mirror of https://github.com/abinit/abinit.git
56 lines
1.1 KiB
Plaintext
56 lines
1.1 KiB
Plaintext
#
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# Lead crystal
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#
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#Definition of the unit cell
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acell 10.0 10.0 10.0
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types and pseudopotentials
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ntypat 1
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znucl 82
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Pb.psp8"
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#Definition of the atoms and atoms positions
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natom 1
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typat 1
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xred
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0.000 0.000 0.000
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 24.0
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ngkpt 12 12 12
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nshiftk 4
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shiftk
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0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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occopt 7
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tsmear 0.01
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nband 7
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#Parameters for the SCF procedure
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nstep 10
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tolvrs 1.0d-10
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test = tbasepar_1.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC
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#%% description = Lead crystal. Parallelism over k-points
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#%%<END TEST_INFO>
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