Question on source file.
Posted: Tue May 24, 2016 11:40 am
Dear All,
This is a rather general question but I would like to know if there is an input variable that would print out the source files used for a calculation say for this input file or any arbitrary input file?
toldfe 1.0d-12
nband 30
# number of self-consistent field steps
nstep 2000
#diemac 4.0
# energy cutoff [Ha]:
ecut 100
#Definition of the k-point grid
occopt 4
tsmear 0.01
kptopt 1 # Option for the automatic generation of k points, taking
ngkpt 10 10 10
nshiftk 1
shiftk 0.0 0.0 0.0
istwfk *1
#ixc -012
# Definition of the atom types
znucl 28 8
spinat 0 0 1
0 0 0
nsppol 2
nspden 2
nspinor 1
# Definition of the atoms
#natom 8
#natrd 2
#spgroup 225
natom 2
ntypat 2
typat 1 2
acell 4.1684 4.1684 4.1684 Angstrom
rprim 0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
xred 0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
Thank you for any help provided.
This is a rather general question but I would like to know if there is an input variable that would print out the source files used for a calculation say for this input file or any arbitrary input file?
toldfe 1.0d-12
nband 30
# number of self-consistent field steps
nstep 2000
#diemac 4.0
# energy cutoff [Ha]:
ecut 100
#Definition of the k-point grid
occopt 4
tsmear 0.01
kptopt 1 # Option for the automatic generation of k points, taking
ngkpt 10 10 10
nshiftk 1
shiftk 0.0 0.0 0.0
istwfk *1
#ixc -012
# Definition of the atom types
znucl 28 8
spinat 0 0 1
0 0 0
nsppol 2
nspden 2
nspinor 1
# Definition of the atoms
#natom 8
#natrd 2
#spgroup 225
natom 2
ntypat 2
typat 1 2
acell 4.1684 4.1684 4.1684 Angstrom
rprim 0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
xred 0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
Thank you for any help provided.