6cb8a20c-9d44-11e9-aeec-002590ab7d08
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wrk_scan6 presto
Linux
c19.local
2019-07-03T03:41:21Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0010/md060.xml
LoadCmd: loading from ../../atomset/s0010/md060.xml
XMLGFPreprocessor: reading from ../../atomset/s0010/md060.xml size: 33804
XMLGFPreprocessor: read time: 0.01773
XMLGFPreprocessor: local read rate: 0.02839 MB/s aggregate read rate: 1.818 MB/s
XMLGFPreprocessor: tag fixing time: 5.603e-05
XMLGFPreprocessor: segment definition time: 0.07272
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 1.192e-06
XMLGFPreprocessor: data redistribution time: 0.8906
XMLGFPreprocessor: XML compacting time: 0.0004799
XMLGFPreprocessor: total time: 0.9841
xmlcontent.size(): 33804
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: 1.043 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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-404.26535568
-1210.44845770
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 = -0.99087990
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.32134129 0.13779100
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17840876 -0.74671829 0.14323184
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04552730 0.03219929 -0.03931546
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68043181 0.03319931 -0.02242605
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.66596399 0.69499920 -0.02650185
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.61919894 0.04757575 -0.42015412
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.35771210 0.38526049 -0.32185726
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.79149442 -0.28815597 0.17902051
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.10421607 0.13779191 -0.09394758
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72911584 -0.04961669 0.47235812
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71404227 0.01158415 -0.67425682
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20332664 0.81926328 -0.50805065
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89343671 -0.24422039 0.37075678
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61295743 0.58893431 -0.21611675
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82374523 0.04790412 0.04873373
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85752018 0.35512463 -0.16322343
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46908674 -0.30091457 0.18391147
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56438477 0.38803494 -0.16299202
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.42869985 -0.76857567 0.24680208
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72067167 0.24085066 -0.02355130
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07798989 -0.12375969 -0.07259078
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86246123 -0.08270401 0.22146049
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86011797 0.27026127 -0.20571142
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76227245 -0.49046495 0.33823895
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81311997 0.35776181 -0.22239929
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.65690499 -0.27258083 0.22602758
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89364107 0.34791995 -0.06675689
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82213608 0.08583507 -0.00632826
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68665277 -0.01898050 0.04941429
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.74111262 -0.38382418 0.27180379
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.63204978 0.18375163 -0.03319651
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.63532701 -0.25980917 0.15485601
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.78309372 0.14625324 -0.01332563
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.62130737 -0.41728471 0.24096389
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75382531 -0.34600265 0.19853017
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.81652312 0.03579908 0.13849540
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.47761462 -0.58014327 0.11323393
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90845752 0.30599198 -0.02645614
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.40439148 -0.55941756 0.22792245
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.06891155 -0.78112159 0.20518873
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.64190673 0.45643703 -0.09363413
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.80284615 -0.58451175 0.05685336
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77774840 0.29853624 0.07744265
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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
-170.62989463
-170.62989489
-170.62989508
-170.62989491
-170.62989481
-170.62989466
-170.62989462
-170.62989456
-170.62989455
-170.62989454
-1100.45980102
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.62975519
-170.62975524
-1100.45979651
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77976200
-170.62975003
-170.62975007
-1100.45979691
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78587818 0.32956878
-170.62981168
-170.62981168
-1100.45979726
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72161602 -0.02273592 0.04126755
-170.62985646
-170.62985646
-1100.45979735
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84965906 0.50063394 -0.06967837
-170.62984330
-170.62984330
-1100.45979737
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27462369 -0.84032154 0.24345143
-170.62984614
-170.62984615
-1100.45979739
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23819020 0.16881451 -0.08629193
-170.62985530
-170.62985530
-1100.45979739
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90104701 0.25008002 -0.22015749
-170.62986107
-170.62986107
-1100.45979739
BOSampleStepper: end scf iteration
804.77834137
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.63002442
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77976694
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-1100.45977467
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78589846 0.32958735
-170.62997953
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72114151 -0.02290951 0.04133749
-170.62993587
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84915204 0.50032783 -0.06962551
-170.62994997
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27401153 -0.83935541 0.24318276
-170.62994840
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23826921 0.16888998 -0.08616399
-170.62993926
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89925657 0.24920573 -0.21970565
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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
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72510499
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82602201 0.33937004
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85934800 0.14567797 -0.03174096
-170.62963044
-170.62963045
-1100.45978013
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79317383 0.48024525 -0.06971719
-170.62957651
-170.62957651
-1100.45978014
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05976475 -0.95249649 0.28547165
-170.62957892
-170.62957892
-1100.45978016
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10281186 0.23443744 -0.08704365
-170.62960546
-170.62960545
-1100.45978016
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44127293 0.00564341 -0.13105848
-170.62961407
-170.62961407
-1100.45978016
BOSampleStepper: end scf iteration
804.77886118
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.63043162
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72504022
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82631388 0.33949962
-170.63032271
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85942203 0.14595012 -0.03186952
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79374061 0.48040926 -0.06973452
-170.63021698
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05881181 -0.95202232 0.28531145
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10318812 0.23456028 -0.08695907
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43855351 0.00495930 -0.13017443
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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
-170.62911298
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73341223
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84263060 0.35110845
-170.62928327
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83546485 0.12712710 -0.02444572
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69949222 0.43636648 -0.06401922
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03839658 -0.91525642 0.28486313
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08206471 0.24945224 -0.08981975
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06970043 -0.11004673 -0.00273914
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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
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73346509
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84285127 0.35125011
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83545305 0.12722165 -0.02452058
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69991336 0.43650227 -0.06401980
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03767976 -0.91549311 0.28499401
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08248531 0.24976751 -0.08983681
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06819691 -0.11032156 -0.00231916
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1204.324
2019-07-03T04:01:24Z