#test on AlAs with and without nuclear dipole moments

ndtset 2

# first data set: normal ground state
nucdipmom1
0.0 0.0 0.0
0.0 0.0 0.0

# second data set: add nuclear dipole moment in z direction to Al site
# nuclear dipoles are input in cartesian coords, atomic units
# note that in atomic units, 1 unit of mag dipole = 2 bohr magnetons
nucdipmom2
0.0 0.0  10.0
0.0 0.0  0.0

# nuclear dipole moments break time reversal symmetry so do not use kptopt 1 or 2
# symmetry will be lower in data set 2 case due to dipole in z direction on one site

# turn off all symmetries
kptopt 3
nsym 1
symrel 1 0 0 0 1 0 0 0 1
symmorphi 0

kptrlatt
4 4 -4
-4 4 -4
-4 4 4

# nuclear dipoles always generate complex occupancies
pawcpxocc 2

paral_atom 0
usexcnhat 0

# tight convergence to force portability
tolvrs 1.0D-12
nstep 20

# do not calculate forces or stresses with nuclear dipole moments
# they are not coded, and furthermore for realistic values of the 
# dipole moment would be too small to have effects that could be 
# determined beyond the precision of the DFT approximations
optforces 0
optstress 0

# use lots of output to check for presence of D_ij term due to nuclear dipoles
pawprtvol -1

prtwf 0
prtden 0
prteig 0

ecut 5
ecutsm 0.5
pawecutdg 10

nband 4


acell 3*10.699
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

xred 
3*0
3*1/4

znucl 13 33
ntypat 2
typat 1 2
natom 2


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al.GGA-PBE-rpaw-2.00.abinit, As.GGA-PBE-rpaw-2.10.abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t32.out, tolnlines = 18, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = Test presence of nuclear magnetic dipole moments on atomic sites
#%% topics = MagField
#%%<END TEST_INFO>