# computation of the electric field gradient at the atoms in stishovite

prtefg 2
quadmom 0.0 -0.02558

nstep 10

ecut 20
pawecutdg 25

prtden 0
prtwf 0
prteig 0

tolvrs 1.0D-18

ngkpt 8 8 6

spgroup 136 # space group number
acell 4.1790 4.1790 2.6649 angstrom # cell sides, angstrom units
angdeg 90.0 90.0 90.0 # cell angles (this is the default by the way)

znucl 14 8 # atomic number of atoms, will be cross checked against pseudopotential files
natom 6 # 6 atoms in the unit cell (remember Z = 2 here)
natrd 2 # only read two atoms in, this is the asymmetric unit

ntypat 2 # two types of atoms
typat 1 2 # read atom type 1 then type 2, order is set by znucl above

xred # here come the fractional coordinates from the cif file
0 0 0 # first atom type
0.3062 0.3062 0 # second atom type


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si.GGA-PBE-rpaw-1.55.abinit, O.GGA-PBE-rpaw-1.45.abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tnuc_1.out, tolnlines=  3, tolabs=  1.2e-8 , tolrel= 3.0e-8
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%% topics = SmartSymm
#%%<END TEST_INFO>