mirror of https://github.com/abinit/abinit.git
92 lines
3.7 KiB
Plaintext
92 lines
3.7 KiB
Plaintext
# Crystalline silicon : computation of the optimal lattice parameter
|
|
# Convergence with respect to the number of k points.
|
|
|
|
ndtset 2
|
|
|
|
#Optimization of the lattice parameters
|
|
optcell 1
|
|
ionmov 2
|
|
ntime 10
|
|
dilatmx 1.05
|
|
ecutsm 0.5
|
|
|
|
#Definition of the unit cell
|
|
acell 3*10.18 # 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 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.
|
|
pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were
|
|
# pseudopotentials for tests are stored
|
|
pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8"
|
|
# Name and location of the pseudopotential
|
|
|
|
#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
|
|
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
|
|
1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
|
|
|
|
#Definition of the k-point grid
|
|
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
|
|
|
|
ngkpt1 2 2 2 # Definition of the different grids
|
|
ngkpt2 4 4 4
|
|
#ngkpt3 6 6 6 # Not used
|
|
#ngkpt4 8 8 8 # Not used
|
|
|
|
getwfk -1 # This is to speed up the calculation, by restarting
|
|
# from previous wavefunctions, transferred from the old
|
|
# to the new k-points.
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 10 # Maximal number of SCF cycles
|
|
tolvrs 1.0d-14 # Will stop when, twice in a row, the difference
|
|
# between two consecutive evaluations of total energy
|
|
# differ by less than toldfe (in Hartree)
|
|
# This value is REALISTIC for most realistic studies of materials
|
|
# However, the usage of tolrff (or possibly toldff) is to be preferred for most materials.
|
|
# In the specific case of Silicon, where symmetry induces vanishing of forces,
|
|
# tolrff (or toldff) cannot be used, unfortunately.
|
|
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.
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tbase3_4.abo, tolnlines= 0, tolabs= 6.200e-07, tolrel= 1.100e-03, fld_options=-medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Crystalline silicon : computation of the optimal lattice parameter
|
|
#%% Convergence with respect to the number of k points.
|
|
#%%<END TEST_INFO>
|