mirror of https://github.com/abinit/abinit.git
89 lines
2.5 KiB
Plaintext
89 lines
2.5 KiB
Plaintext
# Rocksalt CaO bandstructure at symmetry points with
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# PURELY EXPERIMENTAL self-interaction-corrected psp's
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ndtset 2
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## Although this is not activated in the present input file, one should simply
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## uncomment the next lines to use the new way of launching ABINIT, without the "files" file.
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# pseudos = '20ca_sic.drh, 8o_sic.drh'
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# output_file = 't20.abo'
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## Possibly, the path to the pseudopotential directory might be defined
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# pp_dirpath = '../../Pspdir'
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# Dataset 1 : self-consistent ground state calculation
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kptopt1 1
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ngkpt1 2 2 2
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nshiftk1 4
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prtden1 1
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shiftk1 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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tolvrs1 1.0d-8
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# Dataset 2 : the band structure
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iscf2 -2
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getden2 -1
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nband2 8
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kptopt2 0
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nkpt2 3
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kpt2 0.0 0.0 0.0 # Gamma point
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0.0 0.5 0.5 # X point
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0.5 0.0 0.0 # L point
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tolwfr2 1.0d-8
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enunit2 1 # Will output the eigenenergies in eV
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# common input data
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acell 3*9.09
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diemac 10.0
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ecut 40.0
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ecutsm 0.0
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natom 2
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nloc_alg 2
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nstep 50
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ntypat 2
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rprim 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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typat 1 2
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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znucl 20 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "20ca_sic.drh, 8o_sic.drh"
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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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#%% t20.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = D.R. Hamann
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#%% keywords = psp8
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#%% description =
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#%% Test of the pspcod=8 input format (contributed by D.R. Hamann)
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#%% This format is primarily intended to offer a flexible platform
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#%% for those who wish to experiment with their own features in
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#%% norm-conserving pseudopotentials. A full description and discussion
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#%% is given on the ABINIT wiki
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#%% https://wiki.abinit.org/doku.php?id=developers:pseudos:psp8_format
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#%% This test case, CaO, is an
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#%% example of self-interaction-corrected pseudopotentials in the
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#%% style of D. Vogel, P. Krueger, and J. Pollmann, Phys. Rev. B 52,
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#%% 14 316 (1995). The bandgap (direct) in the test example, 11.2eV,
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#%% is in excellent agreement with experiment, but is rather strongly
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#%% dependent on the radius at which the self-interaction-correction
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#%% of Ca is (smoothly) cut off. The sic pseudopotentials used in
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#%% this test should not be considered anything but early-stage
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#%% experiments and should not be used for any other purpose.
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#%%<END TEST_INFO>
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