mirror of https://github.com/abinit/abinit.git
105 lines
3.5 KiB
Plaintext
105 lines
3.5 KiB
Plaintext
#######################################
|
|
# INPUT FILE FOR ABINIT #
|
|
# #
|
|
# Hydronium ion + NH3 molecule #
|
|
# String method #
|
|
# Moving the proton from H2O to NH3 #
|
|
# keeping O and H atoms fixed #
|
|
#######################################
|
|
|
|
# Definition of the unit cell
|
|
# ===========================
|
|
natom 8
|
|
|
|
ntypat 3
|
|
|
|
# Species
|
|
# O N H
|
|
znucl
|
|
8 7 1
|
|
|
|
typat
|
|
1 3 3 2 3 3 3 3
|
|
|
|
acell 1.90000000000000e+01 9.45000000000000e+00 9.45000000000000e+00
|
|
|
|
natfix 2
|
|
iatfix 1 4
|
|
|
|
pp_dirpath "$ABI_PSPDIR/"
|
|
pseudos "8o_hard.paw, 7n.paw, 1h.paw"
|
|
|
|
# Electronic configuration
|
|
# ========================
|
|
nband 10 # Number of bands to compute
|
|
kptopt 0 # No autogeneration of kpts so only use Gamma (0,0,0)
|
|
cellcharge 1.0 # Charge of the simulation cell
|
|
|
|
# Convergence parameters
|
|
# ======================
|
|
ecut 20
|
|
pawecutdg 40
|
|
|
|
# Control of the SCF cycle
|
|
# ========================
|
|
toldff 5.0d-7 # Stopping criterion of SCF cycle
|
|
nstep 50 # Maximal number of SCF steps
|
|
|
|
# Parallelization
|
|
# ===============
|
|
paral_kgb 1 # Force use of lobpcg WITH parallelism on 1 CPU
|
|
bandpp 10
|
|
|
|
# Definition of the path
|
|
# ======================
|
|
xcart
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-7.11193309720352e-01 -5.39542527497972e-01 1.64610788936525e+00
|
|
-7.27063671207315e-01 1.63955592306938e+00 -5.38641863769265e-01
|
|
7.55890453154257e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
8.21347479352361e+00 -1.88733372964621e-01 -1.80400454958594e+00
|
|
8.16212513700922e+00 -1.48685156144099e+00 1.07110274118997e+00
|
|
8.20460466973224e+00 1.65135345075879e+00 7.59565622295564e-01
|
|
1.94291127433874e+00 4.23039089066905e-02 2.90003186750848e-02
|
|
|
|
|
|
xcart_lastimg
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.89914827008103e-01 -3.69484303034365e-01 1.70993308126728e+00
|
|
-6.31462177443216e-01 1.69647064450604e+00 -3.63402648099217e-01
|
|
7.55890453154257e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
8.47755158608181e+00 -2.92869889937304e-01 -1.69495641512467e+00
|
|
7.95559134567592e+00 -1.48518446265367e+00 1.19746604398273e+00
|
|
8.22948557282829e+00 1.64540409916636e+00 8.00487248896275e-01
|
|
5.58796603232530e+00 1.14380617889722e-01 -2.55240071529671e-01
|
|
|
|
|
|
# String controls
|
|
# ===============
|
|
nimage 12 # Number of points along the string
|
|
imgmov 2 # Selection of "String Method" algo
|
|
ntimimage 1 # 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
|
|
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% [NCPU_1]
|
|
#%% files_to_test =
|
|
#%% timages_03_MPI1.abo, tolnlines = 82, tolabs = 3.200e-04, tolrel = 1.500e-01, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% nprocs_to_test = 1
|
|
#%% max_nprocs = 1
|
|
#%% [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>
|