78ec2846-9dd0-11e9-8428-002590ab7ce6
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wrk_scan6 presto
Linux
c20.local
2019-07-03T20:23:51Z
c20.local
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0002/md050.xml
LoadCmd: loading from ../../atomset/s0002/md050.xml
XMLGFPreprocessor: reading from ../../atomset/s0002/md050.xml size: 33764
XMLGFPreprocessor: read time: 0.00209
XMLGFPreprocessor: local read rate: 0.3208 MB/s aggregate read rate: 15.41 MB/s
XMLGFPreprocessor: tag fixing time: 1.907e-06
XMLGFPreprocessor: segment definition time: 0.0006249
XMLGFPreprocessor: boundary adjustment time: 3.815e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.5157
XMLGFPreprocessor: XML compacting time: 0.0009799
XMLGFPreprocessor: total time: 0.5216
xmlcontent.size(): 33764
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: 0.5769 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
-13.02017127
-66.46815292
-123.71337405
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-246.40442536
-285.87461797
-323.74456719
-359.68939055
-391.98061071
-416.70799857
-1235.71126427
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-262.96562931
-268.42439433
-276.35666168
-279.18090162
-282.73181362
-285.05637726
-287.19212999
-288.94989800
-290.49244432
-291.72029291
-1138.39265192
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76667303
-108.02074750
-117.00473224
-130.26259000
-133.32732209
-136.60696689
-137.48724304
-1114.52719398
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18430985 0.17040031
-194.17630117
-196.96824545
-201.47094183
-202.85428391
-203.62397675
-1102.09299443
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38635378 -0.86245490 0.09314900
-177.66166281
-177.87851097
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-178.19045332
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.23226609 0.03498039 -0.07942233
-172.63755764
-172.67243504
-1100.13692870
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90451659 -0.05426194 -0.05439618
-167.73359342
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-1100.28165035
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82383028 0.46769095 0.04722151
-170.24177039
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97317877 -0.08357520 -0.03447641
-172.18723328
-172.19721908
-1100.48382247
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66456937 0.61980568 -0.22886175
-170.61814611
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.04522815 -0.86820496 0.40619466
-169.86209083
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45989624 0.44100214 -0.17414618
-170.54546761
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-1100.60295153
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.44361927 -0.82734958 0.31390930
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.85306033 0.05398645 -0.08110582
-170.60795837
-170.60805176
-1100.66593022
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.38515861 0.75530077 0.10049413
-170.59711103
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-1100.66654363
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.35348608 0.08076365 0.83833690
-170.60792135
-170.60793999
-1100.66664818
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94300898 0.13999989 -0.25905836
-170.60412697
-170.60415661
-1100.66662032
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38364339 -0.67711653 0.09801012
-170.63216701
-170.63220099
-1100.66668138
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97278415 0.15458478 0.16380894
-170.65411362
-170.65413327
-1100.66681121
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84197695 -0.40739497 0.27612908
-170.69428562
-170.69430106
-1100.66690244
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73652615 0.43004870 -0.11709014
-170.70804819
-170.70805572
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.52960214 -0.72220907 0.43722801
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67248507 0.45795493 -0.12232458
-170.71462585
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38771999 -0.80155753 0.41390072
-170.71226365
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72426563 0.45493952 -0.12417498
-170.71276209
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19013259 -0.48230975 0.26604804
-170.71311653
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82409150 0.51525916 -0.11332313
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.81920613 -0.10248590 0.13896992
-170.71368384
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.47141387 0.81743820 0.15824271
-170.71350123
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-1100.66707184
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.13496562 0.34481851 0.89319371
-170.71369309
-170.71369309
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80028625 -0.33088107 0.06231527
-170.71478801
-170.71478802
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.34392955 -0.42300781 -0.58713446
-170.71539586
-170.71539587
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64377026 0.32436447 -0.09891850
-170.71526560
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63969292 -0.42010860 0.17521706
-170.71501021
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84308562 0.40732434 -0.14948978
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68977122 -0.47851141 0.35844438
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-170.71504617
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47134604 0.32424910 -0.13274475
-170.71496313
-170.71496313
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50280948 -0.52313938 0.35672410
-170.71489756
-170.71489757
-1100.66707167
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68090897 0.13852642 -0.07766317
-170.71489450
-170.71489450
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89342922 -0.25254768 0.33588406
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60558772 0.70228794 -0.34195500
-170.71493294
-170.71493294
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51640505 -0.52877728 0.33331050
-170.71494194
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46591343 0.19697028 -0.08335951
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1375.501
2019-07-03T20:46:46Z