# Crystalline alpha-quartz
# 1 atom is displaced : output POSCAR and FORCES files, in VASP style, for further
#  interfacing with frozen phonon codes (PHON, frophon...)

prtposcar 1
# Fix order in typat: the POSCAR files impose ordering of atomic types!
#  with different input order for abinit, the resulting files will be re-ordered to the following anyway
typat 1 1 1 2 2 2 2 2 2

# number of self-consistent field steps
nstep        20
diemac       4.0
tolvrs       1d-5
# energy cutoff [Ha]:
ecut         6

#Definition of the k-point grid
occopt 1           # Semiconductor
kptopt 1           # Option for the automatic generation of k points, taking
                   # into account the symmetry

ngkpt   3 3 2
nshiftk  1
shiftk  0.0 0.0 0.5

# Definition of the atom types
znucl  14  8

# Definition of the atoms
natom 9
ntypat 2

# Experimental parameters (Wyckoff pag 312)
# u(Si)= 0.465
# x= 0.415 ; y= 0.272 ; z= 0.120

acell   2*4.91304  5.40463  Angstrom

xred
       0.465   0.000   0.0001             #Si displaced along z
       0.000   0.465   2/3                #Si
      -0.465  -0.465   1/3                #Si
       0.415   0.272   0.120              #O
      -0.143  -0.415   0.4533333333333333 #O
       0.272   0.415   0.5466666666666666 #O
      -0.272   0.143   0.7866666666666666 #O
       0.143  -0.272  -0.120              #O
      -0.415  -0.143   0.2133333333333333 #O

rprim   5.0000000000e-01 -8.6602540378e-01  0.0000000000e+00
        5.0000000000e-01  8.6602540378e-01  0.0000000000e+00
        0.0000000000e+00  0.0000000000e+00  1.0000000000e+00

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc, 08o_001023.pspfhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t01.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 9
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = 
#%% description = 
#%%   Test prtposcar input variable. For simple SiO2 with 1 displaced atom,  output
#%%   POSCAR and FORCES files. 
#%%<END TEST_INFO>