#######################################
#       INPUT FILE FOR ABINIT         #
#                                     #
#  Hydronium ion + NH3 molecule       #
#  Ground state calculation           #
#  keeping O and H atoms fixed        #
#######################################

# Default units (when not mentioned) are Hartree, Bohr

# Options for parallelism
# =======================
 npband 10 npfft 2  bandpp 1    # CPU distribution for 20 CPU cores
 paral_kgb 1                    # Parallelism (de-)activation

# Input/output options
# ====================
 prtwf 0                        # Option for WF printing
 prtden 0                       # Option for density printing
 prteig 0                       # Option for eigvalues printing
 prtdensph 0                    # Option for integrated density printing
 timopt 0                       # Option for time analysis printing

# Convergence parameters
# ======================
 ecut 20. hartree               # Plane wave basis cut-off
 pawecutdg 40. hartree          # PAW "Fine grid" cut-off

# Control of the relaxation
# =========================
 ionmov 2                       # BFGS (Broyden) algorithm for ions relaxation
 optcell 0                      # No cell optimization
 ntime 500                      # Max. number of "time" steps
 tolmxf 5.0d-5                  # Stopping criterion of relaxation cycle

# Control of the SCF cycle
# ========================
 toldff 5.0d-7                  # Stopping criterion of SCF cycle
 nstep 50                       # Maximal number of SCF steps

# Electronic configuration
# ========================
 nband  10                      # Number of bands to compute
 occopt 1                       # Occupations scheme
 ixc -001009                    # Select LDA XC functional (LDA PZ from LibXC)

# Brillouin zone sampling
# =======================
 kptopt 0                       # Scheme for k-points generation
 nkpt 1  kpt 3*0.               # Explicit k-point (gamma point)
 nsym 1                         # No symmetry 

# Definition of the unit cell
# ===========================
 acell  10. 5. 5. Angstrom       # Scaling for primitive vectors
 rprim  1.0  0.0  0.0            # Primitive vectors
        0.0  1.0  0.0
        0.0  0.0  1.0
 natom  8                        # Number of atoms
 ntypat 3  typat 1 3 3 2 3 3 3 3 # Type of atoms (H2O + NH3 + H)
 znucl 8.0 7.0 1.0               # Z of atoms
 natfix 2  iatfix 1 4            # Keep O and N atoms fixed
 charge 1.0                      # Charge of the simulation cell
 xcart                           # Atom positions in reduced coord
 0.000E+00  0.000E+00  0.000E+00 # O (H2O)
-3.759E-01 -2.859E-01  8.710E-01 # H (H2O)
-3.844E-01  8.676E-01 -2.854E-01 # H (H2O)
 4.000E+00  0.000E+00  0.000E+00 # N (NH3)
 4.346E+00 -9.979E-02 -9.545E-01 # H (NH3)
 4.319E+00 -7.867E-01  5.670E-01 # H (NH3)
 4.341E+00  8.736E-01  4.023E-01 # H (NH3)
 1.028E+00  2.270E-02  1.568E-02 # H (proton)
    Angstrom


 pp_dirpath "$ABI_PSPDIR"
 pseudos "8o_hard.paw, 7n.paw, 1h.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [NCPU_20]
#%% files_to_test = 
#%%   tstring_01_MPI20.out, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03
#%% [paral_info]
#%% nprocs_to_test = 20
#%% max_nprocs = 20
#%% [extra_info]
#%% authors = 
#%% keywords = 
#%% description = 
#%%   Hydronium ion + NH3 molecule      
#%%   Ground state calculation         
#%%   keeping O and H atoms fixed     
#%%<END TEST_INFO>