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and vaspberry output file like
Start at: 24/03/11 17:37:01
THIS IS ROOT: 0
VASPBERRY (Ver 1.0), by Hyun-Jung Kim. 2018. Aug. 23.
#This program calculates (1)berry curvature omega(k)
#for closed loop C on a small patches in k-space,
#and (2) degree of optical selectivity between
#two bands specified.
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#! Copyright 2015. Hyun-Jung Kim All rights reserved.!
#! ([email protected]) !
#! Hanyang Univ. 2015.Apr.05. !
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#*Ref1: T. Fukui, Y. Hatsugai, and H. Suzuki,
J. J. Phys. Soc. Jap. 74, 1674 (2005),
'Chern Numbers in Discretized Brillouin Zone:
Efficient Method of Computing (Spin) Hall Conductances'
#*Ref2: R. Resta, J. Phys.: Condens. Matter. 12, R107 (2000)
'Menifestations of Berry's phase in molecules
and condensed matter'
#*Ref3: W. Yao, D. Xiao, and Q. Niu, PRB 77, 235406 (2008)
slurm output file like
*ni error - computed NPL= 11572 != input nplane= 11664
*ni error - computed NPL= 11664 != input nplane= 11756
*ni error - computed NPL= 11650 != input nplane= 11756
*ni error - computed NPL= 11554 != input nplane= 11664
*ni error - computed NPL= 11554 != input nplane= 11664
*ni error - computed NPL= 11650 != input nplane= 11756
*ni error - computed NPL= 11562 != input nplane= 11672
*nj error - computed NPL= 11650 != input nplane= 11756
and vaspberry output file like
Start at: 24/03/11 17:37:01
THIS IS ROOT: 0
VASPBERRY (Ver 1.0), by Hyun-Jung Kim. 2018. Aug. 23.
#This program calculates (1)berry curvature omega(k)
#for closed loop C on a small patches in k-space,
#and (2) degree of optical selectivity between
#two bands specified.
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#! Copyright 2015. Hyun-Jung Kim All rights reserved.!
#! ([email protected]) !
#! Hanyang Univ. 2015.Apr.05. !
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#*Ref1: T. Fukui, Y. Hatsugai, and H. Suzuki,
J. J. Phys. Soc. Jap. 74, 1674 (2005),
'Chern Numbers in Discretized Brillouin Zone:
Efficient Method of Computing (Spin) Hall Conductances'
#*Ref2: R. Resta, J. Phys.: Condens. Matter. 12, R107 (2000)
'Menifestations of Berry's phase in molecules
and condensed matter'
#*Ref3: W. Yao, D. Xiao, and Q. Niu, PRB 77, 235406 (2008)
'Valley-dependent optoelectronics from inversion
symmetry breaking'
#*Ref4: http://www.andrew.cmu.edu/user/feenstra/wavetrans/
R. M. Feenstra and M. Widom
some routines has been adopted from WAVETRANS
#* routines for Wavefunction reading and G
matching
#*Syntax:
berry -f file -kx nx -ky ny -s 2 -ii ni -if nf
#* (or)berry -f file -kx nx -ky ny -s 2 -is n
#*For the detailed help: ./berry -h
File reading... : WAVECAR
TOTAL RECORD LENGTH = 94320
NELECT : 38
ISPIN : 1 (LSORBIT =.TRUE.)
ENCUT (eV) : 600.0000
NKPOINT : 144
K-GRID : 12 X 12
NBANDS : 48
LATTVEC A1 : 2.847611 0.000000 0.000000
LATTVEC A2 : -1.423806 2.466104 0.000000
LATTVEC A3 : 0.000000 0.000000 25.000000
RECIVEC B1 : 2.206476 1.273909 0.000000
RECIVEC B2 : 0.000000 2.547819 0.000000
RECIVEC B3 : 0.000000 0.000000 0.251327
dk^2 = |dk1xk2| = 0.039040
NPMAX : 12566
NB1MAX : 6
NB2MAX : 6
NB3MAX : 50
#IK= 141 NK= 1.00 P(detS)= -58.26333948+ -0.00016313i KLP= 17 18 30 29 17 WK= -0.3333 -0.0833 0.0000 WKC= -0.3750 -0.1250 0.0000 STRM= 0 S(detS)= -58.26333948+ 6.28302218i
#IK= 121 NK= 0.00 P(detS)= -61.93789108+ 0.00090936i KLP= 25 26 38 37 25 WK= 0.0000 -0.1667 0.0000 WKC= -0.0417 -0.2083 0.0000 STRM= 0 S(detS)= -61.93789108+ 0.00090936i
#IK= 137 NK=-0.00 P(detS)= -66.12938982+ 0.00529022i KLP= 21 22 34 33 21 WK= 0.3333 -0.0833 0.0000 WKC= 0.2917 -0.1250 0.0000 STRM= 0 S(detS)= -66.12938982+ 0.00529022i
#IK= 117 NK=-1.00 P(detS)= -58.98571593+ -0.01025133i KLP= 41 42 54 53 41 WK= -0.3333 -0.2500 0.0000 WKC= -0.3750 -0.2917 0.0000 STRM= 0 S(detS)= -58.98571593+ -6.29343664i
#IK= 129 NK=-0.00 P(detS)= -60.27921109+ 0.00974182i KLP= 29 30 42 41 29 WK= -0.3333 -0.1667 0.0000 WKC= -0.3750 -0.2083 0.0000 STRM= 0 S(detS)= -60.27921109+ 0.00974182i
#IK= 109 NK=-0.00 P(detS)= -66.40438247+ 0.00014020i KLP= 37 38 50 49 37 WK= 0.0000 -0.2500 0.0000 WKC= -0.0417 -0.2917 0.0000 STRM= 0 S(detS)= -66.40438247+ 0.00014020i
#IK= 125 NK=-1.00 P(detS)= -63.18862288+ -0.00026963i KLP= 33 34 46 45 33 WK= 0.3333 -0.1667 0.0000 WKC= 0.2917 -0.2083 0.0000 STRM= 0 S(detS)= -63.18862288+ -6.28345494i
#IK= 9 NK=-0.00 P(detS)= -58.60145071+ 0.00009190i KLP= 5 6 18 17 5 WK= -0.3333 0.0000 0.0000 WKC= -0.3750 -0.0417 0.0000 STRM= 0 S(detS)= -58.60145071+ 0.00009190i
...........
#IK= 20 NK= 0.00 P(detS)= -180.06075223+ -2.91531087i KLP= 20 19 7 6 20 WK= -0.4167 0.0833 0.0000 WKC= -0.4583 0.0417 0.0000 STRM= 1 S(detS)= -180.06075223+ -2.91531087i
#IK= 36 NK=-0.00 P(detS)= -60.52260591+ 0.00136868i KLP= 36 35 23 24 36 WK= -0.0833 0.1667 0.0000 WKC= -0.1250 0.1250 0.0000 STRM= 0 S(detS)= -60.52260591+ 0.00136868i
#IK= 16 NK=-0.00 P(detS)= -59.91682941+ -0.00000138i KLP= 16 15 3 4 16 WK= 0.2500 0.0833 0.0000 WKC= 0.2083 0.0417 0.0000 STRM= 0 S(detS)= -59.91682941+ -0.00000138i
Stop at: 24/03/11 17:38:03
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