mirror of https://github.com/abinit/abinit.git
95 lines
3.7 KiB
Plaintext
95 lines
3.7 KiB
Plaintext
ndtset 1 jdtset 5
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#Definition of the unit cell
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acell1 0.985 0.985 0.985
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acell2 0.995 0.995 0.995
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acell3 1.005 1.005 1.005
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acell4 1.010 1.010 1.010
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acell5 1.015 1.015 1.015
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acell6 1.020 1.020 1.020
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acell7 1.025 1.025 1.025
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acell8 1.030 1.030 1.030
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acell9 1.035 1.035 1.035
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acell10 1.040 1.040 1.040
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acell11 1.045 1.045 1.045
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acell12 1.055 1.055 1.055
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acell13 1.065 1.065 1.065
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rprim 0.2629565061343913 6.0181342507812517 6.0181342507812517
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6.0181342507812517 0.2629565061343913 6.0181342507812517
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6.0181342507812517 6.0181342507812517 0.2629565061343913
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 51 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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#Definition of the atoms
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natom 2
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typat 2*1
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xred1 2.3507062786E-01 2.3507062786E-01 2.3507062786E-01
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-2.3507062786E-01 -2.3507062786E-01 -2.3507062786E-01
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xred2 2.3376727089E-01 2.3376727089E-01 2.3376727089E-01
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-2.3376727089E-01 -2.3376727089E-01 -2.3376727089E-01
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xred3 2.3231538007E-01 2.3231538007E-01 2.3231538007E-01
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-2.3231538007E-01 -2.3231538007E-01 -2.3231538007E-01
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xred4 2.3176630365E-01 2.3176630365E-01 2.3176630365E-01
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-2.3176630365E-01 -2.3176630365E-01 -2.3176630365E-01
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xred5 2.3131781919E-01 2.3131781919E-01 2.3131781919E-01
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-2.3131781919E-01 -2.3131781919E-01 -2.3131781919E-01
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xred6 2.3076521951E-01 2.3076521951E-01 2.3076521951E-01
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-2.3076521951E-01 -2.3076521951E-01 -2.3076521951E-01
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xred7 2.3018400059E-01 2.3018400059E-01 2.3018400059E-01
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-2.3018400059E-01 -2.3018400059E-01 -2.3018400059E-01
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xred8 2.2960110219E-01 2.2960110219E-01 2.2960110219E-01
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-2.2960110219E-01 -2.2960110219E-01 -2.2960110219E-01
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xred9 2.2901019437E-01 2.2901019437E-01 2.2901019437E-01
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-2.2901019437E-01 -2.2901019437E-01 -2.2901019437E-01
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xred10 2.2842006407E-01 2.2842006407E-01 2.2842006407E-01
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-2.2842006407E-01 -2.2842006407E-01 -2.2842006407E-01
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xred11 2.2782207841E-01 2.2782207841E-01 2.2782207841E-01
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-2.2782207841E-01 -2.2782207841E-01 -2.2782207841E-01
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xred12 2.2663303612E-01 2.2663303612E-01 2.2663303612E-01
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-2.2663303612E-01 -2.2663303612E-01 -2.2663303612E-01
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xred13 2.2544694712E-01 2.2544694712E-01 2.2544694712E-01
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-2.2544694712E-01 -2.2544694712E-01 -2.2544694712E-01
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#Definition of the planewave basis set
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ecut 12.0 ixc 11
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#Definition of the k-point grids
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nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 4 4 4
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#Definition of the SCF procedure
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nstep 8 # Maximum number of step is too small, but OK for the purpose of the test
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toldff 1.0d-6 diemac 12.0
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ionmov 2 ntime 5
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prtwf 0 prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "51Sb_pbe-q5"
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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 =
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#%% t55.abo, tolnlines = 7, tolabs = 1e-05, tolrel = 1.0e-05
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = S. Caravati
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#%% keywords =
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#%% description =
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#%% Crystalline rhombohedral Antimonium. CP2K PBE pseudopotential.
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#%% Optimization of the atomic positions with ionmov 2. In the input file
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#%% several datasets are defined but actually only one of them is chosen for
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#%% the calculation. The provided xred (one for each dataset) are already the
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#%% equilibrium position, so the calculation should use only one optimization
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#%% step per dataset.
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#%%<END TEST_INFO>
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