90bacf72-9dbc-11e9-80cd-002590ab7ca4
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wrk_scan6 presto
Linux
c25.local
2019-07-03T18:01:21Z
c25.local
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0028/md035.xml
LoadCmd: loading from ../../atomset/s0028/md035.xml
XMLGFPreprocessor: reading from ../../atomset/s0028/md035.xml size: 33816
XMLGFPreprocessor: read time: 0.00261
XMLGFPreprocessor: local read rate: 0.2572 MB/s aggregate read rate: 12.36 MB/s
XMLGFPreprocessor: tag fixing time: 2.861e-06
XMLGFPreprocessor: segment definition time: 0.0006361
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.5276
XMLGFPreprocessor: XML compacting time: 0.0008061
XMLGFPreprocessor: total time: 0.5334
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: 0.5886 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
-12.51206603
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-124.91314601
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-419.79436039
-1240.69391577
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-265.02841658
-270.38350904
-278.08044008
-280.75723577
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-286.14638040
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-289.84438508
-290.70919796
-1137.16381502
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81610437
-103.65240785
-112.89938667
-126.53351567
-129.67060655
-132.99057688
-133.87160615
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.15328022 0.19898985
-194.58578432
-197.70623044
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-204.25633319
-205.16022801
-1102.19881542
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.33957783 -0.89466282 0.09281888
-177.32534654
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.20593727 0.04979439 -0.07344981
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97265374 -0.06571757 -0.06182335
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83072567 0.47006412 0.05930925
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73465730 -0.09826453 0.00444623
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75027850 0.57832296 -0.15549668
-170.30774499
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.27826677 -0.84720623 0.37228554
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.87186269 0.11271349 -0.11835079
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13943426 0.97437439 -0.04198425
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.29303276 -0.08400405 0.88338557
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.42831282 0.42785066 -0.18647783
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67431990 -0.11594247 0.32533088
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75241319 -0.27524446 0.50140532
-170.57172396
-170.57178170
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77115129 -0.56432150 0.24971116
-170.40563488
-170.40568698
-1100.74906580
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.40566993 0.46640953 -0.19437249
-170.43174222
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-1100.74929735
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62157036 -0.38023644 0.20878471
-170.46606159
-170.46608012
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79343833 0.38743188 -0.22161592
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17462864 -0.23836831 0.13449421
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71827384 0.25499633 -0.04019418
-170.44616212
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77769542 -0.31745160 0.13705449
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86354087 0.45428251 -0.16839054
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57405695 -0.02859203 0.10991117
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75665060 0.48262309 -0.15746594
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62982115 0.07099771 0.06256743
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94486445 0.19635510 0.09021513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59998170 -0.58985705 0.23631862
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87849162 0.15963743 0.12861761
-170.44662346
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55322684 -0.56833698 0.08266161
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.66733603 0.26532134 -0.40076270
-170.44635208
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26000885 0.69641431 -0.30263629
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.74611610 -0.22378987 0.43189871
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.46785807 0.35207094 0.08014447
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86994768 -0.15274414 0.22347471
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-170.44626382
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62121978 -0.13602792 0.26638593
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71237684 -0.45795450 0.27297711
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1397.722
2019-07-03T18:24:38Z