mirror of https://github.com/abinit/abinit.git
74 lines
2.8 KiB
Plaintext
74 lines
2.8 KiB
Plaintext
# Crystalline silicon : print the pwfn.data file,
|
|
# for use in a subsequent run of the CASINO code.
|
|
#
|
|
|
|
prtwf 2
|
|
|
|
#Definition of the unit cell
|
|
acell 3*10.259324 #
|
|
rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
|
|
0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
|
|
0.5 0.5 0.0 # that is, the default.
|
|
|
|
#Definition of the atom types
|
|
ntypat 1 # There is only one type of atom
|
|
znucl 14 # The keyword "znucl" refers to the atomic number of the
|
|
# possible type(s) of atom. The pseudopotential(s)
|
|
# mentioned in the "files" file must correspond
|
|
# to the type(s) of atom. Here, the only type is Silicon.
|
|
|
|
|
|
#Definition of the atoms
|
|
natom 2 # There are two atoms
|
|
typat 1 1 # They both are of type 1, that is, Silicon.
|
|
xred # This keyword indicate that the location of the atoms
|
|
# will follow, one triplet of number for each atom
|
|
-1/8 -1/8 -1/8 # Triplet giving the REDUCED coordinate of atom 1.
|
|
1/8 1/8 1/8 # Triplet giving the REDUCED coordinate of atom 2.
|
|
# Note the use of fractions (remember the limited
|
|
# interpreter capabilities of ABINIT)
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 7.5 # Maximal kinetic energy cut-off, in Hartree
|
|
|
|
#Definition of the k-point grid
|
|
kptopt 2 # Option for the automatic generation of k points, taking
|
|
# into account the symmetry
|
|
ngkpt 2 2 2 # This is a 1x1x1 grid based on the primitive vectors
|
|
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
|
|
# repeated four times, with different shifts :
|
|
shiftk 0 0 0
|
|
|
|
kptnrm 1
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 10 # Maximal number of SCF cycles
|
|
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
|
|
# between two consecutive evaluations of total energy
|
|
# differ by less than toldfe (in Hartree)
|
|
diemac 12.0 # Although this is not mandatory, it is worth to
|
|
# precondition the SCF cycle. The model dielectric
|
|
# function used as the standard preconditioner
|
|
# is described in the "dielng" input variable section.
|
|
# Here, we follow the prescription for bulk silicon.
|
|
nsppol 2 spinmagntarget 0.0d0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test = tsv4_90.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% keywords = NC
|
|
#%% description =
|
|
#%% Crystalline silicon : print the pwfn.data file,
|
|
#%% for use in a subsequent run of the CASINO code.
|
|
#%%<END TEST_INFO>
|