93130052-9d9c-11e9-92de-0025907483fe
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wrk_scan6 presto
Linux
c10.local
2019-07-03T14:12:21Z
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0002/md020.xml
LoadCmd: loading from ../../atomset/s0002/md020.xml
XMLGFPreprocessor: reading from ../../atomset/s0002/md020.xml size: 33791
XMLGFPreprocessor: read time: 0.002542
XMLGFPreprocessor: local read rate: 0.2637 MB/s aggregate read rate: 12.68 MB/s
XMLGFPreprocessor: tag fixing time: 2.861e-06
XMLGFPreprocessor: segment definition time: 0.0006549
XMLGFPreprocessor: boundary adjustment time: 1.597e-05
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.5177
XMLGFPreprocessor: XML compacting time: 0.0007539
XMLGFPreprocessor: total time: 0.5239
xmlcontent.size(): 33791
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: 0.5848 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
-12.90677460
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-123.41804314
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-245.68648906
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-324.52653775
-361.14039689
-394.01170727
-419.03092873
-1237.90252324
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-266.12140366
-271.62062975
-279.66560529
-282.58668624
-286.29967687
-288.58840196
-290.54249739
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-293.00790689
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-1140.83443682
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83584213
-98.03013268
-108.00387629
-122.69256357
-126.02540786
-129.64018750
-130.58187382
-1118.82391801
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19402757 0.18218301
-193.09983450
-196.41929686
-201.76888575
-203.38859690
-204.32518037
-1102.05680158
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38837361 -0.90004556 0.08928134
-178.19755319
-178.41900128
-178.68404222
-178.72687939
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19144928 0.05035094 -0.06625478
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-172.76198745
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84643475 -0.06691626 -0.04868219
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79717931 0.43017860 0.05783014
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89139351 -0.12739480 0.00217576
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43938134 0.48443746 -0.20191877
-170.90529488
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.00955220 -0.86881339 0.42493501
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43961544 0.48214834 -0.16083735
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.46143664 -0.78619155 0.36468862
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.85320259 0.03345692 0.04638176
-170.91120929
-170.91130787
-1100.66896502
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.47223960 0.77427672 0.16730947
-170.87604022
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.04476197 0.16173796 0.98564870
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.78385330 -0.20964479 -0.22064139
-170.84427311
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-1100.66939214
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.42694384 -0.79165191 0.22161309
-170.83313194
-170.83316234
-1100.66906498
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74938277 0.13096810 0.04718236
-170.85989591
-170.85991505
-1100.66893149
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64416126 -0.42930834 0.20267496
-170.89928569
-170.89930429
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89693161 0.21504486 -0.04621556
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67926901 -0.24859843 0.27166138
-170.89797409
-170.89798233
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.59302860 0.27165714 -0.06959585
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88069798 -0.29385666 0.22988307
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82562942 0.40996166 -0.18259484
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.96260933 -0.20870687 -0.02441210
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.28424123 0.74649712 -0.22488493
-170.90139612
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83065707 -0.37913229 0.07802768
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.26089486 -0.84285211 0.40352223
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90483669 0.03596683 0.22632822
-170.90206766
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73106179 -0.14975305 0.16182640
-170.90199087
-170.90199088
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67842873 0.20476958 -0.05467479
-170.90191973
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85873007 0.01594052 0.09673799
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63123770 0.27256779 -0.08244338
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67826456 -0.41641271 0.27639685
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82890659 0.13523613 -0.04560834
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66700064 -0.22157477 0.18463251
-170.90180205
-170.90180205
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84658217 -0.41575640 0.20707104
-170.90180018
-170.90180018
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66470192 -0.10567388 0.18591908
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-170.90180055
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.28779252 -0.80642349 0.43456693
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83355320 0.35866832 -0.06114947
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.42115712 -0.56518487 0.33385010
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61632142 0.10760694 -0.03977903
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78704484 -0.41680979 0.30452198
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1407.339
2019-07-03T14:35:48Z