#SLAB ending TiO2 double layer # N=9 # paralelectric configuration #Parameters that govern parallelism paral_kgb 1 autoparal 1 # This attempts to find a good distribution of processors. Actually, it is not optimal, but decent. #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/Pseudodojo_nc_sr_04_pw_standard_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 # The position of the system is such that some symmetry operations have a non-symmorphic shift which # is not a simple fraction. This is not a problem for ABINIT, but this input variable must be activated. #Numerical parameters of the calculation : planewave basis set and k point grid ecut 15.0 ngkpt 4 4 1 kptopt 1 #Parameters for the SCF procedure nstep 30 tolvrs 1.0d-18 iprcel 45 # This is to help the SCF procedure, work quite well in this case of a slab. #Electronic structure nband 120 #%% #%% [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_03_MPI24.abo, tolnlines = 0, tolabs = 0.0, tolrel= 0.0 #%% post_commands = #%% ww_mv tdfpt_03_MPI24o_WFK tdfpt_04_MPI24i_WFK #%% [extra_info] #%% keywords = NC #%% description = BaTiO3 linear response calculation #%%