mirror of https://github.com/abinit/abinit.git
91 lines
3.6 KiB
Plaintext
91 lines
3.6 KiB
Plaintext
#SLAB ending TiO2 double layer
|
|
# N=9
|
|
# paralelectric configuration
|
|
|
|
#Parameters for DFPT
|
|
rfphon 1
|
|
irdwfk 1
|
|
rfatpol 1 1
|
|
rfdir 0 0 1
|
|
nqpt 1
|
|
qpt 0.0 0.25 0.0
|
|
#prtwf 0
|
|
|
|
timopt -2
|
|
kptopt 3
|
|
tolwfr 1.0d-18
|
|
tolrde 0.0 # This is a development input variable, used in the present case to avoid load unbalance
|
|
# when studying the scaling with respect to the number of cores. Do not define it in
|
|
# your production runs
|
|
|
|
#Definition of the unit cell
|
|
acell 4.0 4.0 28.0 Angstrom
|
|
|
|
#Definition of the atom types and pseudopotentials
|
|
ntypat 3
|
|
znucl 56 22 8
|
|
pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
|
|
pseudos "Ba.psp8, Ti.psp8, O.psp8"
|
|
|
|
#Definition of the atoms
|
|
natom 29
|
|
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 3 3 2
|
|
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349730E+00
|
|
3.7794522658E+00 3.7794522658E+00 -3.2803418097E+00
|
|
0.0000000000E+00 3.7794522658E+00 -3.6627278067E+00
|
|
3.7794522658E+00 0.0000000000E+00 6.5250113947E-01
|
|
0.0000000000E+00 3.7794522658E+00 -1.0555036964E-01
|
|
3.7794522658E+00 3.7794522658E+00 3.2682166278E-01
|
|
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
|
|
3.7794522658E+00 3.7794522658E+00 4.0167907030E+00
|
|
3.7794522658E+00 0.0000000000E+00 7.7541444349E+00
|
|
0.0000000000E+00 3.7794522658E+00 7.6664087705E+00
|
|
3.7794522658E+00 3.7794522658E+00 7.7182324796E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
|
|
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
|
|
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
|
|
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
|
|
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
|
|
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
|
|
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
|
|
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
|
|
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
|
|
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
|
|
3.7794522658E+00 3.7794522658E+00 3.3515959935E+01
|
|
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
|
|
chksymtnons 0
|
|
|
|
#Numerical parameters of the calculation : planewave basis set and k point grid
|
|
ecut 15.0
|
|
ngkpt 4 4 1
|
|
|
|
#Parameters for the SCF procedure
|
|
nstep 30
|
|
|
|
#Electronic structure
|
|
nband 116 # Only the occupied states - will ease the convergence
|
|
#prtden 0
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = tdfpt_03.abi, tdfpt_04.abi
|
|
#%% [files]
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 24
|
|
#%% nprocs_to_test = 24
|
|
#%% [NCPU_24]
|
|
#%% files_to_test = tdfpt_04_MPI24.abo, tolnlines = 6, tolabs = 1e-07, tolrel= 0.01
|
|
#%% post_commands =
|
|
#%% ww_mv tdfpt_03_MPI24o_WFK tdfpt_04_MPI24i_WFK
|
|
#%% [extra_info]
|
|
#%% keywords = NC
|
|
#%% description = BaTiO3 linear response calculation
|
|
#%%<END TEST_INFO>
|