abeeeac4-9d5a-11e9-af12-002590a1b3d4
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wrk_scan6 presto
Linux
c37.local
2019-07-03T06:20:36Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0018/md070.xml
LoadCmd: loading from ../../atomset/s0018/md070.xml
XMLGFPreprocessor: reading from ../../atomset/s0018/md070.xml size: 33785
XMLGFPreprocessor: read time: 0.01841
XMLGFPreprocessor: local read rate: 0.0273 MB/s aggregate read rate: 1.75 MB/s
XMLGFPreprocessor: tag fixing time: 4.888e-05
XMLGFPreprocessor: segment definition time: 0.06252
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.8936
XMLGFPreprocessor: XML compacting time: 0.000505
XMLGFPreprocessor: total time: 0.978
xmlcontent.size(): 33785
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: 1.034 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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-401.38425623
-1203.41797761
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-272.15120784
-278.41619750
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-294.90566821
-297.84650492
-300.28586797
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-303.71002305
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-1149.48631053
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89103079
-85.24229995
-98.83093268
-116.63313739
-120.58741395
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-125.49324155
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.31062145 0.12317549
-189.78441792
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-200.39660693
-201.98620820
-203.39998008
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-1102.40573122
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22119466 -0.68805663 0.10979451
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.03943835 0.00088199 -0.04007517
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69874107 0.00818833 -0.02215131
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.24792634 0.41317743 0.01425226
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73573507 -0.01390665 -0.33958225
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12306187 0.31785444 -0.14818806
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74043257 -0.06768320 0.20144723
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75625921 0.49632298 -0.21213428
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91216666 0.09160015 0.10254506
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69827443 0.20585078 -0.25381521
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.92301106 -0.19515486 0.29341928
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72959846 0.54794545 -0.21468039
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.10182704 -0.52289625 0.18671809
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-170.75568427
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85208203 0.20503017 0.00985033
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-170.74042471
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90551509 0.27999803 -0.15901248
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93600927 0.03689825 0.18359145
-170.74172419
-170.74172762
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22783405 0.14399342 -0.12460624
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37239230 -0.03742317 0.06363720
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19449886 0.03385519 0.02258715
-170.73839914
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.64285956 0.40749716 0.08398854
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.48496065 0.67543243 0.53519864
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.27450473 0.60730969 0.73462164
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10172975 0.45853654 0.69840037
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43636637 -0.61149832 0.65070729
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37479330 -0.05506402 -0.67872703
-170.73733505
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56332867 -0.23089308 0.32163687
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-170.73739341
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74870196 -0.33755457 0.23994188
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-170.73767817
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94917070 -0.05992813 0.01397059
-170.73797768
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60078340 0.14600372 0.06098271
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18412386 -0.52575572 0.29237396
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75159509 0.35837193 0.00809067
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37530419 -0.67505727 0.22986207
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50184811 0.54982978 -0.34724687
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68008229 0.08544291 0.11943021
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59159256 0.50667592 -0.28440156
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BOSampleStepper: end scf iteration
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23.460000
23.460000
23.460000
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
-170.73804989
-170.73805016
-170.73805034
-170.73805017
-170.73805007
-170.73804993
-170.73804988
-170.73804982
-170.73804981
-170.73804981
-1100.49502263
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.73809611
-170.73809616
-1100.49501811
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76783459
-170.73809830
-170.73809834
-1100.49501852
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76825186 0.31984278
-170.73807516
-170.73807517
-1100.49501887
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95858631 0.14241604 -0.02829033
-170.73806386
-170.73806386
-1100.49501895
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67586938 0.44941756 -0.06690576
-170.73807601
-170.73807601
-1100.49501896
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25526182 -0.77950828 0.21590561
-170.73808845
-170.73808846
-1100.49501898
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19898104 0.14454619 -0.08625548
-170.73808853
-170.73808853
-1100.49501898
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93398557 0.28171801 -0.19816174
-170.73809137
-170.73809137
-1100.49501898
BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.73805111
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.73800659
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-1100.49502055
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76758473
-170.73801377
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-1100.49502096
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76844607 0.31988632
-170.73803772
-170.73803772
-1100.49502131
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95910475 0.14299657 -0.02854395
-170.73804909
-170.73804909
-1100.49502139
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67825943 0.45069198 -0.06706332
-170.73803736
-170.73803736
-1100.49502140
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25493299 -0.78143218 0.21626197
-170.73802512
-170.73802512
-1100.49502142
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20054718 0.14463052 -0.08606199
-170.73802470
-170.73802470
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93171646 0.28039722 -0.19771205
-170.73802162
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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
-170.73834410
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76478281
-170.73839939
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81180755 0.33945334
-170.73828539
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96491189 0.17625528 -0.04327672
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71338002 0.45554163 -0.06836687
-170.73825155
-170.73825155
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14184437 -0.94110449 0.30240170
-170.73827311
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05836557 0.22798384 -0.10401303
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17868232 -0.06655584 -0.01816056
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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
-170.73775855
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76480188
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81148705 0.33930548
-170.73782741
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96415231 0.17573133 -0.04304127
-170.73790209
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71042529 0.45399422 -0.06817380
-170.73786185
-170.73786185
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14317428 -0.93923781 0.30183208
-170.73784047
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05731747 0.22765637 -0.10388316
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17533286 -0.06792745 -0.01677579
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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
-170.73808603
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-1100.49501164
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75408420
-170.73811937
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-1100.49501206
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75575118 0.31538065
-170.73811314
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-1100.49501241
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76080970 0.03548820 0.01603792
-170.73810371
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78445146 0.50265514 -0.06827799
-170.73810623
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07568951 -0.93006030 0.27913449
-170.73810321
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05723856 0.21639207 -0.08700179
-170.73810211
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34581157 0.00163068 -0.11701291
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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
-170.73801657
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75405576
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-1100.49502753
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75589886 0.31543087
-170.73799948
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-1100.49502788
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76071399 0.03561551 0.01598509
-170.73800904
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-1100.49502796
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78615109 0.50343151 -0.06836250
-170.73800696
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07433705 -0.92956261 0.27894121
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-1100.49502799
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05916619 0.21689318 -0.08661867
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34489788 0.00142616 -0.11678776
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1214.161
2019-07-03T06:40:49Z