# ABINIT=/home/jzwanzig/code/abinit/6.4.3-public/tmp/src/98_main/abinit
# PSPBASE=/home/jzwanzig/MyPP/atompaw
# PSPLIST=Si/rpaw-1.55/pbesol/Si.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit O/rpaw-1.45/pbesol/O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit

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

#Specific to ground state calculation

ecut 10

kptopt 1
pawecutdg 11

prtefg 2
quadmom 0.0 -0.02558

prtfc 1

toldff 1.0D-12

nband 16
nbdbuf 0

prtwf 0
prtden 0

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

#Definition of the unit cell
acell 4.1593 4.1593 2.6613 angstrom

# kspace grid
ngkpt 2 2 4

#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 2 2 1 2 2 # Si = 1, O = 2 

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

nstep 10               # Maximal number of SCF cycles
diemac 3.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit, O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t10.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 = 
#%%   Stishovite (a polymorph of SiO2)
#%%   Test PBEsol in the PAW formalism, using PAW datasets created with atompaw linked with libxc.
#%%   Note that the value of ixc is not present in the input file, but it is present in the ATOMPAW dataset (pspxc = -116133)
#%%<END TEST_INFO>