c146a9c8-9d2a-11e9-9c56-002590a1b3d4
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wrk_scan6 presto
Linux
c37.local
2019-07-03T00:37:36Z
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[qbox] set nrowmax 32
[qbox] load ../../atomset/s0000/md050.xml
LoadCmd: loading from ../../atomset/s0000/md050.xml
XMLGFPreprocessor: reading from ../../atomset/s0000/md050.xml size: 33843
XMLGFPreprocessor: read time: 0.01618
XMLGFPreprocessor: local read rate: 0.03112 MB/s aggregate read rate: 1.995 MB/s
XMLGFPreprocessor: tag fixing time: 5.603e-05
XMLGFPreprocessor: segment definition time: 0.06356
XMLGFPreprocessor: boundary adjustment time: 5.007e-06
XMLGFPreprocessor: transcoding time: 0
XMLGFPreprocessor: data redistribution time: 0.9368
XMLGFPreprocessor: XML compacting time: 0.0006001
XMLGFPreprocessor: total time: 1.02
xmlcontent.size(): 33843
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: 1.075 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
512.00000000
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-375.12953957
-404.48662442
-1210.40222863
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-272.37047932
-278.35621458
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-302.29001302
-1147.66077762
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.98274651
-73.68992756
-88.47394165
-107.92716728
-112.35285951
-116.67774845
-117.89525028
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.33619598 0.12424066
-186.61914440
-191.52549295
-199.03199612
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-202.62543322
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.13158412 -0.62621526 0.13017892
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.00414717 -0.00193215 -0.07880558
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69368024 0.09136125 -0.01777575
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.78499613 -0.12235695 0.04154338
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73500989 0.41694024 -0.07902676
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.81448816 -0.12771854 -0.27346461
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.67676362 -0.02873652 0.41647561
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77192110 -0.45000871 0.34261577
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66077860 0.44304876 -0.17445300
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.90632494 -0.34478477 0.22246198
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.62967138 0.47217315 -0.24262013
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.03465566 -0.71892012 0.36216664
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82023275 0.33754252 -0.03104912
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.18252781 -0.37072495 0.09573328
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.99150333 -0.02425389 -0.07599752
-170.85248256
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-1100.47993000
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.19073385 0.88366151 -0.10871630
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46897526 -0.28658532 0.59066359
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.46168808 -0.83374487 -0.27403365
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.66313856 -0.12360801 0.06439822
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89075021 -0.18945244 0.36087300
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.85199521 -0.35878297 0.24244484
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.71438604 0.44589032 -0.11576567
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.29486212 -0.57466851 0.34639155
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.82768298 0.51811983 -0.09290281
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.54518147 -0.71149100 0.27124167
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10990972 0.26403859 -0.07903697
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.56434810 -0.26745760 -0.08296933
-170.85362678
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.47805066 0.00303647 0.09451722
-170.85367267
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75460530 -0.30244944 0.12454796
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = 0.06998553 -0.29297750 0.02691393
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73614653 -0.22625534 0.23386788
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75211404 0.45739865 -0.15604885
-170.85380096
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.69086394 -0.30835486 0.24569978
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.84673353 0.25587198 -0.06086557
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BOSampleStepper: end scf iteration
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23.460000
23.460000
23.460000
90.000
90.000
90.000
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
-170.85381983
-170.85382009
-170.85382027
-170.85382010
-170.85382001
-170.85381986
-170.85381981
-170.85381976
-170.85381975
-170.85381974
-1100.47996205
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.85396237
-170.85396241
-1100.47995761
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78743005
-170.85397928
-170.85397932
-1100.47995801
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73940287 0.31012669
-170.85390721
-170.85390721
-1100.47995834
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.92496137 0.09293333 -0.00609229
-170.85384454
-170.85384454
-1100.47995842
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73363084 0.48637123 -0.06956886
-170.85386811
-170.85386811
-1100.47995843
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.22254313 -0.88843868 0.26857811
-170.85387327
-170.85387327
-1100.47995845
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.09778005 0.16183310 -0.09341281
-170.85386645
-170.85386645
-1100.47995845
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78437694 0.14620547 -0.17419424
-170.85386732
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-1100.47995845
BOSampleStepper: end scf iteration
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BOSampleStepper: start scf iteration
512.00000000
-170.85382580
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.85369675
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78728344
-170.85369755
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74162348 0.31099913
-170.85376989
-170.85376990
-1100.47997029
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.93456323 0.09938665 -0.00883005
-170.85383220
-170.85383220
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74780871 0.49422266 -0.07068277
-170.85381023
-170.85381023
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.21842846 -0.89617905 0.27077556
-170.85380653
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-1100.47997040
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.10035151 0.16217132 -0.09368492
-170.85381294
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79015852 0.15040351 -0.17517150
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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
-170.85335698
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-1100.47996456
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75432902
-170.85326680
-170.85326685
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77350456 0.32279689
-170.85344651
-170.85344651
-1100.47996536
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80757020 0.06601731 0.00366872
-170.85357816
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-1100.47996545
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73582120 0.47225947 -0.06653078
-170.85352311
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11032888 -0.92615039 0.28044730
-170.85351331
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-1100.47996548
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05197193 0.20243167 -0.08763112
-170.85353601
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.53013554 0.00410977 -0.14539243
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BOSampleStepper: end scf iteration
805.54068143
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BOSampleStepper: start scf iteration
512.00000000
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
-170.85430202
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.75476546
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.77232266 0.32241951
-170.85423040
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.80443417 0.06357211 0.00467280
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.73061182 0.46962518 -0.06611679
-170.85415504
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.11314087 -0.92483117 0.28029474
-170.85416625
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.05038933 0.20299495 -0.08777013
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.52295282 0.00180630 -0.14443573
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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
-170.85337134
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74468096
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79630666 0.32976524
-170.85349068
-170.85349069
-1100.47996533
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89371188 0.14636597 -0.03221636
-170.85362996
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-1100.47996542
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78955309 0.49358699 -0.06984838
-170.85357534
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12323173 -0.92569690 0.27446872
-170.85356905
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08370868 0.20634080 -0.10186712
-170.85359368
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.51173646 0.09378796 -0.16698772
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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
-170.85428755
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.74461689
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-1100.47996281
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.79663179 0.32990752
-170.85418596
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-1100.47996316
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.89406441 0.14685582 -0.03245462
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.78916684 0.49324631 -0.06981729
-170.85410282
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-1100.47996326
BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.12285326 -0.92485780 0.27423987
-170.85411037
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.08407055 0.20644830 -0.10173810
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BOSampleStepper: end scf iteration
BOSampleStepper: start scf iteration
512.00000000
AndersonMixer: theta = -0.50866503 0.09279183 -0.16577826
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BOSampleStepper: end scf iteration
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[qbox] End of command stream
1165.725
2019-07-03T00:57:01Z