mirror of https://github.com/abinit/abinit.git
95 lines
1.7 KiB
Plaintext
95 lines
1.7 KiB
Plaintext
# test DDK and orbital magnetism response with nuclear dipole moment
|
|
# AlP solid
|
|
|
|
|
|
# unconverged, use at least 20 for convergence
|
|
ecut 5
|
|
pawecutdg 10
|
|
|
|
#nuclear magnetic dipole moment on Al site
|
|
#size 1 in a.u. along x axis
|
|
nucdipmom
|
|
3*0.0 1.00000 0.0 0.0
|
|
|
|
# Lamb shielding on Al site
|
|
lambsig 0.0D0 766.76D-6
|
|
|
|
ndtset 2
|
|
|
|
tolvrs1 1.0D-18
|
|
prtwf1 1
|
|
|
|
tolwfr2 1.0D-20
|
|
getwfk2 -1
|
|
rfddk2 1
|
|
rfdir2 1 1 1
|
|
iscf2 -3
|
|
orbmag2 2
|
|
|
|
istwfk *1
|
|
|
|
kptopt 3
|
|
nsym 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
symmorphi 0
|
|
|
|
# severely unconverged, use 8 8 8 at least
|
|
# for convergence
|
|
ngkpt 3*2
|
|
nshiftk 4
|
|
shiftk 3*1/2
|
|
1/2 0 0
|
|
0 1/2 0
|
|
0 0 1/2
|
|
|
|
nstep 30
|
|
|
|
prtwf 0
|
|
prteig 0
|
|
prtden 0
|
|
|
|
optforces 0
|
|
optstress 0
|
|
pawcpxocc 2
|
|
usexcnhat 0
|
|
|
|
paral_atom 0
|
|
paral_kgb 0
|
|
|
|
nband 4
|
|
|
|
acell 3*10.3008969711
|
|
|
|
rprim 0.000000000000000 0.500000000000000 0.500000000000000
|
|
0.500000000000000 0.000000000000000 0.500000000000000
|
|
0.500000000000000 0.500000000000000 0.000000000000000
|
|
|
|
natom 2
|
|
ntypat 2
|
|
typat 1 2
|
|
znucl 15 13
|
|
xred 0.250000000000000 0.250000000000000 0.250000000000000
|
|
0.000000000000000 0.000000000000000 0.000000000000000
|
|
|
|
pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
|
|
pseudos="P.xml, Al.xml"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t140.abo, tolnlines= 7, tolabs= 1.1e-9, tolrel= 1.1e0
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = J. Zwanziger
|
|
#%% keywords = PAW
|
|
#%% description = Calculate chemical shielding in solid AlP
|
|
#%% topics = NMR, MagField
|
|
#%%<END TEST_INFO>
|
|
|