8d92512a-9cc3-11e9-a925-002590a1b1be
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wrk_scan6 presto
Linux
c47.local
2019-07-02T12:18:51Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0004/md010.xml
LoadCmd: loading from ../../atomset/s0004/md010.xml
XMLGFPreprocessor: reading from ../../atomset/s0004/md010.xml size: 33830
XMLGFPreprocessor: read time: 0.002757
XMLGFPreprocessor: local read rate: 0.1826 MB/s aggregate read rate: 11.7 MB/s
XMLGFPreprocessor: tag fixing time: 4.196e-05
XMLGFPreprocessor: segment definition time: 0.06784
XMLGFPreprocessor: boundary adjustment time: 3.815e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.904
XMLGFPreprocessor: XML compacting time: 0.0005062
XMLGFPreprocessor: total time: 0.9778
xmlcontent.size(): 33830
Starting XML parsing
species oxygen:
PSGen-1.6.0 pseudopotential: HSCV O xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:25:11Z
psgen arguments:
-element O -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8
O
8
16
6
1
1
0
0
0.01
Kleinman-Bylander potential
rcps_ = 1.5
species hydrogen:
HSCV PBE Deuterium
PSGen-1.6.0 pseudopotential: HSCV H xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z
psgen arguments:
-element H -xc PBE -smooth_v -bound l=0:rc=0.5
D
1
2.014
1
0
0
0
0
0.01
local potential
rcps_ = 1.5
XML parsing done
SampleReader: read time: 1.038 s
[qbox] set ecut 85
[qbox] set wf_dyn PSDA
[qbox] set xc SCAN
[qbox] set ecutprec 4
[qbox] set scf_tol 1.e-9
[qbox] run -atomic_density 0 50 10
EnergyFunctional: 144 144 144
EnergyFunctional: vft->np012(): 2985984
|
reciprocal lattice vectors
0.267825 0.000000 0.000000
0.000000 0.267825 0.000000
0.000000 0.000000 0.267825
kpoint: 0.000000 0.000000 0.000000 weight: 1.000000
sdcontext: 32x2
basis size: 85355
c dimensions: 86368x256 (2699x128 blocks)
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BOSampleStepper: start scf iteration
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-1220.09610689
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95731250
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.31014864 0.13746358
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17565509 -0.76925384 0.14663991
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05632923 0.05317065 -0.00872699
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.68741579 -0.03486734 -0.02994383
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.70016316 0.36298748 0.02588423
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81212589 -0.43954553 0.12892688
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.73387138 -0.17008497 -0.24658003
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87870378 0.07432591 0.10561222
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51584706 0.38767218 -0.31181002
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63862092 -0.53217240 0.40486132
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.73220782 0.48203322 -0.13700890
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.62088662 0.01751788 0.11998703
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.80655882 0.30788418 0.07449705
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50321456 0.70369131 0.47889870
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.01378572 0.03341449 0.87448789
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62253921 -0.55451629 -0.40430576
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70405822 0.18808777 0.04261471
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86651663 0.02760627 0.39178064
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.31466964 -0.74822867 -0.04491664
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38977693 0.76708911 -0.36013065
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84532814 -0.21836856 0.12971529
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37167983 0.45212753 -0.25468184
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73147571 -0.31142703 0.30343263
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56595832 0.42053628 -0.25600747
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.64804968 -0.58076829 0.43975051
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65694421 0.62726332 -0.27825562
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19038487 -0.91214716 0.34961583
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35594889 0.28560351 -0.05583837
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.28741914 0.08475716 -0.03584224
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.68972353 0.16107981 -0.00659799
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.79226577 0.05077907 -0.05241466
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.92414414 0.28355366 0.10443593
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.54660377 -0.77543803 0.29480912
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72133879 0.21486481 0.01503666
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.86949306 -0.24347974 -0.01780363
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.74967881 -0.00112096 0.22917608
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.64413051 -0.59116750 -0.01559876
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74704863 -0.19140179 0.41518682
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.36406063 -0.68828928 0.46274037
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77707796 0.22882498 -0.00628745
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.78203985 -0.02554889 0.03039717
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84771581 0.10659573 0.00784461
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58582004 -0.40231318 0.21267286
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BOSampleStepper: end scf iteration
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0.00216837 0.00096077 0.02069401
23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
[qbox] set scf_tol 1.e-8
[qbox] set polarization MLWF_REF
[qbox] response 1.e-4 50 10
ResponseCmd: polarizability with amplitude 1.e-4
EnergyFunctional: 144 144 144
EnergyFunctional: vft->np012(): 2985984
0.00000000 0.00000000 0.00000000
0
BOSampleStepper: start scf iteration
512.00000000
-170.38609707
-170.38609733
-170.38609752
-170.38609735
-170.38609725
-170.38609710
-170.38609705
-170.38609700
-170.38609699
-170.38609698
-1100.43940404
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38519244
-170.38519249
-1100.43939950
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72437634
-170.38502877
-170.38502881
-1100.43939994
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82096681 0.33948214
-170.38539385
-170.38539386
-1100.43940030
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73876900 0.07378177 -0.00200746
-170.38562995
-170.38562995
-1100.43940040
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66912967 0.41049656 -0.05871023
-170.38553593
-170.38553593
-1100.43940042
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.02679834 -0.85256552 0.26188261
-170.38551517
-170.38551517
-1100.43940043
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12048783 0.26591649 -0.07061148
-170.38555765
-170.38555765
-1100.43940043
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02648679 -0.16449779 0.01980577
-170.38556524
-170.38556524
-1100.43940043
BOSampleStepper: end scf iteration
804.70457316
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38699534
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72517898
-170.38716722
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81980336 0.33920153
-170.38680405
-170.38680406
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73910977 0.07308315 -0.00169265
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66929804 0.41110698 -0.05876181
-170.38666368
-170.38666368
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03074896 -0.85865041 0.26402691
-170.38668578
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11750071 0.26558269 -0.07175056
-170.38664282
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.00348812 -0.15895440 0.01126980
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.38609320
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38588171
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76162519
-170.38581865
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-1100.43939215
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80242184 0.33715784
-170.38590299
-170.38590300
-1100.43939251
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76386544 0.02023753 0.02132169
-170.38597752
-170.38597752
-1100.43939260
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77318946 0.44793208 -0.06561426
-170.38596089
-170.38596089
-1100.43939262
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37746898 -0.74185178 0.19438504
-170.38597065
-170.38597065
-1100.43939264
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30237332 0.12158023 -0.09013086
-170.38598691
-170.38598691
-1100.43939264
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75489878 0.19744051 -0.15023007
-170.38599528
-170.38599528
-1100.43939265
BOSampleStepper: end scf iteration
804.70348994
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38630608
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76109679
-170.38637754
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80341953 0.33748145
-170.38629486
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76616445 0.02203853 0.02050878
-170.38622157
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77870747 0.45064127 -0.06599779
-170.38623900
-170.38623901
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37623913 -0.74436167 0.19477484
-170.38623031
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30869156 0.12377224 -0.08898194
-170.38621408
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75637355 0.19816475 -0.15018241
-170.38620579
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38617917
-170.38617922
-1100.43939307
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74474991
-170.38618997
-170.38619001
-1100.43939350
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77061149 0.31878213
-170.38615013
-170.38615014
-1100.43939384
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89009371 0.12338805 -0.02130272
-170.38611890
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82688359 0.51820081 -0.07320497
-170.38613065
-170.38613066
-1100.43939393
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17266929 -0.93360162 0.27066237
-170.38613463
-170.38613463
-1100.43939395
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.16500853 0.19065718 -0.09436829
-170.38613236
-170.38613236
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.92305405 0.26053594 -0.27948484
-170.38613715
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BOSampleStepper: end scf iteration
804.70318446
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.38600870
-170.38600875
-1100.43939425
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74542042
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77138282 0.45829245
-170.38609101
-170.38609101
-1100.43939525
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.01942862 -0.20521905 0.00558388
-170.38610583
-170.38610583
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72458003 0.34830859 0.03170376
-170.38607271
-170.38607271
-1100.43939513
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72065848 0.13159747 -0.18737121
-170.38605926
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82191582 0.46228871 -0.03179958
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1233.489
2019-07-02T12:39:24Z