012dd108-9de2-11e9-ab4d-002590780e5c
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wrk_scan6 presto
Linux
c04.local
2019-07-03T22:29:21Z
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0004/md060.xml
LoadCmd: loading from ../../atomset/s0004/md060.xml
XMLGFPreprocessor: reading from ../../atomset/s0004/md060.xml size: 33830
XMLGFPreprocessor: read time: 0.002023
XMLGFPreprocessor: local read rate: 0.3319 MB/s aggregate read rate: 15.95 MB/s
XMLGFPreprocessor: tag fixing time: 2.146e-06
XMLGFPreprocessor: segment definition time: 0.001679
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 1.192e-06
XMLGFPreprocessor: data redistribution time: 0.5197
XMLGFPreprocessor: XML compacting time: 0.001742
XMLGFPreprocessor: total time: 0.5273
xmlcontent.size(): 33830
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: 0.5836 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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-1220.21494802
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 = -0.83049201
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19312713 0.18321958
-194.77042869
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20766527 -0.76897911 0.13725265
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.19959363 0.04137475 -0.11151703
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.99586847 0.05256452 -0.06217737
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50271713 0.64983789 -0.00291963
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84966059 0.11359925 -0.50848680
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22133683 0.53650442 -0.19530350
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95480768 -0.00911807 -0.21324789
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63582079 0.49771400 -0.07082811
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38092556 -0.32034522 0.23930272
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72804144 0.52140903 -0.09137279
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.97650004 -0.10192772 0.18299051
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.22784776 0.87580298 0.16519097
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.08805768 0.24187689 0.85289465
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35445465 -0.09338834 0.49662869
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76034851 0.03067950 -0.35501596
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77891517 0.54440540 -0.16884763
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62786367 -0.38317806 0.17681901
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.27144218 -0.34903466 -0.10583807
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76873286 0.01544985 0.16601995
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51982551 0.27102305 -0.18541590
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70648964 -0.14916829 0.18689114
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85143398 0.01211632 -0.01221359
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81495660 0.00492731 0.16975703
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.05533806 -0.85115402 0.41489099
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74971091 0.47566695 -0.09710091
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.61720370 -0.52977569 0.23690722
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.78949404 0.36354930 0.03668603
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.40756230 0.51058475 0.45439494
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.38093483 0.61033104 0.67973663
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.02903958 0.55588605 0.76411296
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.33936552 -0.31692131 0.73748769
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34728612 -0.51200635 -0.73723684
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78542511 -0.14505396 0.36296040
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71074588 -0.24371426 0.20967197
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88733352 -0.13805111 0.03824209
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79652267 0.42914728 -0.06246950
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.28420130 -0.74047340 0.41196441
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.41905047 0.40055481 -0.00842960
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.47001774 -0.69750059 0.46732838
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75580610 0.13329821 0.12902342
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55819699 -0.77393345 0.10902084
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65554788 0.14804984 0.13753322
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.49839210 -0.48145970 0.27173873
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84710766 0.15700306 -0.01289975
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1516.659
2019-07-03T22:54:37Z