# Crystalline stishovite : computation of the total energy
# and EFG tensors using LDA PAW data
#

#Specific to ground state calculation

ecut 10    # Use ecut 20 for converged results
pawecutdg 50
pawmixdg 1

prtpot 0
prtden 0
prtvhxc 0
prtwf 0
prteig 0

prtefg 2
quadmom 0.0 -0.0261

toldfe 1.0D-6 eV


#######################################################################
#Common input variables

#Definition of the unit cell
acell 4.1593 4.1593 2.6613 angstrom

# kspace grid
ngkpt 2 2 4  # Use ngkpt 4 4 6 for converged results

#Definition of the atom types
ntypat 2               # There are two types of atom
znucl 14 8            # The keyword "znucl" refers to the atomic number of the

#Definition of the atoms
natom 6                #
typat 1 1 2 2 2 2 # Si = 1, O = 2

xred
 0.0 0.0 0.0
 0.5 0.5 0.5
 0.3063 0.3063 0.0
 -0.3063 -0.3063 0.0
 0.1937 0.8063 0.5
 0.8063 0.1937 0.5

nstep 50               # Maximal number of SCF cycles
diemac 3.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "si_ps.736.lda, o_ps.736.lda"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = 
#%% [files]
#%% files_to_test = 
#%%   t31.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%%   Stishovite, high-pressure polymorph of SiO2. LDA.
#%%   Computation of the electric field gradient at each atomic site.
#%%   This tests the implementation of the PAW-based
#%%   efg algorithm as outlined in Profeta, Mauri, and Pickard, J. Am. Chem. Soc.
#%%   125, 541-548 (2003). Coded by J. Zwanziger and M. Torrent.
#%% topics = EFG
#%%<END TEST_INFO>