c251c5ec-9cde-11e9-b95b-0025907a3fb8
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wrk_scan6 presto
Linux
c15.local
2019-07-02T15:33:36Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0010/md020.xml
LoadCmd: loading from ../../atomset/s0010/md020.xml
XMLGFPreprocessor: reading from ../../atomset/s0010/md020.xml size: 33771
XMLGFPreprocessor: read time: 0.01956
XMLGFPreprocessor: local read rate: 0.0257 MB/s aggregate read rate: 1.647 MB/s
XMLGFPreprocessor: tag fixing time: 3.6e-05
XMLGFPreprocessor: segment definition time: 0.06308
XMLGFPreprocessor: boundary adjustment time: 5.96e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.8994
XMLGFPreprocessor: XML compacting time: 0.00052
XMLGFPreprocessor: total time: 0.9857
xmlcontent.size(): 33771
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: 1.046 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
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-405.12250888
-1211.89500385
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 = -0.93381576
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.30429553 0.13852905
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19632294 -0.74851870 0.13400749
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.14962861 -0.00517932 -0.09017319
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77899664 0.04643633 -0.03188070
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49366909 0.56823777 0.00611551
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86971982 0.04233855 -0.48662376
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.01358838 0.32107262 -0.16303176
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67654296 -0.24608691 0.20827761
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.15121788 0.21471174 -0.24641679
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.66742619 0.19386441 0.10304038
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82170927 0.20281434 -0.24249660
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.91433852 0.12639247 -0.14485879
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.85575014 -0.03134341 0.51347297
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26935537 0.35696003 0.83477420
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.37470792 0.39721428 0.68062217
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45637681 -0.15879873 0.66639984
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54477391 0.14963688 -0.68053909
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78227540 -0.22786114 0.51651361
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81099789 0.23519127 -0.08998338
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74488760 0.17445618 -0.09376785
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94011728 0.16609116 -0.02180136
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81261626 0.15466863 -0.04393691
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83290969 0.08004809 0.08148839
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89988742 0.23520473 0.00824712
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82030278 -0.06167773 0.08234551
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61212135 0.23909603 -0.05638223
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73795829 -0.45127843 0.30726977
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69959597 0.65851344 -0.23450956
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.88172839 0.36739955 -0.15692935
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.50655201 0.82336045 0.21975203
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03084467 0.34978896 0.86011772
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34276447 -0.41508081 0.26532517
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03293236 0.30951129 -0.83955654
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60706659 0.05258802 0.11557162
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68911131 -0.57777002 0.23398620
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49467584 0.42114632 -0.17104806
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.13052364 -0.65573421 0.41184232
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75285171 0.56427525 -0.10634603
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.06140097 -0.84416221 0.39896893
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58607633 0.38546494 -0.13430900
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.14259720 -0.69578771 0.31868078
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BOSampleStepper: end scf iteration
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14.67079899 20.77151739 1.63774130
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0.00098325 -0.04200557 0.02575881
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
-170.60269369
-170.60269396
-170.60269414
-170.60269397
-170.60269387
-170.60269373
-170.60269368
-170.60269362
-170.60269361
-170.60269361
-1100.46686676
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.60195979
-170.60195984
-1100.46686223
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73288633
-170.60183845
-170.60183849
-1100.46686267
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81012522 0.33433302
-170.60214233
-170.60214234
-1100.46686303
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82471077 0.11977830 -0.02064287
-170.60235468
-170.60235468
-1100.46686312
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74982818 0.45905901 -0.06613402
-170.60228305
-170.60228305
-1100.46686314
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11870051 -0.94353183 0.28319120
-170.60228198
-170.60228198
-1100.46686315
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06263224 0.22223637 -0.09613383
-170.60232066
-170.60232066
-1100.46686315
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.52300968 0.04027577 -0.17813565
-170.60233484
-170.60233483
-1100.46686315
BOSampleStepper: end scf iteration
805.07553780
0.00000000
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94.78465328
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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 = -0.73517311
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80611512 0.33316682
-170.60325962
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81894242 0.11323955 -0.01785616
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72762237 0.44907031 -0.06479835
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13392609 -0.94195106 0.28401007
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05075702 0.22136050 -0.09785107
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50238503 0.03080213 -0.17211230
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.60269257
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.60213249
-170.60213254
-1100.46685997
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73370134
-170.60205066
-170.60205070
-1100.46686041
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83058587 0.34170051
-170.60229995
-170.60229996
-1100.46686076
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86672333 0.14970069 -0.03390282
-170.60247752
-170.60247752
-1100.46686086
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82463015 0.49808726 -0.07117636
-170.60242098
-170.60242098
-1100.46686087
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04465431 -0.94433290 0.28427200
-170.60242740
-170.60242740
-1100.46686089
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14026550 0.23906077 -0.08754109
-170.60245855
-170.60245855
-1100.46686089
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.40851643 0.02771940 -0.13252088
-170.60246860
-170.60246860
-1100.46686089
BOSampleStepper: end scf iteration
805.07528280
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.60325739
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73467615
-170.60334942
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-1100.46686372
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82948762 0.34144293
-170.60310181
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-1100.46686408
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86771560 0.14950363 -0.03382461
-170.60292551
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81908535 0.49578353 -0.07088971
-170.60298368
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04828240 -0.94340983 0.28465870
-170.60297976
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13555462 0.23880423 -0.08855819
-170.60294858
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39576381 0.02340904 -0.12856848
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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
-170.60257129
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77179409
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76713446 0.32462407
-170.60257481
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80006315 0.04245585 0.01422508
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71092109 0.46489822 -0.06514073
-170.60258767
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11217910 -0.93805643 0.29893224
-170.60258262
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06461258 0.22299988 -0.09237049
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34743728 -0.02928111 -0.10019902
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.60269676
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.60281865
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77278604
-170.60286038
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-1100.46686874
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76700505 0.32468767
-170.60282676
-170.60282677
-1100.46686910
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81106840 0.04799978 0.01192135
-170.60280134
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-1100.46686919
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72253705 0.47174830 -0.06613113
-170.60281697
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-1100.46686921
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11160198 -0.90185697 0.28305560
-170.60282395
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-1100.46686923
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10123081 0.21131307 -0.08763093
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47062132 0.02173156 -0.13320858
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1267.843
2019-07-02T15:54:43Z