mirror of https://github.com/abinit/abinit.git
70 lines
2.1 KiB
Plaintext
70 lines
2.1 KiB
Plaintext
ndtset 2
|
|
# Silicon structure
|
|
acell 10.263 10.263 10.263
|
|
rprim 0.00 0.50 0.50
|
|
0.50 0.00 0.50
|
|
0.50 0.50 0.00
|
|
natom 2
|
|
xred 0.00 0.00 0.00
|
|
0.25 0.25 0.25
|
|
ntypat 1
|
|
typat 1 1
|
|
znucl 14.00
|
|
symmorphi 0
|
|
|
|
# enforce calculation of forces at each SCF step
|
|
optforces 1
|
|
|
|
# Plane wave basis
|
|
ecut 8.00 #low ecut since this is a sample case
|
|
|
|
# kpoint grid
|
|
ngkpt 2 2 2 #grid of 2x2x2 kpoints
|
|
#this is too low, you can increase it
|
|
nshiftk 1 #just one shift is supported by wannier90
|
|
shiftk 0.00 0.00 0.00 #no shift
|
|
|
|
# Self-consistent run to get the density
|
|
nstep1 100
|
|
tolvrs1 1.00d-10 #Tolerance for convergence
|
|
nband1 5
|
|
prtden1 1
|
|
diemac1 12.0 #Preconditioner for scf
|
|
kptopt1 1
|
|
istwfk1 3*1 #Controls the form of the wavefunctions
|
|
|
|
# Second: Wannier90
|
|
iscf2 -2 #nscf run
|
|
nstep2 0 #just read the old wave functions
|
|
tolwfr2 1.e-10 #dummy here
|
|
getwfk2 1
|
|
getden2 1 # Usual file handling data
|
|
prtwant2 2 # Call to Wannier90
|
|
nband2 4
|
|
istwfk2 8*1 #Controls the form of the wavefunctions
|
|
kptopt2 3 # Option for the automatic generation of k points
|
|
w90prtunk2 1 #Prints UNK files (for plotting the Wannier functions)
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [shell]
|
|
#%% pre_commands = iw_cp wannier90.win tw90_1o_DS2_w90.win
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tw90_1.abo, tolnlines=5, tolabs=7.00e-05, tolrel=1.10e+00, fld_options=-medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description = Test interface with Wannier90 (NC pseudopotentials)
|
|
#%%<END TEST_INFO>
|