62de08a2-9dcc-11e9-bb34-002590780ea8
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wrk_scan6 presto
Linux
c11.local
2019-07-03T19:54:36Z
c11.local
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c40.local
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0020/md045.xml
LoadCmd: loading from ../../atomset/s0020/md045.xml
XMLGFPreprocessor: reading from ../../atomset/s0020/md045.xml size: 33794
XMLGFPreprocessor: read time: 0.001791
XMLGFPreprocessor: local read rate: 0.3749 MB/s aggregate read rate: 17.99 MB/s
XMLGFPreprocessor: tag fixing time: 3.099e-06
XMLGFPreprocessor: segment definition time: 0.000586
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.5177
XMLGFPreprocessor: XML compacting time: 0.000952
XMLGFPreprocessor: total time: 0.5232
xmlcontent.size(): 33794
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: 0.5784 s
[qbox] set ecut 130
[qbox] set ecuts 120
[qbox] set wf_dyn PSDA
[qbox] set xc SCAN
[qbox] set ecutprec 5
[qbox] set scf_tol 1.e-9
[qbox] set stress ON
[qbox] run -atomic_density 0 50 10
EnergyFunctional: 180 180 180
EnergyFunctional: vft->np012(): 5832000
|
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: 24x2
basis size: 161695
c dimensions: 162600x256 (6775x128 blocks)
0
BOSampleStepper: start scf iteration
512.00000000
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-1220.35195814
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 = -0.85532584
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.20151865 0.18313839
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18833343 -0.83471352 0.13541097
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.05086992 0.04172025 -0.03900464
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84852086 -0.00711049 -0.04104551
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43652635 0.58846741 0.02984519
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.40558314 -0.85061175 0.07198358
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.13884155 0.44485097 -0.36921324
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96866759 0.02913176 0.23258469
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43509914 0.34005208 -0.26213701
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17724609 0.12802468 0.12858278
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65453579 0.47247252 -0.19851635
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.94866461 -0.02900314 0.16563077
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.32127677 0.93549496 -0.07645524
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.31521145 0.44545793 0.70005683
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04857940 -0.02734776 0.87986321
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54859695 -0.58381573 -0.51720011
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62346409 0.08322765 0.17893677
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88478196 -0.21191468 0.28356040
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79723146 0.09840534 -0.14259250
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.53962051 0.31348063 -0.09519773
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47027774 -0.32262765 0.12123977
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68582530 0.26021601 -0.00419464
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45710128 -0.67214051 0.38204063
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76297231 0.42446384 -0.07977263
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.32857396 -0.66020453 0.37921610
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80118041 0.44237570 -0.15930418
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27983113 -0.68765000 0.38109852
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87228390 0.34248456 -0.12886513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48562863 -0.70913619 0.37383937
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.73653571 0.23004388 -0.09418448
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.53652988 -0.53386658 0.34467841
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68582119 0.26508890 -0.10996220
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80778379 -0.38369737 0.32961908
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39840731 0.23403571 -0.10801258
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46655904 -0.01969831 0.07418573
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60136662 0.13573972 -0.02754293
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.81501013 0.40879193 0.08331558
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.51413261 0.79667313 0.25987233
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.30743808 0.13418907 0.91223438
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.15849865 -0.60902054 0.08670882
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.21240951 0.54807107 -0.61341557
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84206333 -0.02131224 0.31121209
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96638149 -0.19458442 0.04939645
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56421414 0.32597402 -0.05005620
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25482698 -0.81754385 0.37766188
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86329535 0.42910381 -0.05993624
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1899.020
2019-07-03T20:26:14Z