mirror of https://github.com/abinit/abinit.git
83 lines
3.8 KiB
Plaintext
83 lines
3.8 KiB
Plaintext
#SLAB ending TiO2 double layer
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# N=9
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# paralelectric configuration
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#Parameters that govern parallelism
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paral_kgb 1
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autoparal 1 # This attempts to find a good distribution of processors. Actually, it is not optimal, but decent.
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#Definition of the unit cell
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acell 4.0 4.0 28.0 Angstrom
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#Definition of the atom types and pseudopotentials
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ntypat 3
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znucl 56 22 8
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
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pseudos "Ba.psp8, Ti.psp8, O.psp8"
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#Definition of the atoms
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natom 29
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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
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xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349730E+00
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3.7794522658E+00 3.7794522658E+00 -3.2803418097E+00
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0.0000000000E+00 3.7794522658E+00 -3.6627278067E+00
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3.7794522658E+00 0.0000000000E+00 6.5250113947E-01
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0.0000000000E+00 3.7794522658E+00 -1.0555036964E-01
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3.7794522658E+00 3.7794522658E+00 3.2682166278E-01
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0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
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3.7794522658E+00 3.7794522658E+00 4.0167907030E+00
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3.7794522658E+00 0.0000000000E+00 7.7541444349E+00
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0.0000000000E+00 3.7794522658E+00 7.6664087705E+00
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3.7794522658E+00 3.7794522658E+00 7.7182324796E+00
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0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
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3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
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3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
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0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
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3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
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0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
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3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
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3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
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0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
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3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
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0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
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3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
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3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
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0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
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3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
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0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
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3.7794522658E+00 3.7794522658E+00 3.3515959935E+01
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0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
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chksymtnons 0 # The position of the system is such that some symmetry operations have a non-symmorphic shift which
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# is not a simple fraction. This is not a problem for ABINIT, but this input variable must be activated.
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 15.0
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ngkpt 4 4 1
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kptopt 1
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#Parameters for the SCF procedure
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nstep 30
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tolvrs 1.0d-18 # This value is much too small for production run (but was chosen to make this tutorial more portable accross platforms).
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# A value 1.0d-12 is more reasonable.
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iprcel 45 # This is to help the SCF procedure, work quite well in this case of a slab.
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#Electronic structure
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nband 120
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tdfpt_03.abi, tdfpt_04.abi
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 24
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#%% nprocs_to_test = 24
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#%% [NCPU_24]
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#%% files_to_test = tdfpt_03_MPI24.abo, tolnlines = 0, tolabs = 0.0, tolrel= 0.0
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#%% post_commands =
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#%% ww_mv tdfpt_03_MPI24o_WFK tdfpt_04_MPI24i_WFK
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#%% [extra_info]
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#%% keywords = NC
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#%% description = BaTiO3 linear response calculation
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#%%<END TEST_INFO>
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