mirror of https://github.com/abinit/abinit.git
89 lines
2.7 KiB
Plaintext
89 lines
2.7 KiB
Plaintext
# NaI pSIC-PBE - 8 atom cell. Very low cutoff for testing purposes.
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ndtset 1
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#Parameters for the image dynamics
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imgmov 6
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nimage 3
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ntimimage 3 # Very low value, only for testing purposes. See test tutoparal/psic_02 for a more realistic test.
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tolimg 5.0d-6
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prtvol 1
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imgwfstor 0
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mixesimgf -59.00 +80.0 -20.0 # Must be coherent with the occupation numbers
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# Bands and occupations
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nsppol 2
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nband 32
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occopt 0
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occ_1img 32*1 32*1
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cellcharge_1img 0.0
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occ_2img 31*1 0.975 32*1
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cellcharge_2img 0.025
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occ_3img 31*1 0.950 32*1
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cellcharge_3img 0.050
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###########################################################################
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#Common to all images
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###########################################################################
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# Optimization parameters
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ionmov 2
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tolmxf 1.0d-5
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# SCF procedure
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nstep 4 # Very low value, only for testing purposes. See test tutoparal/psic_02 for a more realistic test.
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ecut 3 # Extremely low cut-off for testing purposes. See test tutoparal/psic_02 for a more realistic test.
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pawecutdg 10 # Very low value, only for testing purposes. See test tutoparal/psic_02 for a more realistic test.
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toldff 1.0d-6 # Better for geometry optimization
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diemac 2.0d0
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# k-point grid
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ngkpt 1 1 2
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nshiftk 2
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shiftk 0.5 0 0.5
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0 0.5 0.5
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# Common to all images
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#Definition of the unit cell
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acell 3*13.0
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#Definition of the atom types and unit cell
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ntypat 2
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znucl 11 53
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pp_dirpath "$ABI_PSPDIR/Psdj_paw_pbe_std"
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pseudos "Na.xml, I.xml"
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#Definition of atoms and positions
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natom 8
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typat 4*1 4*2
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xred -3.0863689067E-02 -3.0863689067E-02 2.5197195346E-31
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1.9850978742E-02 4.8014902126E-01 5.0000000000E-01
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4.8014902126E-01 1.9850978742E-02 5.0000000000E-01
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5.3086368907E-01 5.3086368907E-01 -1.5606781514E-30
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4.2000000000E-01 8.0000000000E-02 0.0000000000E+00
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8.0000000000E-02 4.2000000000E-01 0.0000000000E+00
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-2.1313787448E-02 -2.1313787448E-02 5.0000000000E-01
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5.2131378745E-01 5.2131378745E-01 5.0000000000E-01
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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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#%% t22.abo, tolnlines = 66, tolabs = 1.1e-3, tolrel = 3.0e-4, fld_options= -easy;
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = X. Gonze, C. Tantardini
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#%% keywords = pSIC
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#%% description =
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#%% NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique.
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#%% Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing.
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#%% topics = CrossingBarriers
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#%%<END TEST_INFO>
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