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81 lines
2.0 KiB
Plaintext
81 lines
2.0 KiB
Plaintext
# Pt (fcc) band structure with spin-orbit at symmetry points
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ndtset 2
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# Dataset 1 : self-consistent ground state calculation
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kptopt1 1
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nband1 30
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ngkpt1 4 4 4
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nshiftk1 4
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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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prtden1 1
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tolvrs1 1.0d-10
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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 30
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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 0.5 0.5 # L point
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tolwfr2 1.0d-10
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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*7.41
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ecut 20.0
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natom 1
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nstep 50
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nspinor 2 #added for spin-orbit
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nsppol 1 #added for spin-orbit
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nspden 1 #added for spin-orbit
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ntypat 1
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occopt 3
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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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tsmear 0.01
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typat 1
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xred 0.0 0.0 0.0
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znucl 78
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pp_dirpath "$ABI_PSPDIR"
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pseudos "78_Pt_r.oncvpsp.psp8"
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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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#%% t07.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 = 4
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#%% [extra_info]
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#%% authors = D.R. Hamann
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#%% keywords = psp8, SOC
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#%% description =
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#%% Test of the extension of the pspcod=8 input format to include
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#%% spin-orbit coupling with multiple non-local projectors. The
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#%% band structure of fcc Pt is computed at Gamma, X, and L.
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#%% The pseudopotential used in the test is generated by the open-source
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#%% ONCVPSP code, which is available at www.mat-simresearch.com, and
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#%% described in D. R. Hamann, Phys. Rev. B 88, 085177 (2013).
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#%% The relativistic extension is documented in the code package.
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#%% The Pt 5s and 5p semi-cores are treated as valence, and the band
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#%% structure is well-converged at the ecut used in the test (20 Ha).
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#%% A complete description of the input format is avaiable in
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#%% doc/psp_infos/psp8_info.txt.
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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