cif2cell (abinit input)

 

cif2cell -p abinit --print-seitz-matrices -f case.cif

□ case.files
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case.in
case.out
casei
caseo
casetmp
C.GGA_PBE-JTH.xml
Ti.GGA_PBE-JTH.xml
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□ case.in
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# SCF Calculation data
# Cif2cell data

# Common
# change ngkpt 4 4 4 (SCF),  8 8 8 (DOS)
ngkpt 4 4 4

# Triclinic, Monoclinic, Orthorhombic, Tetragonal,
# Trigonal, Rhombohedral, and Cubic (no F type) case
#  nshiftk 1
#  shiftk 0.5 0.5 0.5
#-----
#spgroup 174, 176, 180, 182, 186, 192, 194
# Hexagonal case
#  nshiftk 1
#  shiftk 0.0 0.0 0.5
#-----
#spgroup 216, 225, 227
# Cubic (F type) case
  nshiftk 4
  shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

toldfe 1.0d-6

## DOS INPUT
#iscf -2 #DOS calculation
#prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS
##prtdosm
#pawprtdos 0 #0:TDOS, 3:PDOS
##nband 30
#tolwfr 1.0e-10
#dosdeltae 0.00100 #Ha

##enunit 1
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