024588b0-9d29-11e9-9e61-002590ab7ca4
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wrk_scan6 presto
Linux
c25.local
2019-07-03T00:25:06Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0030/md045.xml
LoadCmd: loading from ../../atomset/s0030/md045.xml
XMLGFPreprocessor: reading from ../../atomset/s0030/md045.xml size: 33848
XMLGFPreprocessor: read time: 0.002953
XMLGFPreprocessor: local read rate: 0.1705 MB/s aggregate read rate: 10.93 MB/s
XMLGFPreprocessor: tag fixing time: 3.982e-05
XMLGFPreprocessor: segment definition time: 0.05727
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.8897
XMLGFPreprocessor: XML compacting time: 0.000468
XMLGFPreprocessor: total time: 0.9537
xmlcontent.size(): 33848
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: 1.013 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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-1210.91445133
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 = -0.83233775
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.24487167 0.15448425
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06544979 -0.71227021 0.18322581
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11605508 0.10052684 0.00000701
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69664440 -0.08535291 -0.05473933
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.65873467 0.63275828 0.02161892
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78180322 -0.12962182 -0.46998207
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.14634800 0.31873931 -0.26350160
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64691068 -0.24773989 0.26409219
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.09202706 -0.00125707 -0.27205365
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95416498 0.24245459 0.15044726
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72590759 0.33985743 -0.34043923
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.33472495 0.28171660 0.04293537
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69312528 0.38240043 -0.39166928
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00126630 -0.06255724 -0.08031241
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94741088 0.02430670 0.14112342
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74101839 0.27147887 -0.17477122
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04377600 0.22591256 -0.19206852
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91024832 -0.22318508 0.15962116
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49185757 0.36389565 -0.11429731
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74725235 -0.48902017 0.28783572
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48654405 0.37910244 -0.18834341
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22388488 -0.76815144 0.39030855
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67327241 0.40915323 -0.14963784
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12827100 -0.79870484 0.33577474
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83261364 0.51806392 -0.11652957
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.10770137 -0.70444814 0.33681419
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55227260 0.27961939 -0.04449632
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.33617560 -0.73278566 0.23877034
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74353365 0.49170193 -0.18849802
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50470016 -0.60476456 0.32824439
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55864709 0.30703454 -0.10982945
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44580212 -0.51049636 0.26719427
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91887709 0.35628760 -0.09233291
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46345973 -0.60991830 0.38281203
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61160110 0.32467069 -0.11258156
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.49695565 -0.58913730 0.30229967
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67756465 0.21471622 -0.09805344
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87947295 -0.30872706 0.32648861
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BOSampleStepper: end scf iteration
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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
-170.43698174
-170.43698201
-170.43698220
-170.43698203
-170.43698193
-170.43698178
-170.43698173
-170.43698168
-170.43698167
-170.43698166
-1100.38171759
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.43678961
-170.43678966
-1100.38171301
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70532233
-170.43676014
-170.43676019
-1100.38171346
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84871892 0.34716407
-170.43684357
-170.43684358
-1100.38171382
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90380542 0.20302080 -0.05725716
-170.43690347
-170.43690347
-1100.38171391
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65677804 0.39972462 -0.06058467
-170.43689176
-170.43689176
-1100.38171393
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18670486 -0.91633697 0.27514798
-170.43690375
-170.43690375
-1100.38171395
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09965447 0.23631560 -0.11519402
-170.43691701
-170.43691701
-1100.38171395
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38741998 0.04105609 -0.14930519
-170.43692720
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-1100.38171395
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 = -0.70540076
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84853078 0.34712538
-170.43714781
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90333201 0.20262628 -0.05711107
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65522886 0.39902611 -0.06048418
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18629713 -0.91476325 0.27484354
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09959078 0.23662134 -0.11506243
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38010096 0.03819170 -0.14642966
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.43697967
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.43642824
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76380907
-170.43633426
-170.43633430
-1100.38170929
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79180031 0.33387558
-170.43656474
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-1100.38170965
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78045058 0.00090485 0.03195456
-170.43673880
-170.43673880
-1100.38170974
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62611112 0.38254934 -0.06121864
-170.43667324
-170.43667324
-1100.38170976
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43803473 -0.73134310 0.19932126
-170.43664754
-170.43664754
-1100.38170977
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13549591 0.04812091 -0.11539033
-170.43666868
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72065947 0.18400059 -0.11881266
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BOSampleStepper: end scf iteration
804.47314308
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BOSampleStepper: start scf iteration
512.00000000
-170.43698662
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.43754509
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-1100.38172276
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76363724
-170.43765448
-170.43765452
-1100.38172318
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79212032 0.33402780
-170.43742700
-170.43742701
-1100.38172354
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77958535 0.00067255 0.03200752
-170.43725568
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-1100.38172363
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62608216 0.38248565 -0.06119004
-170.43732316
-170.43732316
-1100.38172365
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43677607 -0.73080326 0.19911563
-170.43735197
-170.43735197
-1100.38172367
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13698263 0.04876974 -0.11512478
-170.43733176
-170.43733176
-1100.38172367
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71951878 0.18364707 -0.11871471
-170.43732573
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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
-170.43763822
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-1100.38172498
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72792828
-170.43776901
-170.43776905
-1100.38172540
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59870179 0.23507635
-170.43753476
-170.43753478
-1100.38172577
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77200170 -0.15965255 0.10612261
-170.43730929
-170.43730929
-1100.38172587
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73990653 0.52160632 -0.09660510
-170.43740974
-170.43740974
-1100.38172590
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44615126 -0.74241728 0.21628721
-170.43745697
-170.43745697
-1100.38172593
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72687259 0.25412204 -0.06815134
-170.43743376
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-1100.38172594
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79377231 0.36466086 -0.18600398
-170.43743541
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84657716 0.08328881 0.05970701
-170.43744377
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80551907 0.21305410 -0.01402711
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BOSampleStepper: end scf iteration
804.47135820
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.43633524
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-1100.38170667
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72818897
-170.43621950
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59811630 0.23483413
-170.43645689
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77188878 -0.16000869 0.10631068
-170.43668530
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73508175 0.51851324 -0.09619137
-170.43658715
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44878991 -0.74069252 0.21597999
-170.43654293
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-1100.38170762
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72365726 0.25335333 -0.06912546
-170.43656732
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79267450 0.36386879 -0.18566696
-170.43656633
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84789069 0.08421089 0.05941423
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80450850 0.21120465 -0.01333747
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1246.453
2019-07-03T00:45:52Z