a056cfa4-9cc6-11e9-951e-002590780e8a
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wrk_scan6 presto
Linux
c13.local
2019-07-02T12:40:51Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0012/md010.xml
LoadCmd: loading from ../../atomset/s0012/md010.xml
XMLGFPreprocessor: reading from ../../atomset/s0012/md010.xml size: 33740
XMLGFPreprocessor: read time: 0.001256
XMLGFPreprocessor: local read rate: 0.4002 MB/s aggregate read rate: 25.62 MB/s
XMLGFPreprocessor: tag fixing time: 3.815e-05
XMLGFPreprocessor: segment definition time: 0.05278
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.9627
XMLGFPreprocessor: XML compacting time: 0.000787
XMLGFPreprocessor: total time: 1.039
xmlcontent.size(): 33740
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: 1.105 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)
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BOSampleStepper: start scf iteration
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.79544325
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.27870331 0.12203625
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.30423202 -0.75308152 0.10546565
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.17600527 -0.00982255 -0.05442079
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.37328851 -0.02061649 -0.04430903
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.24121915 -0.08210016 0.00933086
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.95256449 0.24368033 0.00666749
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.77311996 -0.13871353 -0.10105978
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.27770081 0.54707406 -0.20883412
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.42865433 0.27993884 -0.30422602
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.97987902 0.08433584 -0.01083707
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.69683514 0.20765794 -0.12092267
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.01555696 -0.14920742 0.09623667
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.22853075 0.30386242 -0.12519971
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.64515533 0.49624243 0.07260878
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.35587846 0.70813526 0.41075128
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.02345463 0.45613550 0.80000737
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.02371662 0.33025395 0.88908062
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.03945555 0.32013988 0.85015158
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.03697187 0.31981508 0.93697770
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.04740930 0.36361778 0.82963242
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29869726 0.33427671 0.88457251
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.27325169 -0.42317343 0.74337020
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.85909133 -0.49114940 0.05877615
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.69125231 -0.01121517 0.29713038
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.79733063 -0.38532079 0.36629797
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.54250943 0.21086481 -0.11247171
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.77569103 -0.02749581 0.09555957
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85030528 0.27061651 -0.17423816
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.56938861 -0.52272112 0.38886831
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.93350695 0.05726735 0.11413100
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72162029 0.22482498 -0.05593186
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.87796443 -0.03569985 0.07768904
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.72291959 0.21080263 -0.00377617
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.08709590 -0.71047478 0.34436834
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.56999216 0.52137076 -0.12923194
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.75569307 -0.07307585 0.09775982
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.65824503 0.61463017 0.29715427
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = 0.38783479 0.66419272 0.63655513
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23965079 0.40275860 0.85605819
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22842906 -0.46876224 0.34009634
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61495889 0.03013768 -0.24526108
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50531787 -0.16171598 0.23897097
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69272111 -0.49055680 0.15069047
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69580671 0.02199257 0.05694345
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.68522552 -0.39857122 0.39249619
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.60544419 0.45218281 -0.12318438
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69066734 -0.62700737 0.28949152
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BOSampleStepper: end scf iteration
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23.460000
23.460000
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[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
-170.70330444
-170.70330471
-170.70330490
-170.70330473
-170.70330463
-170.70330448
-170.70330443
-170.70330438
-170.70330437
-170.70330436
-1100.48006697
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.70333801
-170.70333806
-1100.48006242
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74616676
-170.70335618
-170.70335622
-1100.48006285
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79682366 0.33004292
-170.70335334
-170.70335335
-1100.48006320
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85874223 0.11905286 -0.02023470
-170.70334986
-170.70334986
-1100.48006329
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.68790540 0.43881534 -0.06411907
-170.70334993
-170.70334993
-1100.48006331
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.20060720 -0.93452167 0.27617442
-170.70334752
-170.70334752
-1100.48006332
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.06248898 0.19255263 -0.10154701
-170.70334816
-170.70334816
-1100.48006332
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67966108 0.10656334 -0.19165346
-170.70334910
-170.70334910
-1100.48006332
BOSampleStepper: end scf iteration
805.62345756
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.70327402
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-1100.48006277
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74706815
-170.70326773
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79370778 0.32883034
-170.70327293
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84349441 0.10852234 -0.01573572
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66622782 0.42760911 -0.06246514
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.47561959 -0.81472440 0.26223988
-170.70328374
-170.70328373
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09954076 -0.10472973 -0.07753030
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.64098238 0.36862223 -0.15972163
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89193894 -0.27518673 0.12763098
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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
-170.70332407
-170.70332411
-1100.48005955
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76742621
-170.70334111
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-1100.48005997
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80151315 0.33477460
-170.70332359
-170.70332360
-1100.48006033
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69753732 -0.02623892 0.04266961
-170.70330330
-170.70330330
-1100.48006042
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55231241 0.33643655 -0.05276408
-170.70330558
-170.70330558
-1100.48006044
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.48969649 -0.82057124 0.24220864
-170.70330303
-170.70330303
-1100.48006046
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05649432 0.08241792 -0.12001577
-170.70330232
-170.70330232
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89283815 0.26715213 -0.21468259
-170.70330409
-170.70330409
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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
-170.70328809
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77191986
-170.70328304
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79332053 0.33224910
-170.70330278
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98331133 0.16612495 -0.03749485
-170.70332621
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76010751 0.49171087 -0.07387114
-170.70332308
-170.70332308
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23522676 -0.85349384 0.24080277
-170.70332800
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.25440483 0.14474318 -0.07718676
-170.70332889
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79142681 0.19233861 -0.17756632
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BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.70330486
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.70336751
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-1100.48006323
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74779010
-170.70338403
-170.70338407
-1100.48006366
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78839591 0.32954296
-170.70336241
-170.70336242
-1100.48006402
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73913875 0.03574159 0.01516584
-170.70335229
-170.70335229
-1100.48006412
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76674322 0.48797602 -0.06652423
-170.70336488
-170.70336489
-1100.48006413
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.03351270 -0.94985119 0.28604933
-170.70337638
-170.70337638
-1100.48006415
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08351890 0.23293328 -0.07792994
-170.70337361
-170.70337361
-1100.48006415
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35615469 -0.01348434 -0.13184706
-170.70337669
-170.70337669
-1100.48006415
BOSampleStepper: end scf iteration
805.62349501
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BOSampleStepper: start scf iteration
512.00000000
-170.70330421
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.70324449
-170.70324454
-1100.48006193
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74524651
-170.70323995
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-170.70324007
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-1100.48006259
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66852367 0.38146362
-170.70328212
-170.70328212
-1100.48006293
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22893657 -0.00944002 -0.07912013
-170.70328747
-170.70328747
-1100.48006287
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81962113 0.29436716 0.05648651
-170.70326812
-170.70326812
-1100.48006286
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89948135 0.29679759 -0.26523198
-170.70325892
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1499.525
2019-07-02T13:05:50Z