0aecd9ac-9da9-11e9-a7d7-002590a1b41c
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wrk_scan6 presto
Linux
c42.local
2019-07-03T15:41:36Z
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0020/md025.xml
LoadCmd: loading from ../../atomset/s0020/md025.xml
XMLGFPreprocessor: reading from ../../atomset/s0020/md025.xml size: 33801
XMLGFPreprocessor: read time: 0.001954
XMLGFPreprocessor: local read rate: 0.3436 MB/s aggregate read rate: 16.5 MB/s
XMLGFPreprocessor: tag fixing time: 2.861e-06
XMLGFPreprocessor: segment definition time: 0.0006051
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.5459
XMLGFPreprocessor: XML compacting time: 0.000839
XMLGFPreprocessor: total time: 0.5519
xmlcontent.size(): 33801
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: 0.6066 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)
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BOSampleStepper: start scf iteration
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-1228.52268418
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 = -0.70113501
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19046243 0.15041321
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43418070 -0.79249083 0.07454453
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.47604043 -0.04749650 -0.14331789
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.86314811 -0.01723806 -0.04181372
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.31986378 0.53047461 0.04492948
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49777567 -0.37548298 -0.10100972
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66916739 0.58138588 -0.01804812
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72898309 -0.11889876 0.05097830
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70654036 0.60165587 -0.20675434
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71574920 -0.49042336 0.15114262
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61406430 0.50529717 -0.19497613
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.33743346 -0.74361133 0.37882900
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60190958 0.33570788 -0.07341884
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.14090747 -0.71267655 0.19870263
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.83265541 -0.01251526 0.10379898
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.77435347 0.52309193 0.15880437
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.14039708 0.58583839 0.67607673
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.07978344 0.34844490 0.87348758
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11873261 0.34346718 0.89595590
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10371936 0.41358108 0.78302934
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.15518276 -0.21532948 0.74762392
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76518250 -0.59340006 -0.22749574
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57747198 0.00546219 0.22652373
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.02774360 -0.34335494 0.45260108
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50005552 -0.77943266 -0.11348165
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00606095 0.79400277 -0.54042720
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69913421 -0.31161772 0.53253018
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.42543280 0.21606480 -0.50480272
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.86913687 0.47698294 0.03864557
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82918866 0.42092446 -0.27324569
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.90988242 0.30219546 -0.04982852
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.45717533 0.04158944 -0.08483691
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.88117171 0.00327681 0.15239323
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74315116 0.31956370 -0.09697585
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72732445 -0.51007018 0.32687735
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.92665247 0.10034474 0.01631954
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.89898886 -0.18404091 0.17972223
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84028681 0.26403402 -0.01165157
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93361235 0.05121716 0.06203980
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72424520 0.44931642 -0.13481821
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69992579 -0.56178403 0.30045275
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.44180032 0.18855839 -0.05842614
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.25833829 0.02522566 -0.09960187
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74206985 -0.00697404 0.07648688
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49483681 -0.62539238 0.16010896
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29599822 -0.56262005 0.37115863
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26809122 -0.77844575 0.37707961
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1866.209
2019-07-03T16:12:41Z