14661040-9d16-11e9-a15f-002590780ea8
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wrk_scan6 presto
Linux
c11.local
2019-07-02T22:09:36Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0012/md040.xml
LoadCmd: loading from ../../atomset/s0012/md040.xml
XMLGFPreprocessor: reading from ../../atomset/s0012/md040.xml size: 33729
XMLGFPreprocessor: read time: 0.01025
XMLGFPreprocessor: local read rate: 0.04904 MB/s aggregate read rate: 3.139 MB/s
XMLGFPreprocessor: tag fixing time: 6.008e-05
XMLGFPreprocessor: segment definition time: 0.06293
XMLGFPreprocessor: boundary adjustment time: 1.001e-05
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.8822
XMLGFPreprocessor: XML compacting time: 0.0005469
XMLGFPreprocessor: total time: 0.9585
xmlcontent.size(): 33729
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: 1.018 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
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97182440
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.30667146 0.14125951
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18020340 -0.74421534 0.13703726
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.03819365 0.01388764 -0.05733176
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.71899736 0.03463242 -0.02462137
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.66185754 0.65567379 -0.00278555
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.53752305 -0.24232344 -0.33102265
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.11231360 0.43226210 -0.20320122
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.73785851 -0.17488197 0.16988519
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.58792688 0.53586056 -0.22831829
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82750455 -0.38603697 0.26320912
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.61928195 0.32666382 -0.18849187
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.35382070 -0.09992742 0.30219077
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.74631866 0.10585449 0.42277734
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.57604906 0.08087606 0.56438076
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.15374813 0.55585058 0.77257523
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03221479 -0.04340616 0.76829165
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65368194 -0.45942229 -0.59486000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79976356 -0.06013277 0.44249911
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90432899 -0.28055571 0.29509484
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82485324 0.37604311 -0.17412410
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73201901 -0.08926323 0.15221423
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.86756997 0.43337206 -0.19379044
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60867958 -0.47750041 0.31849365
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90140422 0.35365977 -0.04728719
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.87268825 0.27262837 -0.08840922
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79676573 0.08984621 0.02504170
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77510787 0.14238601 0.00330508
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76899513 0.27805368 -0.03374632
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.97378676 0.20092448 -0.07545507
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.30969677 0.80044718 0.22784547
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.00357580 0.17966940 0.85768828
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.54937993 -0.57878957 -0.10049817
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.03234802 0.11763805 -0.73342655
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.68991506 -0.04429302 0.15418050
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.70623420 -0.54445106 0.20333238
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.61227179 0.16191730 -0.06091954
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55728456 -0.63399138 0.48305451
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.49875496 0.45136516 -0.12624239
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.31225993 -0.57491577 0.33134325
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.85765044 0.37010722 -0.17384199
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45054273 0.24722948 -0.04349029
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50314537 0.19357736 -0.16710922
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BOSampleStepper: end scf iteration
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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
-170.75321215
-170.75321242
-170.75321260
-170.75321243
-170.75321233
-170.75321219
-170.75321214
-170.75321208
-170.75321207
-170.75321207
-1100.48318607
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.75329872
-170.75329877
-1100.48318155
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75062071
-170.75332841
-170.75332845
-1100.48318198
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81880275 0.34028403
-170.75329460
-170.75329461
-1100.48318235
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93506672 0.17155321 -0.04175295
-170.75326412
-170.75326412
-1100.48318245
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82168560 0.50593850 -0.07371972
-170.75327244
-170.75327245
-1100.48318247
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07259310 -0.94682130 0.29412198
-170.75326978
-170.75326978
-1100.48318249
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08621085 0.22871569 -0.09583174
-170.75326599
-170.75326599
-1100.48318249
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18933785 -0.03883153 -0.04118532
-170.75326586
-170.75326586
-1100.48318249
BOSampleStepper: end scf iteration
806.83847307
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.75312109
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75117847
-170.75310196
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-1100.48317093
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81981139 0.34077647
-170.75313941
-170.75313942
-1100.48317131
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94387283 0.17684666 -0.04393738
-170.75317346
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83502135 0.51321858 -0.07474229
-170.75316691
-170.75316691
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06935286 -0.93036626 0.28695625
-170.75317286
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11261945 0.22670048 -0.09161235
-170.75317703
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22908407 -0.02181380 -0.05302719
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.75320673
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.75298522
-170.75298526
-1100.48317074
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77427697
-170.75292140
-170.75292144
-1100.48317114
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77429513 0.32067955
-170.75299980
-170.75299981
-1100.48317147
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72113951 -0.02001549 0.03903411
-170.75306064
-170.75306064
-1100.48317156
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54321446 0.32755995 -0.05054510
-170.75304121
-170.75304121
-1100.48317157
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48606776 -0.74463639 0.22349026
-170.75303420
-170.75303420
-1100.48317159
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08654134 0.11729065 -0.11245840
-170.75304503
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78307780 0.21725946 -0.16542023
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.75321205
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.75343468
-170.75343473
-1100.48318138
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77389539
-170.75350922
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-1100.48318177
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77692581 0.32170451
-170.75343429
-170.75343429
-1100.48318211
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72746052 -0.01601457 0.03731232
-170.75337688
-170.75337688
-1100.48318219
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55518490 0.33339522 -0.05139733
-170.75339828
-170.75339828
-1100.48318221
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48469268 -0.75271182 0.22579869
-170.75340883
-170.75340883
-1100.48318222
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09461107 0.12166254 -0.11219261
-170.75339879
-170.75339879
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78701967 0.21749710 -0.16573755
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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
-170.75293498
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78697810
-170.75285644
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77222927 0.32513526
-170.75295144
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-1100.48318111
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73264001 -0.03701633 0.04786282
-170.75303370
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75385000 0.45552177 -0.06478042
-170.75300778
-170.75300778
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30348373 -0.78532805 0.23330828
-170.75300860
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.21426367 0.16914425 -0.08766746
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70623821 0.18578966 -0.14890060
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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
-170.75348487
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78744728
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77030334 0.32443737
-170.75348270
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72793018 -0.04010504 0.04917359
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73882004 0.44766246 -0.06376359
-170.75343153
-170.75343153
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30907538 -0.77941846 0.23182705
-170.75343421
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20668018 0.16660907 -0.08868004
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70319078 0.18405015 -0.14845075
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1248.590
2019-07-02T22:30:24Z