36d93cb4-9ccc-11e9-ad1a-0cc47a02b538
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wrk_scan6 presto
Linux
c06.local
2019-07-02T13:20:51Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0024/md010.xml
LoadCmd: loading from ../../atomset/s0024/md010.xml
XMLGFPreprocessor: reading from ../../atomset/s0024/md010.xml size: 33799
XMLGFPreprocessor: read time: 0.01353
XMLGFPreprocessor: local read rate: 0.03721 MB/s aggregate read rate: 2.382 MB/s
XMLGFPreprocessor: tag fixing time: 6.318e-05
XMLGFPreprocessor: segment definition time: 0.05305
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.8863
XMLGFPreprocessor: XML compacting time: 0.0006139
XMLGFPreprocessor: total time: 0.9759
xmlcontent.size(): 33799
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: 1.039 s
[qbox] set ecut 85
[qbox] set wf_dyn PSDA
[qbox] set xc SCAN
[qbox] set ecutprec 4
[qbox] set scf_tol 1.e-9
[qbox] run -atomic_density 0 50 10
EnergyFunctional: 144 144 144
EnergyFunctional: vft->np012(): 2985984
|
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: 32x2
basis size: 85355
c dimensions: 86368x256 (2699x128 blocks)
0
BOSampleStepper: start scf iteration
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-1206.26265929
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 = -0.98460198
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.29758525 0.15328233
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13017170 -0.74754411 0.16144482
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.07271258 0.04245535 -0.03961964
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69576567 0.03594609 -0.02741556
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.63855496 0.70426471 -0.03293003
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.59995010 0.05691097 -0.42107281
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.37127900 0.35454834 -0.30628922
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74554587 -0.28821659 0.21285607
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.26164706 -0.09446735 -0.13534081
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70072432 0.24343619 0.29422825
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76355821 -0.17575080 -0.59961650
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.01882325 0.73120236 -0.50788361
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89545531 -0.23562972 0.37287127
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70362719 0.64569179 -0.24526609
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73366337 0.06277503 0.02358739
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78513970 0.28426317 -0.12066679
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.63246480 -0.30822809 0.18128301
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74888339 0.48712940 -0.18266050
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.38696921 -0.67249710 0.23600667
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.88652615 0.12100132 0.06217654
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61065710 0.25408676 -0.16497991
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47600580 -0.74261390 0.44125361
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68245182 0.32816801 -0.17096415
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00008006 -0.52646152 0.17095541
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85445941 0.25857584 -0.02858312
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77642533 -0.18567646 0.00757027
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90121187 0.37672749 0.01678892
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10880617 -0.77536458 0.39018178
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77419795 0.38796240 -0.03282240
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.08838927 -0.65946571 0.29903072
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.67832040 0.22877477 -0.04769994
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.45528654 -0.69518020 0.29866981
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.85592574 0.42054924 -0.05713983
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.22110580 -0.82686199 0.33994353
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.92880071 0.11292388 0.10065511
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.36293165 -0.70828410 0.46531274
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.67142267 0.66605769 -0.24368845
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.84597396 -0.40826091 0.26359306
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.54560340 0.55193906 0.29192175
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.42161639 0.65477983 0.60555453
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.01301883 0.48159079 0.87116281
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.05489251 -0.00854527 0.63441848
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.43729037 -0.46648912 -0.38504518
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.54895433 -0.07038276 0.48771776
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.58605585 -0.44657144 0.01550264
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BOSampleStepper: end scf iteration
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23.460000
23.460000
23.460000
90.000
90.000
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12911.718
[qbox] set scf_tol 1.e-8
[qbox] set polarization MLWF_REF
[qbox] response 1.e-4 50 10
ResponseCmd: polarizability with amplitude 1.e-4
EnergyFunctional: 144 144 144
EnergyFunctional: vft->np012(): 2985984
0.00000000 0.00000000 0.00000000
0
BOSampleStepper: start scf iteration
512.00000000
-170.73026824
-170.73026851
-170.73026869
-170.73026853
-170.73026843
-170.73026829
-170.73026824
-170.73026818
-170.73026817
-170.73026816
-1100.44305458
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.73059341
-170.73059346
-1100.44305007
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77224222
-170.73067342
-170.73067346
-1100.44305048
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77747164 0.32568362
-170.73055320
-170.73055321
-1100.44305082
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.70823479 -0.03837931 0.04808866
-170.73046247
-170.73046247
-1100.44305091
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78659594 0.47413519 -0.06747579
-170.73049963
-170.73049963
-1100.44305092
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.31284228 -0.84729775 0.23949242
-170.73050581
-170.73050581
-1100.44305094
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20614967 0.14834351 -0.09026448
-170.73049002
-170.73049002
-1100.44305094
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86805995 0.22287221 -0.18796358
-170.73048256
-170.73048256
-1100.44305094
BOSampleStepper: end scf iteration
805.81092332
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.72994213
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77207565
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77782958 0.32579473
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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 = -0.78932188 0.47565050 -0.06770118
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.31230574 -0.84930146 0.24004769
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20756192 0.14877849 -0.09015265
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86893608 0.22368928 -0.18800303
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BOSampleStepper: end scf iteration
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90.000
90.000
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12911.718
0
BOSampleStepper: start scf iteration
512.00000000
-170.73027052
-170.73027079
-170.73027097
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-170.73027051
-170.73027045
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-170.73027044
-1100.44305913
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.73044809
-170.73044814
-1100.44305457
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74860756
-170.73049674
-170.73049678
-1100.44305501
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80754912 0.33702215
-170.73042597
-170.73042598
-1100.44305539
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94360167 0.17768167 -0.04363195
-170.73037090
-170.73037091
-1100.44305548
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56285595 0.36305466 -0.05812610
-170.73038956
-170.73038956
-1100.44305551
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29645900 -0.83722832 0.26102247
-170.73039560
-170.73039560
-1100.44305552
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08504537 0.18856219 -0.10833869
-170.73038793
-170.73038793
-1100.44305553
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51335633 0.05958376 -0.12157824
-170.73038647
-170.73038647
-1100.44305553
BOSampleStepper: end scf iteration
805.81104463
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.73008725
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74883970
-170.73004716
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80714648 0.33689851
-170.73011952
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.94388225 0.17753174 -0.04355567
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56229513 0.36287367 -0.05810483
-170.73015755
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29719916 -0.83763160 0.26131172
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08500077 0.18867343 -0.10848513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51321340 0.05954008 -0.12167131
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.73026386
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.72949184
-170.72949189
-1100.44304131
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74602821
-170.72932903
-170.72932907
-1100.44304174
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80279036 0.33219640
-170.72962371
-170.72962372
-1100.44304209
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89995781 0.14275505 -0.02905571
-170.72984247
-170.72984247
-1100.44304218
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69300439 0.44272712 -0.06620582
-170.72975756
-170.72975756
-1100.44304220
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.16886992 -0.93718154 0.28918951
-170.72973926
-170.72973926
-1100.44304222
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01956432 0.19642475 -0.10421551
-170.72977831
-170.72977831
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
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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 = -0.74629038
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80255328 0.33220212
-170.73092190
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89946928 0.14218079 -0.02885900
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69154209 0.44207598 -0.06609475
-170.73078964
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.16971028 -0.93821101 0.28973608
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01941104 0.19685508 -0.10446489
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.34689026 -0.01688451 -0.08447692
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1216.580
2019-07-02T13:41:07Z