# ICl molecule in a big box
# compute electric field gradient (1) without and (2) with spin orbit coupling

ndtset 2

pawspnorb1 0
pawspnorb2 1

prtefg 2
quadmom -0.696 -0.08165

# these ecuts are far too small to give converged results
ecut 5
pawecutdg 6

# very tight tolerance coupled with small nstep to ensure portability
toldfe 1.0D-16
nstep 10

kptopt 0
nkpt 1
kpt 3*0.0




#Definition of the elementary cell
#*********************************
   natom 2
   ntypat 2
   znucl 53 17
   typat 1 2

   acell 3*20.0

   xcart 0.0000 0.0000 0.0000
         0.0 0.0 4.38605
        




prtwf 0
prteig 0
prtden 0

diemac 2.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "I.GGA-PBE-paw.abinit, Cl.GGA-PBE-paw.abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t49.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%%   Electric field gradients in ICl molecule, with and without spin orbit coupling.
#%% topics = EFG
#%%<END TEST_INFO>