mirror of https://github.com/abinit/abinit.git
89 lines
2.1 KiB
Plaintext
89 lines
2.1 KiB
Plaintext
ndtset 3
|
|
# 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 5.00 #This is too low, just for this sample case
|
|
nstep 100 #
|
|
pawecutdg 20
|
|
|
|
#kpoint set
|
|
ngkpt1 4 4 4
|
|
nshiftk1 1 #wannier90 library can only handle one k-mesh
|
|
shiftk1 0.00 0.00 0.00 # default shift
|
|
|
|
# Self-consistent run to get the density
|
|
tolvrs1 1.00d-10
|
|
nband1 5
|
|
prtden1 1
|
|
kptopt1 1
|
|
enunit1 2
|
|
diemac1 12.0
|
|
|
|
# Second dataset: NSCF
|
|
prtvol2 1
|
|
iscf2 -2
|
|
nband2 14
|
|
nstep2 200
|
|
tolwfr2 1.e-10
|
|
getwfk2 1
|
|
getden2 1 ! Usual file handling data
|
|
prtden2 1
|
|
kptopt2 1 # Option for the automatic generation of k points
|
|
ngkpt2 4 4 4
|
|
nshiftk2 1
|
|
shiftk2 0.0 0.0 0.0
|
|
|
|
# Third: Wannier90
|
|
prtvol3 1
|
|
iscf3 -2
|
|
nband3 14
|
|
nstep3 0
|
|
tolwfr3 1.e-10
|
|
getwfk3 2
|
|
getden3 2 # Usual file handling data
|
|
prtwant3 2
|
|
istwfk3 64*1
|
|
kptopt3 3 # Option for the automatic generation of k points
|
|
ngkpt3 4 4 4
|
|
nshiftk3 1
|
|
shiftk3 0.0 0.0 0.0
|
|
w90prtunk3 1
|
|
w90iniprj3 2
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_paw_pw_std/Si.xml"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [shell]
|
|
#%% pre_commands = iw_cp tw90_4o_DS3_w90.win tw90_4o_DS3_w90.win
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tw90_4.abo, tolnlines= 8, tolabs= 2.0e-04, tolrel= 3.00e-02, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = NC
|
|
#%% description = Test Wannier90 interface with NC pseudopotentials
|
|
#%%<END TEST_INFO>
|