8d8918da-9cc3-11e9-8ba8-002590ab7ce6
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wrk_scan6 presto
Linux
c20.local
2019-07-02T12:18:51Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0006/md010.xml
LoadCmd: loading from ../../atomset/s0006/md010.xml
XMLGFPreprocessor: reading from ../../atomset/s0006/md010.xml size: 33791
XMLGFPreprocessor: read time: 0.01188
XMLGFPreprocessor: local read rate: 0.04229 MB/s aggregate read rate: 2.712 MB/s
XMLGFPreprocessor: tag fixing time: 4.411e-05
XMLGFPreprocessor: segment definition time: 0.03351
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.8798
XMLGFPreprocessor: XML compacting time: 0.0004909
XMLGFPreprocessor: total time: 0.9404
xmlcontent.size(): 33791
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: 1.004 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
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-304.94644469
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-374.23931713
-403.72381817
-1209.26057381
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-271.98053602
-277.92221676
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-1147.29860621
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98860988
-72.62002078
-87.38748921
-106.83995344
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-115.61698995
-116.86290112
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.29855870 0.15362196
-188.05122428
-193.24504589
-201.22898333
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-205.09996156
-205.72191151
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09246042 -0.70133540 0.16215046
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08754087 0.03934681 -0.04822301
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64624477 0.05116163 -0.02267063
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30998611 0.53353978 -0.03220845
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90428971 -0.04465917 -0.38094873
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.39314351 0.16414161 -0.30827499
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77416183 -0.14124650 0.35892482
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.54264394 -0.70815194 -0.08120970
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.40661397 0.79276418 -0.37665346
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77036976 -0.06331658 0.02184144
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.52873274 0.46850941 -0.26041585
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59613146 -0.57484221 0.32984500
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54846919 0.57339031 -0.26010513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00012645 -0.77920035 0.40474215
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-170.80357166
-1100.43560724
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85692096 0.47531530 -0.08872440
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-1100.43582208
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.50953846 -0.67489212 0.16859953
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-1100.43595864
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59061298 0.28853003 -0.04927134
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49459941 -0.02789642 -0.13921842
-170.74690435
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88164604 0.10123414 0.18340520
-170.74155237
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77369067 0.09614185 -0.27402131
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56333999 -0.35479215 0.34373646
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.24971499 -0.12298824 -0.10455835
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84971620 -0.18672652 0.21838268
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49777981 -0.21363681 0.17202110
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.83016356 0.15588727 -0.10871600
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.26219900 0.67815462 0.15538036
-170.74402891
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.11552899 0.31897561 0.85128169
-170.74402501
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.53137249 0.12603601 0.62245263
-170.74419905
-170.74419905
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76050135 -0.13164109 0.03071156
-170.74431889
-170.74431889
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68916559 0.19316516 0.07973006
-170.74433735
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85515430 -0.43095594 0.21477188
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13649775 -0.11613708 -0.04866238
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84298776 -0.30811306 0.26900001
-170.74440392
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51603526 0.24001913 -0.11180843
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62462983 -0.41719020 0.32161442
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BOSampleStepper: end scf iteration
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23.460000
23.460000
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90.000
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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
-170.74436911
-170.74436938
-170.74436956
-170.74436939
-170.74436930
-170.74436915
-170.74436910
-170.74436905
-170.74436904
-170.74436903
-1100.43616199
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.74435454
-170.74435459
-170.74435468
-170.74435471
-170.74435476
-170.74435477
-170.74435478
-170.74435478
-1100.43615787
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39203869
-170.74434538
-170.74434539
-1100.43615824
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35382639 -0.07295358
-170.74433385
-170.74433386
-1100.43615832
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93262631 0.34448858 -0.01160329
-170.74432714
-170.74432714
-1100.43615837
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71620189 0.21046978 -0.09009140
-170.74432288
-170.74432288
-1100.43615836
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83645933 0.22758300 0.01810117
-170.74432073
-170.74432073
-1100.43615835
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62545631 0.02972506 -0.06698017
-170.74431739
-170.74431739
-1100.43615834
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69692789 0.09129921 0.08550167
-170.74431507
-170.74431507
-1100.43615834
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51371690 -0.25074569 0.05765935
-170.74431245
-170.74431245
-1100.43615833
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97787627 0.14445577 0.10702215
-170.74431125
-170.74431125
-1100.43615833
BOSampleStepper: end scf iteration
805.18846942
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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 = -0.48724504
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47093603 0.00199345
-170.74443022
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-1100.43616152
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73478797 0.18001819 0.03380188
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93871523 0.24258726 -0.09425286
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95201334 0.29798854 0.02125073
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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
-170.74407943
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70240565
-170.74401461
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84746599 0.34765404
-170.74411877
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75036077 0.10670965 -0.01813809
-170.74418697
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75366161 0.44764265 -0.06219344
-170.74416058
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02772521 -0.89652596 0.26455231
-170.74415859
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11893149 0.26245572 -0.07857446
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12728227 -0.08160190 -0.06141999
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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
-170.74466162
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-1100.43616158
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70267508
-170.74473708
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-1100.43616204
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84700987 0.34756670
-170.74463632
-170.74463633
-1100.43616242
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75161463 0.10737928 -0.01839134
-170.74457075
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75501909 0.44845749 -0.06230327
-170.74459851
-170.74459852
-1100.43616253
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02493170 -0.90117857 0.26586640
-170.74460279
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11448737 0.26132736 -0.07995593
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14761077 -0.07521584 -0.06960670
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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
-170.74520964
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76043857
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78018869 0.32530335
-170.74507085
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86244169 0.09758586 -0.00938811
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63172517 0.41702947 -0.06231044
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23388652 -0.86333101 0.26029724
-170.74493194
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07615868 0.16505775 -0.10133559
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69439158 0.12971443 -0.18657853
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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
-170.74353142
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75911205
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-1100.43615205
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78101165 0.32532150
-170.74368448
-170.74368449
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85587069 0.09486825 -0.00827941
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62462601 0.41264324 -0.06174232
-170.74384722
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22851713 -0.84895538 0.25526024
-170.74383071
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08541861 0.16721352 -0.09774762
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68193528 0.12107961 -0.17924974
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1174.747
2019-07-02T12:38:25Z