#######################################
#       INPUT FILE FOR ABINIT         #
#                                     #
#  Hydronium ion + NH3 molecule       #
#  String method                      #
#  Moving the proton from H2O to NH3  #
#  keeping O and H atoms fixed        #
#######################################

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

# Options for parallelism
# =======================
 npimage 10                     # CPU distribution over images
 npband 10 npfft 2  bandpp 1    # CPU distribution for 20 CPU cores per image
 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     # TO BE SUPPRESSED WHEN USING IMGMOV keyword
# =========================
# ionmov 2                      # BFGS (Broyden) algorithm for ions relaxation
# optcell 0                     # No cell optimization
# ntime 20                      # 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

# Definition of the path
# ======================
 xangst                0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                      -3.7593832509E-01 -2.8581911534E-01  8.7109635973E-01
                      -3.8439081179E-01  8.6764073738E-01 -2.8530130333E-01
                       4.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       4.3461703447E+00 -9.9808458269E-02 -9.5466143436E-01
                       4.3190273240E+00 -7.8675247603E-01  5.6699786920E-01
                       4.3411410402E+00  8.7383785043E-01  4.0224838603E-01
                       1.0280313162E+00  2.2598784215E-02  1.5561763093E-02

 xangst_lastimg        0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                      -3.0400286349E-01 -1.9039526061E-01  9.0873550186E-01
                      -3.2251946581E-01  9.0284480687E-01 -1.8824324581E-01
                       4.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       4.4876385468E+00 -1.4925704575E-01 -8.9716581956E-01
                       4.2142401901E+00 -7.8694929117E-01  6.3097154506E-01
                       4.3498225718E+00  8.7106686509E-01  4.2709343135E-01
                       2.9570301511E+00  5.5992672027E-02 -1.3560839453E-01

 nimage 12                       # Number of points along the string
 imgmov 2                        # Selection of "String Method" algo
 ntimimage 50                    # Max. number of relaxation steps of the string
 tolimg 0.0001                   # Tol. criterion (will stop when average energy of cells < tolimg)
 dynimage 0 10*1 0               # Keep first and last images fixed
 fxcartfactor 1.0                # Time step for evolution  step of string metho
 prtvolimg 0                     # Printing volume (0=full, 1=intermediate, 2=minimal)


## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files = 8o_hard.paw, 7n.paw, 1h.paw
#%% [NCPU_200]
#%% files_to_test = 
#%%   tstring_04.out, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03
#%% [paral_info]
#%% nprocs_to_test = 200
#%% max_nprocs = 200
#%% [extra_info]
#%% authors = 
#%% keywords = 
#%% description = 
#%%   Hydronium ion + NH3 molecule      
#%%   String method                    
#%%   Moving the proton from H2O to NH3
#%%   keeping O and H atoms fixed      
#%%<END TEST_INFO>
