mirror of https://github.com/abinit/abinit.git
74 lines
2.5 KiB
Plaintext
74 lines
2.5 KiB
Plaintext
# NaCl FCC
|
|
|
|
prtden 1
|
|
|
|
nband 5
|
|
occopt 1
|
|
|
|
#Definition of the k-point grids
|
|
kptopt 1 # Option for the automatic generation of k points, taking
|
|
# into account the symmetry
|
|
nshiftk 4
|
|
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
|
|
ngkpt 2 2 2
|
|
|
|
#Definition of the unit cell
|
|
acell 3*10.47
|
|
# This is equivalent to 10.18 10.18 10.18
|
|
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
|
|
#Definition of the atom types
|
|
ntypat 2 # There is only one type of atom
|
|
znucl 11 17 # 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 2 # 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
|
|
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
|
|
0.5 0.5 0.5 # Triplet giving the REDUCED coordinate of atom 2.
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 25.0 # Maximal kinetic energy cut-off, in Hartree
|
|
#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 4.0 # 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.
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/11na.pspnc, PseudosTM_pwteter/17cl.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t60.abi, t61.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t60.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% NaCl FCC crystal, with low cut-off, and 32 k points.
|
|
#%% Prepare the Hirshfeld density analysis.
|
|
#%%<END TEST_INFO>
|