmd: defining species germanium as Ge_HSCV_LDA-1.0.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/species.xsd
species germanium:
PSGen-1.6.1 pseudopotential: HSCV Ge xc=LDA
Generated by PSGen-1.6.1 on 2009-10-11T04:39:14Z
psgen arguments:
-element Ge -xc LDA -smooth_v -bound l=0:rc=1.10 -bound l=1:rc=1.25
-bound l=2:rc=1.00
Ge
32
72.61000000
14
2
2
16
3.00000000
0.01000000
Semi-local potential with 16 quadrature points in [0.0, 3.000000]
local (within 1.e-6) beyond r = 3.070000
local (within 1.e-5) beyond r = 2.840000
local (within 1.e-4) beyond r = 2.690000
local (within 1.e-3) beyond r = 2.480000
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 120
[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: 60 60 60
EnergyFunctional: vft->np012(): 216000
|
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: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.458800 0.311150 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.311150 0.458800 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 0.458800 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.147650 0.163500 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 0.311150 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.311150 0.147650 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.000000 0.000000 0.000000 weight: 0.000000
sdcontext: 2x1
basis size: 3368
c dimensions: 3378x30 (1689x30 blocks)
kpoint: 0.500000 0.000000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 6782
c dimensions: 6782x30 (3391x30 blocks)
kpoint: 0.500000 0.500000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 6754
c dimensions: 6754x30 (3377x30 blocks)
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
14544.48938622
828.37147508
458.13629262
-44.95711573
BOSampleStepper::step: delta_e_int: 873.32859081
BOSampleStepper::step: delta_ehart: 0.00000000
-263.48275830
-24.10380452
BOSampleStepper::step: delta_e_int: 20.85331122
BOSampleStepper::step: delta_ehart: 0.00000000
-837.13564240
29.75142267
BOSampleStepper::step: delta_e_int: 53.85522719
BOSampleStepper::step: delta_ehart: 0.00000000
-167.68652 -164.25564 -161.82175 -156.84695 -153.18511
-152.48484 -144.95227 -141.54281 -134.00730 -132.83866
-96.14392 -95.60627 -75.67276 -75.44371 -74.63896
-74.10850 -70.87301 -69.08057 -27.19529 -22.53982
-20.90472 -12.05056 -11.48844 -9.76174 -9.12980
-8.38717 -5.15108 -3.77532 0.79265 2.13661
-167.76859 -164.51683 -161.99160 -159.63064 -154.73481
-152.25974 -147.47262 -144.29454 -138.01996 -126.07109
-95.87342 -95.72873 -75.70639 -75.40106 -74.45633
-74.29114 -70.54193 -70.28961 -26.41079 -23.91014
-22.16091 -11.52283 -10.39259 -9.28209 -8.78750
-6.99644 -3.21084 -1.92902 0.48839 1.85540
-167.34353 -166.01199 -162.62773 -158.13958 -154.36784
-152.21472 -150.45898 -144.45157 -139.17563 -133.11428
-96.14455 -95.59778 -75.84508 -75.10431 -74.66877
-74.29149 -71.10074 -69.21082 -26.82399 -22.70290
-20.19773 -11.28405 -10.85495 -9.55817 -8.26384
-7.75840 -6.21432 -4.19005 0.62491 3.34129
-168.90575 -165.68929 -162.47775 -160.12735 -158.09617
-155.88034 -149.11729 -146.98928 -142.66053 -131.87152
-95.99218 -95.73990 -75.43682 -74.96799 -74.75351
-74.30793 -70.92371 -70.63697 -25.80620 -23.67536
-21.28060 -12.32737 -10.69195 -9.35658 -8.61984
-6.77954 -5.42213 -3.76094 -0.83197 1.26624
-167.34059 -163.83855 -160.49056 -157.67172 -156.35474
-153.81964 -150.80290 -145.36040 -137.55630 -129.27445
-96.14615 -95.62585 -75.80632 -75.33894 -74.75821
-73.94148 -71.12367 -69.87567 -26.08325 -22.44865
-19.99283 -12.01211 -10.93243 -9.93399 -9.29154
-7.73143 -5.72193 -2.91128 -0.64804 2.29492
-167.79635 -164.80680 -162.02630 -156.70049 -154.39858
-149.65936 -147.03879 -145.91447 -137.26306 -128.87603
-96.02910 -95.71550 -75.78676 -75.28681 -74.66188
-74.30210 -70.55858 -70.16984 -26.54091 -22.39625
-19.22500 -11.73585 -10.79489 -10.20602 -8.53613
-6.63282 -3.41222 -2.05971 0.20553 1.00847
-166.64291 -163.88779 -162.29293 -160.85165 -157.17241
-153.65356 -148.56133 -146.92462 -137.56552 -128.43337
-96.14834 -95.54802 -75.75917 -75.63803 -74.85665
-74.62438 -70.74171 -70.01107 -27.50517 -21.60799
-21.02309 -11.76915 -11.09992 -9.81609 -8.27991
-7.74682 -5.93139 -3.66072 -1.18862 2.52954
-169.87998 -165.87395 -163.37066 -159.97413 -158.16931
-153.31236 -151.20112 -146.78073 -141.66718 -138.05935
-96.09186 -95.72373 -76.03735 -75.14748 -74.99244
-74.64502 -70.91585 -70.25634 -26.82443 -23.26206
-20.89247 -12.52079 -11.23166 -10.12700 -8.22815
-7.69407 -6.05589 -2.46365 0.10306 1.51378
-169.83554 -166.04739 -164.05340 -159.84908 -158.84575
-154.72319 -149.97983 -148.71357 -141.01126 -133.92767
-96.06027 -95.68099 -75.64522 -75.37991 -74.64424
-74.43074 -71.03693 -69.10871 -26.72544 -22.47801
-20.04525 -12.30239 -11.76887 -10.61299 -9.00556
-7.97021 -5.87415 -3.68603 -0.04887 1.56726
-168.52149 -165.80529 -163.56892 -161.69943 -158.35493
-154.80045 -151.03259 -147.80207 -144.24955 -129.57256
-96.04569 -95.64477 -75.72715 -75.33763 -75.06468
-74.54968 -70.72860 -69.84039 -25.85405 -24.02048
-19.87793 -11.98005 -11.25823 -9.66173 -9.17113
-6.55561 -5.02669 -0.92025 0.28022 1.50209
-168.31821 -167.49725 -164.56326 -159.94072 -158.22559
-155.60158 -154.31764 -148.49591 -144.90168 -137.46516
-96.10234 -95.63064 -75.81766 -75.40348 -74.78872
-74.47615 -71.21162 -70.12658 -27.20078 -22.90248
-20.90727 -11.96126 -10.79547 -10.04867 -8.29375
-7.28928 -6.64553 -4.06970 -0.17163 1.90121
-167.31325 -164.47352 -163.50721 -159.55355 -158.52312
-155.58460 -149.04141 -145.90262 -142.40918 -129.07349
-96.00100 -95.73128 -75.70862 -75.55901 -74.92712
-74.52803 -70.88658 -69.60518 -25.82471 -23.01958
-20.72233 -11.51258 -10.90758 -10.26246 -9.75017
-8.36046 -6.27734 -2.65574 0.28740 1.64903
-173.84484 -170.63973 -168.71160 -167.33345 -165.76536
-162.65003 -155.71696 -150.98474 -138.83325 -137.96474
-96.27154 -95.33295 -76.27583 -76.02049 -74.49700
-73.00648 -71.37100 -69.59268 -28.17453 -23.63662
-23.08714 -10.12450 -8.52720 -6.66428 -4.21315
-3.91654 -1.46532 -0.97203 1.76187 3.71720
-170.20661 -166.27491 -163.71046 -162.38673 -158.36295
-155.78130 -148.66406 -145.40855 -141.12731 -134.91332
-95.97321 -95.79118 -75.85416 -75.19971 -74.83446
-74.34170 -71.01179 -69.34500 -25.71641 -24.41360
-21.63436 -11.70463 -11.24190 -10.20841 -9.01904
-7.39433 -6.85098 -3.22187 1.12526 2.32257
-168.67289 -165.73554 -161.01658 -157.73285 -155.46226
-151.74560 -149.30672 -142.17418 -135.51116 -131.59832
-96.22291 -95.48753 -75.56528 -75.39162 -74.57044
-74.23802 -70.66293 -69.48513 -27.58404 -21.26060
-19.20290 -12.93773 -10.08549 -9.01722 -8.30319
-7.02839 -6.61474 -3.01841 0.04586 1.44947
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
-648.50857805
-38.43008079
-800.56047616
-26.94106317
BOSampleStepper::step: delta_e_int: 11.48901761
BOSampleStepper::step: delta_ehart: 19.54658810
-845.72939512
-8.58981092
BOSampleStepper::step: delta_e_int: 18.35125226
BOSampleStepper::step: delta_ehart: 19.54658810
-862.75587550
2.42829486
BOSampleStepper::step: delta_e_int: 11.01810578
BOSampleStepper::step: delta_ehart: 19.54658810
-127.96431 -127.93250 -127.83539 -127.72069 -127.58101
-125.94278 -125.84483 -125.71851 -125.63675 -125.53475
-52.40614 -50.18765 -37.76579 -37.17342 -34.65443
-33.56897 -33.01140 -31.91752 -6.69563 -5.97051
-5.74308 -3.69279 -2.71913 -1.09770 0.05183
2.21855 3.34654 4.60839 6.00039 7.47803
-127.96772 -127.89657 -127.86777 -127.69585 -127.60856
-125.94735 -125.82931 -125.78169 -125.69157 -125.54424
-52.25540 -50.40936 -37.82810 -36.64542 -35.24372
-33.39979 -32.88789 -31.95211 -7.08648 -5.94877
-5.77596 -3.21106 -2.83840 -1.23692 0.48383
2.16559 2.57419 5.10975 6.79930 9.40703
-128.00199 -127.90717 -127.87243 -127.77527 -127.57957
-125.93482 -125.85174 -125.71721 -125.63775 -125.52376
-52.40724 -50.18422 -37.82626 -37.12437 -34.62953
-33.54987 -33.05331 -31.91052 -6.72332 -6.02300
-5.77323 -3.76967 -2.93761 -1.15574 -0.01597
2.21782 2.90709 4.34853 6.67872 8.66115
-128.04185 -127.95003 -127.88521 -127.73156 -127.67003
-125.98116 -125.89765 -125.79100 -125.67780 -125.52874
-52.25952 -50.40353 -37.86663 -36.62823 -35.20868
-33.38999 -32.92323 -31.94677 -7.10466 -6.04337
-5.81127 -3.52767 -3.10694 -1.69291 0.46264
1.64325 2.81944 4.97832 6.76472 9.37578
-128.02703 -127.89668 -127.85162 -127.76090 -127.61411
-125.97351 -125.91883 -125.71169 -125.64051 -125.52034
-52.40419 -50.18899 -37.76602 -37.17801 -34.64386
-33.56231 -33.02301 -31.92126 -6.68343 -6.10075
-5.70827 -3.71369 -2.88265 -1.27455 0.08004
2.11866 4.02793 5.67087 6.65803 8.28303
-127.98287 -127.89296 -127.79514 -127.64880 -127.54235
-126.00660 -125.89344 -125.78282 -125.73456 -125.57476
-52.26392 -50.39650 -37.88693 -36.60945 -35.20716
-33.37695 -32.93361 -31.94653 -7.09369 -6.02811
-5.65073 -3.49487 -2.85331 -1.68989 0.38730
1.54295 3.11642 5.63425 6.98311 9.24259
-127.97875 -127.96553 -127.83868 -127.77081 -127.52643
-125.90264 -125.87303 -125.78004 -125.64399 -125.45108
-52.40315 -50.19075 -37.78790 -37.15127 -34.64266
-33.56636 -33.03454 -31.91252 -6.70490 -5.99694
-5.68882 -3.60744 -2.92339 -1.08986 0.10374
2.04806 2.68377 5.02891 6.79911 8.64719
-128.00732 -127.95707 -127.88188 -127.82053 -127.62519
-126.01639 -125.89583 -125.82117 -125.68130 -125.60947
-52.26331 -50.39847 -37.89929 -36.58574 -35.21715
-33.38250 -32.94090 -31.94275 -7.13019 -6.04735
-5.81731 -3.60902 -2.81027 -1.71311 0.13603
1.63241 2.81490 4.47725 6.82391 9.53935
-128.04402 -127.98105 -127.88592 -127.79948 -127.57683
-126.08951 -125.88810 -125.80960 -125.70923 -125.54086
-52.40838 -50.18069 -37.83230 -37.11807 -34.63135
-33.54603 -33.05890 -31.90445 -6.68090 -6.04149
-5.73481 -3.75949 -3.03944 -0.98413 0.13263
2.71222 3.60612 4.37944 7.59045 8.74972
-128.00584 -127.94285 -127.91451 -127.82893 -127.64168
-125.97703 -125.92786 -125.79042 -125.70669 -125.58110
-52.25791 -50.40606 -37.87982 -36.59144 -35.21759
-33.38739 -32.93340 -31.94045 -7.07772 -6.01656
-5.69203 -3.44986 -3.26273 -1.26178 0.28292
1.72207 2.89978 4.87176 7.05480 8.99160
-128.05939 -127.98249 -127.91692 -127.85256 -127.73168
-125.96384 -125.89556 -125.81580 -125.68427 -125.52667
-52.40657 -50.18705 -37.75085 -37.19600 -34.65737
-33.56574 -33.00774 -31.91951 -6.75384 -5.98418
-5.72190 -3.92318 -2.98607 -1.24530 0.14021
1.92192 3.44399 4.00510 6.21351 7.93223
-128.05036 -127.92299 -127.85052 -127.77204 -127.56847
-125.99952 -125.91267 -125.77972 -125.67156 -125.58874
-52.25432 -50.41012 -37.83562 -36.63399 -35.24103
-33.40087 -32.89331 -31.95424 -7.05375 -5.97488
-5.79517 -3.49909 -3.03651 -1.69358 0.08815
2.18253 2.77590 4.25705 7.31964 9.12633
-128.20972 -128.07353 -128.01617 -127.89741 -127.80993
-126.16574 -125.95509 -125.88053 -125.85130 -125.72605
-52.87657 -49.46919 -37.54800 -37.43416 -34.41291
-33.52446 -33.44319 -32.34778 -6.51074 -4.68920
-4.55841 -4.14833 -0.47769 -0.06989 2.55155
5.01998 6.31742 7.46175 7.56244 14.00856
-128.08201 -127.99795 -127.89897 -127.75899 -127.61133
-126.00817 -125.89051 -125.76920 -125.69427 -125.50578
-52.02903 -50.69150 -37.87828 -36.79750 -34.89943
-33.70544 -32.75901 -31.74041 -7.01693 -6.33403
-6.00205 -3.61872 -2.29959 -1.81613 0.14208
0.54433 4.42225 5.37951 6.02780 8.78164
-127.97515 -127.91905 -127.81819 -127.68144 -127.58742
-126.00796 -125.85470 -125.71711 -125.67366 -125.56425
-52.58761 -49.89678 -37.71839 -37.60381 -34.46547
-33.27331 -33.19958 -32.03631 -5.83077 -5.10598
-5.04254 -4.90209 -4.57057 -1.47186 2.85855
3.15566 3.97188 4.60984 5.61353 6.60094
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.69669684
-55.29206572
-127.81910137
-164.50512944
-179.72362330
BOSampleStepper::step: delta_e_int: 51.90452192
BOSampleStepper::step: delta_ehart: 16.79070760
-182.29122774
-180.52544908
BOSampleStepper::step: delta_e_int: 0.80182578
BOSampleStepper::step: delta_ehart: 16.79070760
-39.10994 -38.94339 -38.94203 -38.49107 -38.48810
-32.24193 -31.89217 -31.88301 -30.93733 -30.92094
-23.01619 -18.25491 -14.58360 -13.70495 -8.25962
-7.29445 -4.80945 -4.07224 -0.39609 1.49894
2.59709 5.03146 6.13123 7.78583 8.39329
10.25112 12.82512 13.53793 14.67613 17.29547
-39.10868 -38.94578 -38.94205 -38.48999 -38.48869
-32.23546 -31.89819 -31.88742 -30.94156 -30.91537
-23.01548 -18.19832 -14.54709 -13.77693 -8.32685
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9.91871 12.33345 13.61501 14.42784 17.95976
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2.64959 5.11115 6.34904 7.79340 9.11506
10.22018 13.08341 13.54102 14.78298 18.83276
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10.28148 12.14676 13.25450 14.51715 16.74681
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10.15351 12.51853 13.53143 15.73811 16.13514
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10.68569 12.85220 13.97411 14.96142 17.30264
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11.26182 13.03585 14.06838 14.87856 17.16751
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9.79529 12.88434 14.00520 14.94885 17.22371
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9.86833 12.21494 13.75507 14.80121 17.39764
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1.56791 3.07079 3.15563 3.51962 14.85600
15.62048 16.19869 19.64177 20.09936 22.67010
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4.27905 4.35504 4.94402 5.60538 11.55530
12.44232 13.25735 13.56017 14.75203 18.26963
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2.13267 2.24389 4.12166 4.65053 11.87764
13.11630 15.11231 17.07064 17.51123 18.38040
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = 0.17155120 -0.11011526
-159.91646722
-181.02976167
-165.61547614
-182.36938737
BOSampleStepper::step: delta_e_int: 1.33962571
BOSampleStepper::step: delta_ehart: 0.36510348
-167.60786795
-182.37529405
BOSampleStepper::step: delta_e_int: 0.00590667
BOSampleStepper::step: delta_ehart: 0.36510348
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9.76076 10.92338 13.43530 14.72641 16.62029
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9.82327 10.43197 13.41721 14.84066 16.25221
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9.75727 11.16577 13.44841 14.71991 16.71499
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9.72786 10.85992 13.49461 14.84120 16.70082
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1.46523 2.17476 2.17840 2.20310 7.94072
15.71647 15.94683 18.01535 20.13480 20.19488
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-8.26472 -0.32059 -0.13184 1.87187 2.16528
4.52206 4.57804 5.57836 5.73689 10.47519
11.09726 11.32864 11.54582 12.09257 15.93961
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2.30036 2.30226 4.52033 4.54315 10.16687
13.19791 13.27761 16.87260 18.24999 18.79362
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.85512018 0.07410617 -0.00483111
-183.22461740
-173.81564894
-184.21637349
-169.03505951
BOSampleStepper::step: delta_e_int: 4.78058943
BOSampleStepper::step: delta_ehart: 2.82547924
-184.61802014
-168.95263857
BOSampleStepper::step: delta_e_int: 0.08242094
BOSampleStepper::step: delta_ehart: 2.82547924
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2.83914 4.37196 5.19231 7.44308 8.51636
9.78623 10.41037 13.49100 15.01554 16.45666
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2.84586 4.37825 5.20360 7.43953 8.52716
9.79374 10.29968 13.50675 14.99662 16.48857
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9.80717 10.26582 13.60968 15.01629 16.33418
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2.84318 4.37570 5.20756 7.45717 8.51585
9.78163 10.39351 13.52243 14.99304 16.62331
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2.83959 4.37764 5.18733 7.46451 8.52643
9.80131 10.17974 13.55623 14.98334 15.82015
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2.84156 4.37755 5.19344 7.43479 8.53209
9.77557 10.43364 13.49256 14.98057 16.49836
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2.84080 4.37480 5.21195 7.44161 8.51995
9.79024 10.48287 13.53502 14.96321 16.63530
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2.84221 4.37589 5.19684 7.43394 8.52007
9.78153 10.38437 13.50084 14.99661 16.52201
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2.84250 4.37546 5.21380 7.44610 8.52463
9.77946 10.42597 13.57909 14.99379 16.60102
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-6.58320 -6.55733 -6.55709 -2.96319 1.63115
1.63481 1.99373 2.00267 2.00333 4.83448
15.66314 15.79896 16.86768 19.94380 20.19207
-35.24975 -35.21574 -35.17229 -35.12619 -35.08665
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-8.32444 0.12196 0.15158 2.06367 2.09532
4.70509 4.70936 5.92622 5.93570 10.23203
10.65960 11.05565 11.37329 11.54479 12.64663
-35.21407 -35.21351 -35.21271 -35.10829 -35.10779
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2.42093 2.42147 4.77938 4.78088 9.81153
13.14417 13.49790 15.49142 18.26360 18.62072
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.16953211 0.03758721 -0.02156877
-174.94779712
-170.31434437
-175.23413362
-171.20659558
BOSampleStepper::step: delta_e_int: 0.89225121
BOSampleStepper::step: delta_ehart: 0.36668297
-175.40470235
-171.22097105
BOSampleStepper::step: delta_e_int: 0.01437547
BOSampleStepper::step: delta_ehart: 0.36668297
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3.00631 4.43912 5.28468 7.52128 8.74515
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3.00860 4.44247 5.28742 7.51938 8.74842
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3.00666 4.44087 5.28579 7.52270 8.74179
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3.00871 4.44213 5.29002 7.52167 8.74925
9.94936 10.15829 13.77168 15.22295 16.38605
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3.00681 4.43948 5.28580 7.52334 8.74494
9.94077 10.22730 13.73489 15.21484 16.73135
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3.00777 4.44220 5.28436 7.52486 8.74793
9.94899 10.12158 13.75210 15.14876 15.71083
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9.93865 10.23157 13.72526 15.19763 16.64567
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3.00794 4.44192 5.28867 7.51975 8.74645
9.94633 10.23630 13.73736 15.16293 16.64973
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3.00682 4.43981 5.28562 7.51931 8.74770
9.94117 10.20436 13.72672 15.18481 16.60361
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3.00846 4.44201 5.29046 7.52081 8.74824
9.94154 10.24099 13.75724 15.17380 16.64022
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-6.30679 -6.30668 -6.30476 -2.93095 1.77183
1.77206 1.95570 1.95575 1.95948 4.43200
15.94090 16.01653 16.34717 19.86363 20.41494
-33.91027 -33.90781 -33.84052 -33.82590 -33.76314
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-8.18729 0.54185 0.54872 2.38751 2.41134
4.87619 4.88056 6.06273 6.07277 10.22737
10.48168 10.94124 11.29969 11.46541 12.07969
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2.58066 2.58132 4.93037 4.93055 9.81522
13.20324 13.75071 14.16642 17.26135 18.51182
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.21098418 -0.17346549 0.09414839
-176.77387062
-171.07878708
-176.87090701
-170.87243036
BOSampleStepper::step: delta_e_int: 0.20635672
BOSampleStepper::step: delta_ehart: 0.12510903
-176.94165662
-170.86704442
BOSampleStepper::step: delta_e_int: 0.00538594
BOSampleStepper::step: delta_ehart: 0.12510903
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3.02870 4.47327 5.30230 7.53725 8.74755
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3.02976 4.47385 5.30287 7.53582 8.74829
9.93478 10.15402 13.71591 15.15442 16.34239
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3.02873 4.47347 5.30239 7.53730 8.74694
9.93375 10.15091 13.74049 15.18074 15.69988
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9.93327 10.15041 13.72081 15.19868 16.38150
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9.93285 10.17692 13.73061 15.19214 16.71414
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3.02983 4.47381 5.30338 7.53621 8.74851
9.93527 10.14698 13.74210 15.20481 16.31759
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3.02871 4.47332 5.30248 7.53763 8.74771
9.93229 10.17642 13.71913 15.20373 16.65853
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3.02973 4.47381 5.30238 7.53695 8.74802
9.93505 10.13148 13.73136 15.11685 15.57871
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3.02867 4.47335 5.30227 7.53678 8.74840
9.93182 10.17563 13.71494 15.18659 16.59406
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3.02976 4.47376 5.30305 7.53582 8.74778
9.93415 10.17563 13.72395 15.14412 16.50952
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3.02869 4.47335 5.30249 7.53678 8.74849
9.93187 10.16535 13.71510 15.16200 16.50206
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3.02982 4.47378 5.30348 7.53606 8.74833
9.93256 10.18282 13.73292 15.15091 16.54249
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1.77662 1.99531 1.99543 1.99685 4.51381
15.92817 15.96909 16.08294 19.60770 20.41680
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-8.17189 0.51798 0.51828 2.40415 2.40881
4.90100 4.90208 6.07268 6.07705 10.24045
10.41691 10.81497 11.24227 11.48344 12.02828
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-4.96774 -4.96763 -1.95087 1.49758 1.73769
2.59348 2.59349 4.94101 4.94104 9.80696
13.20575 13.50875 13.88002 16.01234 18.13954
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.33799677 -0.02301634 0.00480991
-177.12541633
-170.87635008
-177.18171849
-170.84302334
BOSampleStepper::step: delta_e_int: 0.03332674
BOSampleStepper::step: delta_ehart: 0.02226188
-177.23006696
-170.84239408
BOSampleStepper::step: delta_e_int: 0.00062926
BOSampleStepper::step: delta_ehart: 0.02226188
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3.04550 4.49041 5.31447 7.54639 8.75514
9.93448 10.15874 13.71570 15.21366 16.36741
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3.04539 4.49038 5.31434 7.54603 8.75506
9.93520 10.15216 13.71755 15.14421 16.23274
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3.04550 4.49043 5.31448 7.54635 8.75501
9.93481 10.14909 13.73102 15.13157 15.55946
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3.04539 4.49037 5.31437 7.54604 8.75497
9.93459 10.15047 13.72159 15.19816 16.28553
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3.04549 4.49040 5.31443 7.54634 8.75523
9.93425 10.16306 13.72550 15.18642 16.70002
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3.04541 4.49037 5.31443 7.54611 8.75515
9.93534 10.14916 13.73319 15.19685 16.26113
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3.04549 4.49041 5.31449 7.54647 8.75523
9.93419 10.16173 13.71800 15.19972 16.60309
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3.04540 4.49037 5.31426 7.54630 8.75496
9.93527 10.14267 13.72693 15.08955 15.48365
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3.04549 4.49042 5.31446 7.54627 8.75536
9.93411 10.16106 13.71600 15.18431 16.55252
-34.18236 -34.17918 -34.11690 -34.06139 -34.02890
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3.04540 4.49036 5.31436 7.54603 8.75492
9.93489 10.15950 13.72305 15.13753 16.39335
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-5.99996 -4.25528 -2.11323 0.45687 1.46504
3.04550 4.49042 5.31450 7.54627 8.75547
9.93404 10.15658 13.71602 15.15221 16.40955
-34.18236 -34.17919 -34.11690 -34.06137 -34.02890
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-6.00029 -4.25499 -2.11308 0.45668 1.46493
3.04540 4.49037 5.31444 7.54609 8.75509
9.93432 10.16428 13.72682 15.14192 16.45870
-34.14676 -34.14674 -34.14568 -34.10576 -34.10573
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-21.98807 -9.32547 -8.96497 -8.96491 -8.96342
-6.31392 -6.31390 -6.31317 -2.83213 1.77967
1.77968 2.01269 2.01292 2.01297 4.56977
15.93218 15.95203 15.99753 19.33818 20.42292
-34.18387 -34.18319 -34.10296 -34.10048 -34.00347
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-18.07927 -18.07589 -12.19116 -12.19050 -8.15989
-8.15918 0.51541 0.51632 2.42086 2.42370
4.91558 4.91656 6.07774 6.07905 10.24798
10.37558 10.72480 11.20658 11.49474 12.02238
-34.17274 -34.17271 -34.12938 -34.06469 -34.06467
-33.93229 -33.93226 -33.92769 -33.86641 -33.86638
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-4.96507 -4.96504 -1.91987 1.52946 1.74230
2.60281 2.60285 4.94797 4.94799 9.81265
13.20720 13.35138 13.86565 15.29191 17.50435
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.40320930 0.07412172 0.00365144
-177.22458151
-170.84867957
-177.26798032
-170.85132931
BOSampleStepper::step: delta_e_int: 0.00264974
BOSampleStepper::step: delta_ehart: 0.00133300
-177.30656682
-170.85140067
BOSampleStepper::step: delta_e_int: 0.00007136
BOSampleStepper::step: delta_ehart: 0.00133300
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3.04915 4.49281 5.31660 7.54764 8.75671
9.93454 10.15026 13.71594 15.20699 16.26417
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3.04903 4.49278 5.31652 7.54760 8.75668
9.93477 10.14776 13.71724 15.13246 16.11847
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3.04915 4.49282 5.31660 7.54762 8.75668
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3.04902 4.49278 5.31654 7.54762 8.75671
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3.04915 4.49281 5.31660 7.54766 8.75675
9.93441 10.15178 13.71726 15.19397 16.53377
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3.04902 4.49278 5.31651 7.54767 8.75664
9.93482 10.14368 13.72260 15.05268 15.40712
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3.04915 4.49282 5.31659 7.54761 8.75677
9.93440 10.15147 13.71623 15.17961 16.50115
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3.04902 4.49278 5.31652 7.54760 8.75664
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9.93439 10.14957 13.71618 15.14158 16.29967
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3.04902 4.49278 5.31654 7.54761 8.75669
9.93443 10.15287 13.72235 15.13168 16.36217
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1.77970 2.01474 2.01491 2.01492 4.58181
15.93327 15.94346 15.96568 19.07496 20.42168
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-18.07614 -18.07574 -12.18976 -12.18949 -8.15672
-8.15637 0.51722 0.51744 2.42705 2.42718
4.91814 4.91856 6.07836 6.07848 10.24467
10.33581 10.67547 11.16822 11.49623 12.00760
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2.60441 2.60442 4.94862 4.94863 9.81294
13.20589 13.26925 13.86040 14.95154 16.66970
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.96647410 0.24150116 -0.04487465
-177.32333138
-170.84670075
-177.36220031
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BOSampleStepper::step: delta_e_int: 0.00040637
BOSampleStepper::step: delta_ehart: 0.00005421
-177.39709183
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BOSampleStepper::step: delta_e_int: 0.00004172
BOSampleStepper::step: delta_ehart: 0.00005421
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BOSampleStepper::step: delta_e_int: 0.00003847
BOSampleStepper::step: delta_ehart: 0.00005421
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1.77956 2.01503 2.01503 2.01507 4.58590
15.93322 15.93801 15.94714 18.77796 20.41503
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4.91884 4.91891 6.07830 6.07833 10.23813
10.29318 10.64095 11.11853 11.49637 11.98610
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2.60478 2.60478 4.94861 4.94861 9.81312
13.20496 13.22981 13.85806 14.77200 15.68684
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.11991849 0.02333854 -0.00342451
-177.44883810
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-177.48612391
-170.84630654
BOSampleStepper::step: delta_e_int: 0.00019833
BOSampleStepper::step: delta_ehart: 0.00006079
-177.51986521
-170.84630138
BOSampleStepper::step: delta_e_int: 0.00000516
BOSampleStepper::step: delta_ehart: 0.00006079
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3.05064 4.49336 5.31743 7.54805 8.75747
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3.05064 4.49336 5.31743 7.54806 8.75747
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3.05064 4.49336 5.31743 7.54806 8.75747
9.93450 10.14445 13.71803 15.09610 15.89880
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3.05064 4.49336 5.31743 7.54805 8.75748
9.93449 10.14448 13.71588 15.10872 15.94806
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3.05064 4.49336 5.31743 7.54806 8.75747
9.93448 10.14482 13.71759 15.10155 16.04299
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1.77965 2.01508 2.01509 2.01510 4.58653
15.93302 15.93563 15.93934 18.57698 20.40678
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-8.15531 0.51866 0.51868 2.42953 2.42953
4.91905 4.91908 6.07840 6.07841 10.23140
10.26517 10.62308 11.07615 11.49640 11.96606
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2.60496 2.60496 4.94876 4.94876 9.81319
13.20479 13.21523 13.85722 14.71911 15.12471
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.98909744 0.05083466 0.00014094
-177.54030421
-170.84642236
-177.57674963
-170.84660803
BOSampleStepper::step: delta_e_int: 0.00018567
BOSampleStepper::step: delta_ehart: 0.00004063
-177.60679391
-170.84661094
BOSampleStepper::step: delta_e_int: 0.00000291
BOSampleStepper::step: delta_ehart: 0.00004063
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3.05087 4.49346 5.31759 7.54817 8.75767
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-6.31193 -6.31193 -6.31193 -2.82177 1.77975
1.77975 2.01513 2.01513 2.01513 4.58694
15.93291 15.93456 15.93512 18.37350 20.39465
-34.17674 -34.17674 -34.09479 -34.09479 -33.99025
-33.99022 -33.93135 -33.93134 -33.84826 -33.84826
-18.07424 -18.07423 -12.18841 -12.18841 -8.15513
-8.15512 0.51896 0.51897 2.42988 2.42989
4.91923 4.91924 6.07850 6.07850 10.22147
10.24465 10.61044 11.02243 11.49641 11.94046
-34.16578 -34.16578 -34.12326 -34.05736 -34.05736
-33.92561 -33.92561 -33.92189 -33.85975 -33.85975
-19.87783 -16.78418 -10.46293 -10.46293 -8.93137
-4.96275 -4.96275 -1.91117 1.53929 1.74634
2.60510 2.60510 4.94890 4.94890 9.81333
13.20476 13.20850 13.85688 14.69647 14.84255
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.55635103 0.25463308 -0.01192792
-177.62810809
-170.84660657
-177.65472360
-170.84660294
BOSampleStepper::step: delta_e_int: 0.00000363
BOSampleStepper::step: delta_ehart: 0.00000591
-177.67714765
-170.84660298
BOSampleStepper::step: delta_e_int: 0.00000005
BOSampleStepper::step: delta_ehart: 0.00000591
-34.17526 -34.17277 -34.10971 -34.05442 -34.02090
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-20.13544 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14402 13.71553 15.15693 15.59715
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-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14397 13.71571 15.04791 15.53814
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-20.13544 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14395 13.71650 14.89276 15.29176
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-20.13544 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14398 13.71649 15.14152 15.58727
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14412 13.71683 15.14641 16.57320
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-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14397 13.71699 15.13636 15.80942
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-20.13544 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14405 13.71571 15.15423 15.91476
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93460 10.14393 13.71605 14.89876 15.27900
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14404 13.71568 15.14331 16.04746
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14399 13.71660 15.04661 15.58250
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14401 13.71564 15.06299 15.63347
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3.05088 4.49347 5.31760 7.54818 8.75768
9.93459 10.14404 13.71622 15.06023 15.70994
-34.13955 -34.13955 -34.13955 -34.09881 -34.09881
-33.89110 -33.89110 -33.89110 -33.88579 -33.88579
-21.98481 -9.32076 -8.96112 -8.96112 -8.96112
-6.31192 -6.31192 -6.31192 -2.82175 1.77975
1.77975 2.01513 2.01513 2.01513 4.58698
15.93274 15.93349 15.93402 18.26544 20.37440
-34.17673 -34.17672 -34.09478 -34.09477 -33.99022
-33.99022 -33.93133 -33.93133 -33.84825 -33.84825
-18.07422 -18.07422 -12.18840 -12.18840 -8.15511
-8.15511 0.51898 0.51898 2.42990 2.42990
4.91924 4.91924 6.07850 6.07850 10.21327
10.23521 10.60431 10.97687 11.49636 11.91818
-34.16576 -34.16576 -34.12325 -34.05734 -34.05734
-33.92559 -33.92559 -33.92188 -33.85974 -33.85974
-19.87782 -16.78417 -10.46291 -10.46291 -8.93135
-4.96274 -4.96274 -1.91116 1.53931 1.74635
2.60511 2.60511 4.94890 4.94890 9.81334
13.20473 13.20617 13.85663 14.68689 14.74560
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.33600667 0.04680537 -0.01425658
-177.69555987
-170.84659898
-177.71705718
-170.84659542
BOSampleStepper::step: delta_e_int: 0.00000356
BOSampleStepper::step: delta_ehart: 0.00000184
-177.73580582
-170.84659532
BOSampleStepper::step: delta_e_int: 0.00000010
BOSampleStepper::step: delta_ehart: 0.00000184
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93459 10.14396 13.71545 15.13320 15.48430
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-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71556 15.01926 15.45829
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93459 10.14393 13.71602 14.87277 15.27987
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71610 15.11761 15.48827
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14401 13.71640 15.13859 16.52889
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-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71637 15.12181 15.72840
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-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14397 13.71557 15.13885 15.75604
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93459 10.14393 13.71574 14.87967 15.27042
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3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14397 13.71557 15.13194 15.92561
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-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14395 13.71619 15.01783 15.48535
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-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14395 13.71553 15.03276 15.52036
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14397 13.71586 15.03639 15.59196
-34.13956 -34.13956 -34.13956 -34.09882 -34.09882
-33.89111 -33.89111 -33.89110 -33.88579 -33.88579
-21.98481 -9.32076 -8.96112 -8.96112 -8.96112
-6.31192 -6.31192 -6.31192 -2.82175 1.77975
1.77975 2.01513 2.01513 2.01513 4.58698
15.93264 15.93293 15.93356 18.19812 20.33611
-34.17673 -34.17673 -34.09478 -34.09478 -33.99023
-33.99022 -33.93134 -33.93134 -33.84825 -33.84825
-18.07422 -18.07422 -12.18840 -12.18840 -8.15511
-8.15511 0.51898 0.51898 2.42990 2.42990
4.91924 4.91924 6.07850 6.07850 10.20543
10.22867 10.59953 10.93294 11.49631 11.89580
-34.16577 -34.16577 -34.12326 -34.05735 -34.05735
-33.92560 -33.92560 -33.92189 -33.85974 -33.85974
-19.87782 -16.78417 -10.46291 -10.46291 -8.93135
-4.96274 -4.96274 -1.91115 1.53931 1.74635
2.60511 2.60511 4.94890 4.94890 9.81333
13.20472 13.20532 13.85652 14.68259 14.70950
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
total_electronic_charge: 28.00000000
AndersonMixer: theta = -0.35245944 0.02948617 -0.00142842
-177.75184659
-170.84659653
-177.77097168
-170.84659649
BOSampleStepper::step: delta_e_int: 0.00000004
BOSampleStepper::step: delta_ehart: 0.00000001
-177.78780864
-170.84659651
BOSampleStepper::step: delta_e_int: 0.00000002
BOSampleStepper::step: delta_ehart: 0.00000001
-177.80213696
-170.84659652
BOSampleStepper::step: delta_e_int: 0.00000001
BOSampleStepper::step: delta_ehart: 0.00000001
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-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71538 15.08867 15.38146
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71544 14.98004 15.38508
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
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-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71567 14.85488 15.26904
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71574 15.07271 15.38982
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14395 13.71602 15.12778 16.45699
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71587 15.09916 15.62747
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71545 15.10995 15.57301
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71550 14.86176 15.26264
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71547 15.11244 15.76120
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71582 14.97553 15.39529
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14393 13.71543 14.98888 15.41710
-34.17526 -34.17278 -34.10972 -34.05443 -34.02090
-33.99289 -33.93188 -33.91586 -33.85189 -33.84693
-20.13545 -15.53370 -12.53455 -11.31225 -6.39599
-5.99693 -4.25053 -2.11009 0.45938 1.47296
3.05089 4.49347 5.31760 7.54818 8.75768
9.93458 10.14394 13.71562 14.99955 15.47302
-34.13956 -34.13956 -34.13956 -34.09882 -34.09882
-33.89111 -33.89111 -33.89111 -33.88579 -33.88579
-21.98481 -9.32076 -8.96112 -8.96112 -8.96112
-6.31192 -6.31192 -6.31192 -2.82175 1.77975
1.77975 2.01513 2.01513 2.01513 4.58699
15.93258 15.93267 15.93321 18.15137 20.26439
-34.17673 -34.17673 -34.09478 -34.09478 -33.99023
-33.99023 -33.93134 -33.93134 -33.84825 -33.84825
-18.07422 -18.07422 -12.18840 -12.18840 -8.15511
-8.15511 0.51898 0.51898 2.42990 2.42990
4.91924 4.91924 6.07850 6.07850 10.19927
10.22190 10.59592 10.87931 11.49626 11.86771
-34.16577 -34.16577 -34.12326 -34.05735 -34.05735
-33.92560 -33.92560 -33.92189 -33.85975 -33.85975
-19.87782 -16.78417 -10.46291 -10.46291 -8.93135
-4.96274 -4.96274 -1.91115 1.53931 1.74635
2.60511 2.60511 4.94890 4.94890 9.81333
13.20472 13.20492 13.85646 14.68021 14.69014
Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
BOSampleStepper: end scf iteration
total_electronic_charge: 28.00000000
178.18003221
0.00000000
-246.11330408
1.56651912
-83.55429616
-20.92554905
0.00000000
0.34749891
104.25691594
0.00000000
0.00000000
-170.84659797
1.33500000 1.33500000 1.33500000
0.00000000 0.00000000 0.00000000
0.00000002 0.00000002 0.00000002
-1.33500000 -1.33500000 -1.33500000
0.00000000 0.00000000 0.00000000
-0.00000001 -0.00000002 -0.00000001
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: 60 60 60
EnergyFunctional: vft->np012(): 216000
|
reciprocal lattice vectors
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kpoint: 0.458800 0.147650 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.458800 0.311150 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.311150 0.458800 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 0.458800 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: -0.147650 0.163500 0.311150 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 0.311150 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.311150 0.147650 0.458800 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6776x30 (3388x30 blocks)
kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333
sdcontext: 2x1
basis size: 6765
c dimensions: 6780x30 (3390x30 blocks)
kpoint: 0.000000 0.000000 0.000000 weight: 0.000000
sdcontext: 2x1
basis size: 3368
c dimensions: 3378x30 (1689x30 blocks)
kpoint: 0.500000 0.000000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 6782
c dimensions: 6782x30 (3391x30 blocks)
kpoint: 0.500000 0.500000 0.500000 weight: 0.000000
sdcontext: 2x1
basis size: 6754
c dimensions: 6754x30 (3377x30 blocks)
total_electronic_charge: 28.00000000
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Wavefunction entropy: 0.00000
Entropy contribution to free energy: -0.00000
total_electronic_charge: 28.00000000
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[qbox] save gs.xml
SampleWriter: write time: 4.362 s
SampleWriter: file size: 206594526
SampleWriter: aggregate write rate: 45.17 MB/s
[qbox] End of command stream
447.41
2013-08-26T23:23:54Z