ad956bea-9d24-11e9-91a8-002590ab7d08
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wrk_scan6 presto
Linux
c19.local
2019-07-02T23:54:06Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0016/md045.xml
LoadCmd: loading from ../../atomset/s0016/md045.xml
XMLGFPreprocessor: reading from ../../atomset/s0016/md045.xml size: 33814
XMLGFPreprocessor: read time: 0.02268
XMLGFPreprocessor: local read rate: 0.0222 MB/s aggregate read rate: 1.422 MB/s
XMLGFPreprocessor: tag fixing time: 4.697e-05
XMLGFPreprocessor: segment definition time: 0.06264
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 9.537e-07
XMLGFPreprocessor: data redistribution time: 0.8836
XMLGFPreprocessor: XML compacting time: 0.000524
XMLGFPreprocessor: total time: 0.9718
xmlcontent.size(): 33814
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: 1.032 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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-1214.44522491
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 = -0.97131013
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.32144605 0.13263584
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.17796887 -0.73038884 0.14229739
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08371752 0.04332154 -0.02215874
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.65423394 0.00706679 -0.02140734
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.65328556 0.36166484 0.01074252
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90303431 -0.37072799 0.09143397
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.13145992 0.25726034 -0.25751532
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71971656 0.41900894 -0.27805238
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.68422323 0.11153336 -0.02782725
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.97439851 0.02594572 0.09514632
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.69360589 -0.18345045 0.03779662
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.71674170 0.47192018 0.02903791
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.06471433 0.78744329 0.35054295
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08355598 0.35652361 0.78961618
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.18191898 0.26601204 0.90464799
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10036126 -0.16308184 0.84642646
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51359218 -0.57331974 -0.53368454
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61593060 0.08022235 0.17491827
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.35510807 -0.33789986 0.50269694
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18890352 -0.96459962 0.01215634
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.05173662 0.78807945 -0.48414721
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62009230 -0.39505297 0.41375330
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.39301760 0.38815329 -0.51306622
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80484880 -0.04893974 0.34217299
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54848059 0.44312640 -0.26217779
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98214648 -0.07091458 0.09507213
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76980920 0.40925566 -0.15124059
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.13923375 -0.32871450 0.12152181
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.95045435 0.11434919 0.02778886
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.57690847 0.26164318 -0.13171300
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78864851 -0.43780251 0.35376973
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.71042441 0.64497620 -0.25592646
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.08765400 -0.31149559 0.13310082
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
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AndersonMixer: theta = -0.64437750 0.16702158 0.04746753
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86204005 0.27208546 -0.11290452
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62292394 -0.33754640 -0.01960632
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.55689141 -0.27443043 0.20395398
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72001222 -0.39851474 0.21009367
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86290759 0.09448188 0.11694216
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.22893443 -0.79178437 0.43666310
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62392589 0.34203491 -0.07619995
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82703040 -0.40069453 0.06599341
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75077764 0.59946847 -0.13052490
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96909299 -0.01226566 -0.23620246
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BOSampleStepper: end scf iteration
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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
-170.36151806
-170.36151833
-170.36151852
-170.36151835
-170.36151825
-170.36151810
-170.36151805
-170.36151799
-170.36151798
-170.36151798
-1100.44692423
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.36121085
-170.36121090
-1100.44691963
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78528332
-170.36112226
-170.36112230
-1100.44692005
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75006033 0.31596373
-170.36122132
-170.36122133
-1100.44692040
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96221384 0.13440872 -0.02442715
-170.36130374
-170.36130374
-1100.44692049
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.61356607 0.41091691 -0.06156330
-170.36126998
-170.36126998
-1100.44692050
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29983156 -0.85574568 0.27022960
-170.36126150
-170.36126150
-1100.44692052
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01463229 0.15908372 -0.11770073
-170.36127677
-170.36127677
-1100.44692053
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.45462329 0.05054797 -0.09833023
-170.36128198
-170.36128198
-1100.44692053
BOSampleStepper: end scf iteration
804.91247776
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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 = -0.78500911
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75151796 0.31656536
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.96876486 0.13870613 -0.02630019
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62083740 0.41500661 -0.06220730
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29980626 -0.86364010 0.27263697
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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 = -0.47036867 0.05720411 -0.10345032
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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
-170.36212145
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-1100.44693091
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.76182957
-170.36225980
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-1100.44693135
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80082235 0.33649256
-170.36202735
-170.36202735
-1100.44693172
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89883618 0.13160154 -0.02426384
-170.36184595
-170.36184595
-1100.44693181
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69831082 0.45332113 -0.06687095
-170.36191287
-170.36191288
-1100.44693183
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13302224 -0.94003483 0.30237186
-170.36192224
-170.36192224
-1100.44693185
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05585962 0.23499888 -0.10197651
-170.36188855
-170.36188855
-1100.44693186
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11763203 -0.06939131 -0.02557660
-170.36188135
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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 = -0.76193254
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80028404 0.33622512
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89917597 0.13134209 -0.02410283
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69530348 0.45196771 -0.06674341
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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
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12250879 -0.06837494 -0.02685516
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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
-170.36186959
-170.36186964
-1100.44692711
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72695159
-170.36191476
-170.36191480
-1100.44692755
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.83923358 0.34348271
-170.36175183
-170.36175184
-1100.44692790
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86067208 0.15051458 -0.03438184
-170.36164374
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-1100.44692799
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79232510 0.47977740 -0.06888861
-170.36168606
-170.36168606
-1100.44692800
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01737525 -0.91890837 0.27492503
-170.36169330
-170.36169330
-1100.44692802
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12815053 0.23887748 -0.08127356
-170.36167423
-170.36167423
-1100.44692802
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22688650 -0.04199950 -0.05381527
-170.36167156
-170.36167156
-1100.44692802
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
-170.36117147
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.72649099
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84039029 0.34381405
-170.36130029
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-1100.44691433
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.86361343 0.15307841 -0.03542644
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79922413 0.48292013 -0.06934953
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.01458601 -0.92000329 0.27485729
-170.36135967
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13054586 0.23840628 -0.08095058
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.23755011 -0.03811194 -0.05690732
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1315.307
2019-07-03T00:16:00Z