3c2fddc6-9d53-11e9-b885-002590a1b41c
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wrk_scan6 presto
Linux
c42.local
2019-07-03T05:27:22Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0026/md065.xml
LoadCmd: loading from ../../atomset/s0026/md065.xml
XMLGFPreprocessor: reading from ../../atomset/s0026/md065.xml size: 33834
XMLGFPreprocessor: read time: 0.00292
XMLGFPreprocessor: local read rate: 0.1725 MB/s aggregate read rate: 11.05 MB/s
XMLGFPreprocessor: tag fixing time: 4.506e-05
XMLGFPreprocessor: segment definition time: 0.0681
XMLGFPreprocessor: boundary adjustment time: 5.96e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.9099
XMLGFPreprocessor: XML compacting time: 0.0004549
XMLGFPreprocessor: total time: 0.9841
xmlcontent.size(): 33834
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: 1.043 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)
0
BOSampleStepper: start scf iteration
512.00000000
-13.22221402
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-82.99081121
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-221.45453378
-268.54753566
-306.21953986
-342.32498108
-375.61233154
-403.71108480
-1208.89918335
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-269.21585541
-275.58318034
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-288.08582605
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-295.21731047
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-301.11878598
-302.35959290
-1148.17727861
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79415589
-97.04453519
-109.01558754
-124.73962045
-128.17956581
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-132.46851097
-1118.32288475
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.27350485 0.12743844
-191.41337778
-194.91068836
-200.28607824
-201.66743620
-202.81783377
-203.26028081
-1103.01760332
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23801913 -0.67670198 0.09101392
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19402540 -0.03757119 -0.07042089
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.36609243 0.01757132 -0.04450891
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12389157 -0.08681160 0.00508833
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87714136 0.30891202 -0.01999267
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80366329 -0.04226471 -0.09002741
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64912585 0.56659865 -0.18444562
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45861915 0.20953585 -0.16257356
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91592341 0.02904267 0.04754556
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94800654 0.02177981 0.02412737
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83259639 0.09128981 0.07685331
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.78446508 -0.56254278 0.24713282
-170.64657886
-170.64657956
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68646064 0.21407483 -0.08418594
-170.64534361
-170.64534413
-1100.43570890
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96325210 0.02788498 -0.18047661
-170.64649583
-170.64649639
-1100.43570935
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62650545 0.02846232 0.27766182
-170.64857217
-170.64857235
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87659151 -0.37214648 0.22181255
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50817590 0.39573433 -0.09509191
-170.65062829
-170.65062834
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08610653 -0.82960667 0.46981145
-170.65024640
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73459277 0.59606459 -0.12563786
-170.65042427
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19950147 -0.78812448 0.36116501
-170.65027032
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69492160 0.27996024 -0.08331923
-170.65004796
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.16527301 -0.70264691 0.18193525
-170.64985698
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.53216224 0.31295104 -0.06972828
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26267140 -0.77920638 0.32899928
-170.64981949
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63701671 0.36627548 -0.04235561
-170.64980306
-170.64980306
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29609995 -0.84639237 0.40703800
-170.64978870
-170.64978870
-1100.43571266
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60410337 0.42460065 -0.06697737
-170.64979498
-170.64979498
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13531290 -0.84510386 0.37957868
-170.64979982
-170.64979982
-1100.43571266
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73155739 0.35861345 -0.04070513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27806618 -0.86041154 0.37827194
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BOSampleStepper: end scf iteration
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[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
-170.64980339
-170.64980366
-170.64980384
-170.64980367
-170.64980358
-170.64980343
-170.64980338
-170.64980333
-170.64980331
-170.64980331
-1100.43570698
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.64939530
-170.64939535
-1100.43570241
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73782059
-170.64931534
-170.64931538
-1100.43570286
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80765914 0.33582870
-170.64947549
-170.64947549
-1100.43570322
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82443332 0.11251714 -0.01773652
-170.64958653
-170.64958653
-1100.43570332
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74181828 0.45650772 -0.06490129
-170.64954159
-170.64954159
-1100.43570334
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06645953 -0.94316349 0.29612486
-170.64952947
-170.64952947
-1100.43570335
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06381665 0.25331412 -0.09628110
-170.64955033
-170.64955033
-1100.43570335
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17269492 -0.08909593 -0.04584734
-170.64955303
-170.64955303
-1100.43570335
BOSampleStepper: end scf iteration
805.29518832
0.00000000
-1310.38231932
127.07218139
-450.77996025
-271.64079865
95.05924747
646.81841729
0.00000000
0.00000000
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.65021527
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-1100.43571346
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73786743
-170.65030205
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-1100.43571390
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80816178 0.33611079
-170.65014283
-170.65014284
-1100.43571427
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82384267 0.11232500 -0.01767074
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73884708 0.45474772 -0.06468092
-170.65007737
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06359958 -0.93767883 0.29477766
-170.65008985
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-1100.43571440
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06557441 0.25425271 -0.09546055
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.15035407 -0.09635705 -0.03678880
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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
-170.64893555
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74743188
-170.64878570
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77149724 0.31760851
-170.64913385
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71769565 0.02191008 0.02121785
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84219734 0.52588836 -0.07058964
-170.64927558
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.04945675 -0.86360195 0.25632520
-170.64927005
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13311252 0.23966763 -0.05494418
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03713202 -0.11699915 -0.02155551
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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
-170.65067532
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74770762
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77106723 0.31750398
-170.65048507
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-1100.43571558
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71706993 0.02124257 0.02146948
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84345503 0.52662986 -0.07062216
-170.65034412
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.04867054 -0.86629840 0.25718377
-170.65035017
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13308422 0.23998346 -0.05524730
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04914068 -0.11412996 -0.02569281
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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
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75517151
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80646309 0.33926405
-170.65014731
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87142089 0.12166093 -0.01964410
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70943750 0.45021603 -0.06648706
-170.65006712
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12343046 -0.94494087 0.29958134
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03148753 0.21939943 -0.09849721
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18918278 -0.07170590 -0.03885262
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
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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 = -0.75521014
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80638475 0.33922000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87116435 0.12149968 -0.01955220
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
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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 = -0.03114788 0.21917949 -0.09860534
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.19088002 -0.07114101 -0.03963788
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1113.769
2019-07-03T05:45:55Z