7217ed20-9d8f-11e9-ba49-002590a1b1dc
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wrk_scan6 presto
Linux
c36.local
2019-07-03T12:38:23Z
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0014/md010.xml
LoadCmd: loading from ../../atomset/s0014/md010.xml
XMLGFPreprocessor: reading from ../../atomset/s0014/md010.xml size: 33816
XMLGFPreprocessor: read time: 0.002442
XMLGFPreprocessor: local read rate: 0.2749 MB/s aggregate read rate: 13.21 MB/s
XMLGFPreprocessor: tag fixing time: 3.099e-06
XMLGFPreprocessor: segment definition time: 0.0007231
XMLGFPreprocessor: boundary adjustment time: 3.815e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.5468
XMLGFPreprocessor: XML compacting time: 0.000917
XMLGFPreprocessor: total time: 0.5534
xmlcontent.size(): 33816
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: 0.6137 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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-328.92737947
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-398.56772478
-423.47200863
-1247.21805854
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-264.62266534
-269.96330022
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-1136.36138805
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81580574
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-112.51234417
-125.92814999
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-132.25700556
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.15646743 0.19541154
-193.53622744
-196.59068052
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34938397 -0.87094295 0.08354312
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.23189734 0.04491209 -0.08136797
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94860563 -0.06964201 -0.05725113
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.33039763 0.50306221 0.05672428
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06299576 -0.13520849 0.05644307
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56460917 0.66128704 -0.09928241
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80030485 0.20607281 -0.44292285
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80244471 0.52010719 -0.04129494
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81415411 -0.15051005 0.05941115
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02550006 0.23352998 -0.14945919
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96356873 -0.18659183 0.06236825
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64855233 0.44709818 -0.23655145
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.01365506 -0.47325861 0.22733862
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-170.89506331
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76900249 0.33498643 -0.08383527
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.41881274 -0.66442080 0.13036403
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78675508 0.32677873 -0.02435019
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.53661892 -0.68510935 0.15633761
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71893845 0.27946872 0.05017643
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18976868 -0.63610872 0.15489503
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76916461 0.07396635 0.08821048
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73951028 -0.39990585 0.07418037
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75931361 -0.18242513 0.31773151
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68933499 -0.55548800 0.26461739
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85348700 0.00515150 0.12024147
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64941885 -0.30978271 0.28506460
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80907945 0.07203608 0.03584686
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90705599 0.07008580 0.08063558
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94515227 0.26722122 -0.05484298
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69629496 0.19842130 0.01870556
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.51018432 -0.39045441 0.13640986
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.51313227 0.58895163 -0.01808308
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.53328723 0.58845732 0.49932224
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10577179 0.79351644 0.54739416
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13938903 0.54479511 0.81072201
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03182041 -0.11074286 0.76788024
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39560294 -0.42566483 -0.52755570
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60267551 0.03610306 0.18236383
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74777636 -0.29209145 0.34621456
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94810748 0.11488040 -0.04361578
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1569.755
2019-07-03T13:04:31Z