# example of orbmag calculation of chemical shielding. system is 
# Ne atom at center of an empty box.
#
# for an atom, use a single k pt at Gamma
kptopt 0
nkpt 1
kpt 3*0.0

# for a solid, one would use kptopt 3 and ngkpt 8 8 8 (say)

nband 4
occopt 1

# dipole of strength 1, in direction x, on atom 1
nucdipmom 1.0 0.0 0.0

# no symmetries--in general a single dipole in the unit cell
# destroys TR symmetry and most if not all spatial symmetries
nsym 1
symrel 1 0 0 0 1 0 0 0 1
symmorphi 0
istwfk *1

ndtset 2

# two datasets, first is ground state
tolvrs1 1.0D-18
nstep1 25 # added to force stop on automatic tests, in general should be larger

# second is DDK perturbation, in all 3 directions, 
# with orbmag 2 (or 1) to trigger orbmag calculation at
# the end of the DDK
rfddk2 1
rfdir2 1 1 1
iscf2 -3
getwfk2 -1
orbmag2 2
tolwfr2 1.0D-20
nstep2 10

# lamb shielding for core electrons of this PAW set
lambsig 341.0D-6

# ecut 30 gives better convergence
ecut 15
pawecutdg 30

# some flags that orbmag and nucdipmom require
optforces 0
optstress 0
pawcpxocc 2
usexcnhat 0
pawxcdev 0
paral_atom 0
paral_kgb 0

# Structural parameters
# cubic box 20 bohr/side
acell    3*20.0
       
natom    1
ntypat   1
typat    1
znucl    10

# Ne atom at center of box
xred
3*1/2 

pp_dirpath="$ABI_PSPDIR/Pseudodojo_paw_pbe_standard/"
pseudos="Ne.xml"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tnuc_4.abo, tolnlines=  62, tolabs=  1.1e-5, tolrel= 1.01e0
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%% topics = DFPT
#%%<END TEST_INFO>
