21e04e7a-9d43-11e9-b9cd-002590ab7cf8
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wrk_scan6 presto
Linux
c17.local
2019-07-03T03:32:06Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0004/md060.xml
LoadCmd: loading from ../../atomset/s0004/md060.xml
XMLGFPreprocessor: reading from ../../atomset/s0004/md060.xml size: 33830
XMLGFPreprocessor: read time: 0.02156
XMLGFPreprocessor: local read rate: 0.02335 MB/s aggregate read rate: 1.496 MB/s
XMLGFPreprocessor: tag fixing time: 4.506e-05
XMLGFPreprocessor: segment definition time: 0.05283
XMLGFPreprocessor: boundary adjustment time: 5.96e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.8996
XMLGFPreprocessor: XML compacting time: 0.0004601
XMLGFPreprocessor: total time: 0.9769
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: 1.033 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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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.99220475
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.30204774 0.15238194
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01515744 -0.57772616 0.16519479
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.11862370 0.03219380 -0.07428378
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.70574381 0.10816881 -0.02495976
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.12403505 0.28645280 -0.01893794
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72655641 -0.12150523 -0.09689283
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.28972820 0.27910588 -0.33137747
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.78990876 0.21434433 0.38202033
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12231254 -0.08607223 -0.16836649
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.83290855 0.50148345 -0.04702003
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66352829 0.06748013 -0.04971363
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.58995570 0.42647960 -0.17596671
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61053356 -0.64829902 0.26711889
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48979249 0.51952713 -0.23545533
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14946835 -0.51292356 0.40295647
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.83414943 -0.03531354 0.18235737
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.66029995 0.63810828 0.05503849
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.16164142 0.46095281 0.73459294
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12662350 0.29946252 0.91880802
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11231174 0.37663339 0.86373439
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19882988 -0.23548024 0.93307376
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58718510 -0.56969679 -0.46690207
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72077406 0.04248222 0.29691886
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27946767 -0.43065046 0.56385026
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.13617147 -0.82895364 0.00182826
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23135405 0.81477106 -0.40857577
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72935117 -0.32962191 0.35887654
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.53747917 0.50170212 -0.39883140
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.83712067 -0.12699552 0.29659203
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58883834 0.37681137 -0.27995975
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94000266 -0.19421726 0.24329109
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71770824 0.57870876 -0.22766228
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.13861303 -0.80089188 0.32369690
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51117329 0.25286676 -0.01301180
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82779548 0.33231515 -0.19168533
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.97155749 0.03805561 0.08824506
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59046256 0.33063286 -0.15031064
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.10748636 -0.00050189 -0.01274934
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.72752182 0.12228766 -0.01903882
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.55401035 0.51511995 0.15626275
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.27408222 0.56775951 0.57087002
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.08191097 0.33545236 0.61854510
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37078223 -0.12280569 0.50300884
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63875879 -0.56270106 -0.05702916
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58940925 -0.17798739 0.25168938
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73115223 -0.34414928 0.10443811
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95601808 0.02425801 0.09327933
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BOSampleStepper: end scf iteration
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23.460000
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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
-170.53502089
-170.53502115
-170.53502134
-170.53502117
-170.53502107
-170.53502093
-170.53502088
-170.53502082
-170.53502081
-170.53502081
-1100.41211835
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.53532934
-170.53532940
-1100.41211376
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68421239
-170.53541400
-170.53541404
-1100.41211422
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91232871 0.37216915
-170.53531279
-170.53531280
-1100.41211461
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84515138 0.18354682 -0.04978687
-170.53525229
-170.53525229
-1100.41211471
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61764336 0.36710816 -0.05747485
-170.53528192
-170.53528192
-1100.41211473
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09453013 -0.95346895 0.28455564
-170.53529542
-170.53529542
-1100.41211475
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09866418 0.23100011 -0.09400784
-170.53528583
-170.53528583
-1100.41211475
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35785723 -0.01810335 -0.09652307
-170.53528670
-170.53528670
-1100.41211475
BOSampleStepper: end scf iteration
804.87625022
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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 = -0.68145324
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91651721 0.37349772
-170.53475608
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84609142 0.18675320 -0.05139545
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62705595 0.37004567 -0.05783809
-170.53480393
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08733741 -0.93251157 0.27542066
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13250430 0.22970158 -0.08833409
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43429521 0.01193210 -0.11711496
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.53501670
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.53539805
-170.53539810
-1100.41210539
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71502638
-170.53547653
-170.53547657
-1100.41210584
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86161561 0.35207053
-170.53532507
-170.53532507
-1100.41210620
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94526159 0.22919939 -0.06657581
-170.53522173
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-1100.41210630
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72848104 0.42590103 -0.06560015
-170.53525654
-170.53525654
-1100.41210632
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18492040 -0.93165547 0.28096566
-170.53526055
-170.53526055
-1100.41210633
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09225377 0.20777327 -0.10750611
-170.53524032
-170.53524032
-1100.41210634
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63398847 0.09382512 -0.19396186
-170.53523200
-170.53523200
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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
-170.53463860
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72100703
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85515676 0.35035151
-170.53474320
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-1100.41211781
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96218928 0.23426073 -0.06831521
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72153434 0.42599051 -0.06599145
-170.53483035
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20107980 -0.86391460 0.25630229
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13006591 0.19018825 -0.10098391
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72543371 0.14866937 -0.20671639
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.53502069
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.53490717
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80635626
-170.53488322
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-1100.41211384
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71077257 0.30622804
-170.53494020
-170.53494021
-1100.41211420
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87273780 0.03208555 0.02151878
-170.53500331
-170.53500331
-1100.41211429
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83022268 0.54883053 -0.07437302
-170.53499449
-170.53499450
-1100.41211430
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12718433 -0.89568031 0.28158031
-170.53501149
-170.53501149
-1100.41211432
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09924744 0.17194339 -0.08888252
-170.53502086
-170.53502086
-1100.41211432
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54107770 0.07951674 -0.12557221
-170.53502768
-170.53502768
-1100.41211432
BOSampleStepper: end scf iteration
804.87672415
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BOSampleStepper: start scf iteration
512.00000000
-170.53501850
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.53512973
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-1100.41210905
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80676317
-170.53517231
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-1100.41210946
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70923745 0.30552006
-170.53512835
-170.53512835
-1100.41210982
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87106010 0.02999150 0.02243282
-170.53507935
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76295524 0.50948369 -0.07019342
-170.53509152
-170.53509152
-1100.41210992
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17791444 -0.89546025 0.28440805
-170.53508511
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07533714 0.16848662 -0.09558018
-170.53507856
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54135984 0.07973100 -0.12645584
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1356.484
2019-07-03T03:54:42Z