mirror of https://github.com/abinit/abinit.git
99 lines
2.3 KiB
Plaintext
99 lines
2.3 KiB
Plaintext
# Ground state calculation for BiTeI at 0 GPa
|
|
|
|
autoparal 1
|
|
pp_dirpath "$ABI_PSPDIR/Psdj_nc_fr_04_pbe_std_psp8/"
|
|
pseudos "Bi.psp8,Te.psp8,I.psp8"
|
|
|
|
ndtset 6
|
|
udtset 2 3
|
|
|
|
# Unit cell
|
|
ntypat 3
|
|
znucl 83 52 53
|
|
natom 3
|
|
typat 1 2 3
|
|
|
|
acell1? 8.3956 8.3956 13.7627
|
|
rprim1? 0.86602540378 0.5 0.0
|
|
-0.86602540378 0.5 0.0
|
|
0.0 0.0 1.0
|
|
xred1? 0.0000000000E+00 0.0000000000E+00 1.953E-03 # Bi
|
|
6.6666666667E-01 3.3333333333E-01 2.36867E-01 # Te
|
|
3.3333333333E-01 6.6666666667E-01 7.11179E-01 # I
|
|
|
|
acell2? 8.0007E+00 8.0007E+00 1.23580E+01
|
|
rprim2? 0.86602540378 0.5 0.0
|
|
-0.86602540378 0.5 0.0
|
|
0.0 0.0 1.0
|
|
xred2? 0.0000000000E+00 0.0000000000E+00 4.186E-03 # Bi
|
|
6.6666666667E-01 3.3333333333E-01 2.72237E-01 # Te
|
|
3.3333333333E-01 6.6666666667E-01 6.73578E-01 # I
|
|
|
|
# Ground state calculation
|
|
ecut 15 # unconverged
|
|
nspinor 2 # WFK are spinors
|
|
|
|
kptopt?1 1
|
|
ngkpt?1 6 6 6
|
|
nshiftk?1 1
|
|
shiftk?1 0.0 0.0 0.5
|
|
|
|
prtden?1 1
|
|
tolvrs?1 1.0e-10 # unconverged
|
|
nstep?1 30
|
|
nband?1 40
|
|
nbdbuf 2 # Buffer to ease convergence
|
|
prtwf 0
|
|
diemac 12
|
|
enunit 1
|
|
|
|
# Full bandstructure
|
|
iscf?2 -2
|
|
getden?2 -1
|
|
kptopt?2 -7
|
|
ndivsm?2 5
|
|
kptbounds?2 0.5 0.0 0.0 #M
|
|
0.0 0.0 0.0 #Gamma
|
|
1/3 1/3 0.0 #K
|
|
1/3 1/3 0.5 #H
|
|
0.0 0.0 0.5 #A
|
|
0.5 0.0 0.5 #L
|
|
1.0 0.0 0.0 #Gamma
|
|
1.0 0.0 0.5 #A
|
|
tolwfr?2 1.0e-6 # unconverged
|
|
nband?2 50
|
|
|
|
# Bandstructure and fatbands on H-A-L path
|
|
iscf?3 -2
|
|
getden?3 -2
|
|
kptopt?3 -2
|
|
prtdos?3 3
|
|
ndivsm?3 15
|
|
kptbounds?3 1/6 1/6 0.5 #0.5H
|
|
0.0 0.0 0.5 #A
|
|
0.25 0.0 0.5 #0.5L
|
|
|
|
tolwfr?3 1.0e-6 # unconverged
|
|
nband?3 50
|
|
ratsph?3 2.5 1.9 2.15
|
|
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% nprocs_to_test = 10
|
|
#%% [NCPU_10]
|
|
#%% files_to_test =
|
|
#%% tz2_2_MPI10.abo, tolnlines=5, tolabs=7.00e-05, tolrel=1.10e+00, fld_options=-medium
|
|
#%% [extra_info]
|
|
#%% authors = O. Gingras, V. Brousseau-Couture
|
|
#%% keywords = wannier90, z2pack, fatbands
|
|
#%% description = Test interface with Z2Pack (NC pseudopotentials)
|
|
#%%<END TEST_INFO>
|
|
#
|