4492ac2e-9dfc-11e9-bedf-002590a1b19a
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wrk_scan6 presto
Linux
c28.local
2019-07-04T01:37:21Z
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[qbox] set nrowmax 24
[qbox] load ../../atomset/s0006/md075.xml
LoadCmd: loading from ../../atomset/s0006/md075.xml
XMLGFPreprocessor: reading from ../../atomset/s0006/md075.xml size: 33784
XMLGFPreprocessor: read time: 0.003864
XMLGFPreprocessor: local read rate: 0.1735 MB/s aggregate read rate: 8.338 MB/s
XMLGFPreprocessor: tag fixing time: 2.146e-06
XMLGFPreprocessor: segment definition time: 0.0007191
XMLGFPreprocessor: boundary adjustment time: 4.053e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.5296
XMLGFPreprocessor: XML compacting time: 0.000936
XMLGFPreprocessor: total time: 0.5372
xmlcontent.size(): 33784
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: 0.592 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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-416.75129365
-1236.01483113
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
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-268.68478642
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-1138.11815281
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76996008
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-117.06488987
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-136.41149395
-137.26962609
-1113.78257266
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18920424 0.16606759
-193.75541900
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-202.30574198
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35421888 -0.84169048 0.10502841
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.04848952 0.08866937 -0.01662946
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98888420 -0.10214378 -0.06955252
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68823960 0.43382260 0.06114191
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95423566 -0.22363603 0.01530334
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.38505764 0.50938416 -0.21631808
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44491420 -0.12264787 -0.06028453
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.73075084 -0.00602642 -0.12886226
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.65997786 0.41689617 -0.18525684
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89878060 -0.29756444 -0.25825224
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.44626140 0.64993859 -0.18383178
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.20479795 -0.58102365 0.42772662
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.58627446 0.62892412 0.15725143
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.42687029 -0.89298426 -0.12982702
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09039629 0.76130824 -0.51588553
-170.48225521
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71497688 -0.17223933 0.41039561
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60445832 0.11734715 -0.53963998
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66011831 0.48836337 0.04019849
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82380638 0.11862501 -0.30057395
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51723516 0.38859552 -0.10508233
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.31660698 -0.20597604 0.13045540
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62187965 0.25688824 0.04776268
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69172639 -0.09331337 -0.09177189
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35313181 0.31108136 -0.34470498
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90183062 0.39978249 0.03168107
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72336387 0.42865543 -0.30741686
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98392671 -0.01133386 0.17589104
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61044360 0.03432103 -0.10094930
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75232735 0.15495611 0.06082915
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.63164692 -0.59937092 0.20372453
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.27859000 0.50902710 -0.09051386
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.74099329 0.31891311 0.20417914
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.45953866 0.53931034 0.52169076
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.06895109 0.47331477 0.57785402
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20398785 -0.01572377 0.90354968
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.42884096 -0.64096990 -0.10003771
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74658615 -0.33026468 0.49961971
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82478415 -0.23460002 0.04536609
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86345085 -0.35533232 0.21348579
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.95335109 0.16653893 0.14680243
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.40806853 0.20567558 -0.06500955
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80885823 0.12584818 0.03309169
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88589654 -0.07749937 -0.03775569
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57870678 0.72971099 -0.30905129
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1500.397
2019-07-04T02:02:21Z