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============================
1.49.1 pencil
Linux
compute-1-36.local
2009-08-30T20:01:41Z
compute-1-36.local
compute-1-36.local
compute-1-36.local
compute-1-36.local
compute-0-13.local
compute-0-13.local
compute-0-13.local
compute-0-13.local
compute-0-8.local
compute-0-8.local
compute-0-8.local
compute-0-8.local
compute-0-16.local
compute-0-16.local
compute-0-16.local
compute-0-16.local
[qbox] # stress calculations with increasing ecut
[qbox]
[qbox] set cell 3.37316 3.37316 0 0 3.37316 3.37316 3.37316 0 3.37316
[qbox] set ref_cell 4 4 0 0 4 4 4 0 4
[qbox] species carbon http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
SpeciesCmd: defining species carbon as http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
species carbon:
name_ = carbon
description_ =
PSGen-1.6.0 pseudopotential: HSCV C xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:25:04Z
psgen arguments:
-element C -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8
uri_ = http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
symbol_ = C
atomic_number_ = 6
Kleinman-Bylander potential
valence charge = 4 / ionic mass_ = 12.01070000 (amu)
lmax_ = 1
llocal_ = 1
rcps_ = 1.50000000
[qbox] atom C1 carbon 0.84329 0.84329 0.84329
[qbox] atom C2 carbon -0.84329 -0.84329 -0.84329
[qbox]
[qbox] set ecut 125
[qbox] set stress ON
[qbox] set ecuts 120
[qbox]
[qbox] kp8881fcc.i
[qbox][kp8881fcc.i] # kpgen 8 8 8 1
[qbox][kp8881fcc.i] # 341 k-points
[qbox][kp8881fcc.i] kpoint delete 0 0 0
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.3750000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 0.0000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.5000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.6250000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.3750000000 -0.5000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.3750000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 0.0000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.6250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 -0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.2500000000 -0.5000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.3750000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.0000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.5000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.1250000000 -0.5000000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.3750000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.0000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.0000000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.0000000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.0000000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.0000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.5000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 -0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.0000000000 0.5000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.3750000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.6250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.6250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.0000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.1250000000 0.5000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.3750000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.6250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.6250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.6250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 -0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.0000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.2500000000 0.5000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.3750000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.6250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.6250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.6250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.6250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.2500000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.1250000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 -0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 -0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.0000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.6250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 -0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 -0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.0000000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.1250000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.2500000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.3750000000 0.0039062500
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.6250000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.3750000000 0.5000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.3750000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.3750000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.3750000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.3750000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.6250000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.6250000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.6250000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.3750000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 -0.2500000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 -0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.2500000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.1250000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.1250000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.1250000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.1250000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 -0.1250000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 -0.1250000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 -0.1250000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.1250000000 -0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 0.0000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 0.0000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 0.0000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.0000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.0000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.0000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.0000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.0000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 0.1250000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.1250000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.2500000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.6250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.6250000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.3750000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.5000000000 -0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.5000000000 -0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add -0.5000000000 -0.5000000000 -0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.5000000000 0.0000000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.5000000000 0.1250000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.5000000000 0.2500000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.5000000000 0.3750000000 0.0019531250
[qbox][kp8881fcc.i] kpoint add 0.5000000000 0.5000000000 0.5000000000 0.0019531250
[qbox][kp8881fcc.i] End of command stream
[qbox]
[qbox] set xc PBE
[qbox] set wf_dyn PSD
[qbox] set ecutprec 4
[qbox] randomize_wf 0.01
[qbox] run 0 200
EnergyFunctional: np0v,np1v,np2v: 44 44 44
EnergyFunctional: vft->np012(): 85184
|
reciprocal lattice vectors
0.931350 0.931350 -0.931350
-0.931350 0.931350 0.931350
0.931350 -0.931350 0.931350
kpoint: -0.375000 -0.375000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3029
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.375000 -0.250000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.375000 -0.125000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3032
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.375000 0.000000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3023
c dimensions: 3184x4 (199x4 blocks)
kpoint: 0.625000 0.125000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3024
c dimensions: 3152x4 (197x4 blocks)
kpoint: 0.625000 0.250000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: 0.625000 0.375000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3026
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.375000 -0.500000 -0.375000 weight: 0.001953
sdcontext: 16x1
basis size: 3029
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.375000 -0.500000 -0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.375000 -0.500000 -0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3032
c dimensions: 3184x4 (199x4 blocks)
kpoint: -0.375000 -0.500000 0.000000 weight: 0.001953
sdcontext: 16x1
basis size: 3023
c dimensions: 3168x4 (198x4 blocks)
kpoint: 0.625000 0.500000 0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3024
c dimensions: 3152x4 (197x4 blocks)
kpoint: 0.625000 0.500000 0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: 0.625000 0.500000 0.375000 weight: 0.001953
sdcontext: 16x1
basis size: 3026
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.375000 -0.500000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3019
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.250000 -0.375000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.250000 -0.250000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3042
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.125000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3136x4 (196x4 blocks)
kpoint: -0.250000 0.000000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3018
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.250000 0.125000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.250000 0.250000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3184x4 (199x4 blocks)
kpoint: -0.250000 -0.625000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.500000 -0.375000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.500000 -0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3042
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.500000 -0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.500000 0.000000 weight: 0.001953
sdcontext: 16x1
basis size: 3018
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.250000 -0.500000 0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 0.500000 0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3184x4 (199x4 blocks)
kpoint: -0.250000 -0.500000 -0.625000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.250000 -0.500000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3018
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 -0.375000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3032
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.125000 -0.250000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3136x4 (196x4 blocks)
kpoint: -0.125000 -0.125000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3029
c dimensions: 3184x4 (199x4 blocks)
kpoint: -0.125000 0.000000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3019
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.125000 0.125000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3026
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.125000 0.250000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 0.375000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3024
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 -0.500000 -0.375000 weight: 0.001953
sdcontext: 16x1
basis size: 3032
c dimensions: 3184x4 (199x4 blocks)
kpoint: -0.125000 -0.500000 -0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3027
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 -0.500000 -0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3029
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 -0.500000 0.000000 weight: 0.001953
sdcontext: 16x1
basis size: 3019
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 0.500000 0.125000 weight: 0.001953
sdcontext: 16x1
basis size: 3026
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.125000 0.500000 0.250000 weight: 0.001953
sdcontext: 16x1
basis size: 3028
c dimensions: 3168x4 (198x4 blocks)
kpoint: -0.125000 0.500000 0.375000 weight: 0.001953
sdcontext: 16x1
basis size: 3024
c dimensions: 3152x4 (197x4 blocks)
kpoint: -0.125000 -0.500000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3023
c dimensions: 3168x4 (198x4 blocks)
kpoint: 0.000000 -0.375000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3023
c dimensions: 3184x4 (199x4 blocks)
kpoint: 0.000000 -0.250000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3018
c dimensions: 3152x4 (197x4 blocks)
kpoint: 0.000000 -0.125000 -0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 3019
c dimensions: 3168x4 (198x4 blocks)
kpoint: 0.000000 0.000000 0.000000 weight: 0.001953
sdcontext: 16x1
basis size: 1488
c dimensions: 1616x4 (101x4 blocks)
kpoint: 0.000000 0.000000 0.125000 weight: 0.003906
sdcontext: 16x1
basis size: 3008
c dimensions: 3120x4 (195x4 blocks)
kpoint: 0.000000 0.000000 0.250000 weight: 0.003906
sdcontext: 16x1
basis size: 2989
c dimensions: 3104x4 (194x4 blocks)
kpoint: 0.000000 0.000000 0.375000 weight: 0.003906
sdcontext: 16x1
basis size: 3004
c dimensions: 3136x4 (196x4 blocks)
kpoint: 0.000000 0.000000 0.500000 weight: 0.001953
sdcontext: 16x1
basis size: 2998
c dimensions: 3104x4 (194x4 blocks)
kpoint: 0.000000 0.125000 -0.375000 weight: 0.003906
sdcontext: 16x1
basis size: 3029
c dimensions: 3184x4 (199x4 blocks)
kpoint: 0.000000 0.125000 -0.250000 weight: 0.003906
sdcontext: 16x1
basis size: 3012
c dimensions: 3136x4 (196x4 blocks)
kpoint: 0.000000 0.125000 -0.125000 weight: 0.003906
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[qbox] save gs.xml
SampleWriter: write time: 19.838 s
SampleWriter: file size: 313889493
SampleWriter: aggregate write rate: 15.09 MB/s
[qbox]
[qbox] set cell_dyn SD
[qbox] set dt 40
[qbox] run 10 20
EnergyFunctional: np0v,np1v,np2v: 44 44 44
EnergyFunctional: vft->np012(): 85184
|
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[qbox]
[qbox] save relax.xml
SampleWriter: write time: 18.704 s
SampleWriter: file size: 313889558
SampleWriter: aggregate write rate: 16.00 MB/s
[qbox] End of command stream
730.32
2009-08-30T20:13:51Z