f2e7ea4c-9d6a-11e9-b7e3-002590a1b190
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wrk_scan6 presto
Linux
c41.local
2019-07-03T08:17:07Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0010/md080.xml
LoadCmd: loading from ../../atomset/s0010/md080.xml
XMLGFPreprocessor: reading from ../../atomset/s0010/md080.xml size: 33804
XMLGFPreprocessor: read time: 0.02086
XMLGFPreprocessor: local read rate: 0.02414 MB/s aggregate read rate: 1.546 MB/s
XMLGFPreprocessor: tag fixing time: 6.199e-05
XMLGFPreprocessor: segment definition time: 0.04383
XMLGFPreprocessor: boundary adjustment time: 6.199e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.8632
XMLGFPreprocessor: XML compacting time: 0.00049
XMLGFPreprocessor: total time: 0.9307
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: 0.987 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 = -0.85421958
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.28184996 0.13453629
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22664469 -0.74621981 0.11370521
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.20857644 -0.01780853 -0.08202619
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.78193553 0.00877256 -0.03366269
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.48129472 0.51556326 0.02515154
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.53392134 -0.16423624 -0.24858342
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37278325 0.43599109 -0.04558268
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.75481141 -0.15460719 0.04639982
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56781130 0.54897638 -0.23487646
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80264737 -0.39831780 0.17909547
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.76001894 0.60386850 -0.20730001
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.56732905 -0.28696949 0.34725088
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.94631110 0.09733465 0.23885512
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03174096 0.93962062 0.32429728
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00202844 0.07619458 0.80121871
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50853418 -0.52030460 -0.33855656
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70087736 0.53000512 -0.18131827
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90952706 -0.18806973 0.29289104
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75127602 0.28472122 -0.14769829
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88751600 -0.11073653 0.35139980
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25475579 0.20521344 -0.39686990
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.39683305 0.09335505 -0.25319753
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62373039 -0.06556236 0.03884341
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17594905 -0.26884787 -0.19710546
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.86205337 0.26728477 0.07378274
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74653668 0.46544986 -0.19295875
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70521771 -0.06341317 0.06848021
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89991100 -0.26614195 0.07984422
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39895982 0.54871453 -0.27587533
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.53875693 -0.60748283 0.42647726
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.77594917 0.51971936 -0.14344661
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.81620597 -0.43078055 0.23981880
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57822276 0.36832392 -0.23784837
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.26933653 -0.63654312 0.37714791
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46199529 0.51236390 -0.21595985
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.34108822 -0.33427665 0.22687278
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90179196 0.38555045 -0.03368507
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95041062 0.00015146 -0.12460494
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.78200667 0.07064521 0.12496128
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.76180137 -0.31815296 -0.00406443
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.61153824 -0.38941709 0.40839650
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.11723219 -0.63573476 0.32830358
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90090425 0.30212107 -0.03659867
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.75318584 0.18472452 0.08321782
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.45569430 0.69576768 0.33677350
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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
-170.36219808
-170.36219835
-170.36219853
-170.36219836
-170.36219827
-170.36219813
-170.36219808
-170.36219802
-170.36219801
-170.36219800
-1100.45971798
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36163941
-170.36163946
-1100.45971348
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70989283
-170.36153919
-170.36153923
-1100.45971393
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85498844 0.34817586
-170.36176219
-170.36176219
-1100.45971429
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90649098 0.19521243 -0.05359837
-170.36190930
-170.36190931
-1100.45971438
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57461786 0.36269984 -0.05821941
-170.36185806
-170.36185806
-1100.45971439
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23989423 -0.92527097 0.28117540
-170.36184424
-170.36184424
-1100.45971441
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03664348 0.21938056 -0.11582060
-170.36187238
-170.36187238
-1100.45971441
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.37880380 -0.01448584 -0.10659118
-170.36188029
-170.36188029
-1100.45971441
BOSampleStepper: end scf iteration
804.57430587
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646.81841729
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36276848
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71128686
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85320604 0.34769665
-170.36265691
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90773316 0.19419925 -0.05312378
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57039672 0.36133306 -0.05808762
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.24015791 -0.87975920 0.26414824
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07403829 0.21439147 -0.10963685
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43269418 0.01533192 -0.12092211
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.36220812
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36231819
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76965985
-170.36236409
-170.36236413
-1100.45973389
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75776929 0.32024795
-170.36233568
-170.36233569
-1100.45973426
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87900502 0.10617948 -0.01257427
-170.36231778
-170.36231779
-1100.45973436
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63777733 0.41508307 -0.06116495
-170.36233164
-170.36233164
-1100.45973437
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26088463 -0.91697799 0.29207340
-170.36234089
-170.36234089
-1100.45973439
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02317812 0.18087068 -0.11535383
-170.36233507
-170.36233507
-1100.45973439
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47292680 0.02124384 -0.13442932
-170.36233309
-170.36233309
-1100.45973439
BOSampleStepper: end scf iteration
804.57321911
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36208957
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76882028
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75902465 0.32062808
-170.36208275
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87794323 0.10691864 -0.01292671
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64173224 0.41678589 -0.06134234
-170.36208968
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25461699 -0.91389589 0.29059442
-170.36208201
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.01825944 0.18236118 -0.11414290
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47044341 0.02033430 -0.13366188
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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
-170.36184389
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-1100.45972165
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75812639
-170.36177450
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-1100.45972207
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80039242 0.33424459
-170.36192035
-170.36192036
-1100.45972242
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91790690 0.13533988 -0.02569926
-170.36202178
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-1100.45972251
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69216471 0.44902405 -0.06695553
-170.36197344
-170.36197344
-1100.45972252
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19025658 -0.90456643 0.27243550
-170.36195531
-170.36195531
-1100.45972254
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09875343 0.17608654 -0.10376173
-170.36197505
-170.36197505
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64944141 0.11408617 -0.15389806
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BOSampleStepper: end scf iteration
804.57410954
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36256402
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75772884
-170.36264138
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80090319 0.33443536
-170.36249859
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-1100.45973583
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.91710824 0.13537607 -0.02577436
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69440035 0.45008192 -0.06705716
-170.36244870
-170.36244870
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18859192 -0.90517876 0.27235203
-170.36246835
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-1100.45973595
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09948333 0.17636432 -0.10365406
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65109405 0.11534544 -0.15492379
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1264.905
2019-07-03T08:38:11Z