mirror of https://github.com/abinit/abinit.git
66 lines
1.7 KiB
Plaintext
66 lines
1.7 KiB
Plaintext
# Pt (fcc):
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# GS calculation with spin-orbit pseudopotentials.
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ndtset 2
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nspinor1 2
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spnorbscl1 0.99999999 # This is just to test this variable with NC pseudos
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# This is almost equivalent to the default behaviour.
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nspinor2 1
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nsppol2 2
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prtdos1 5 # Spin-resolved DOS.
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prtdos2 4 # DOS with gaussian method. FIXME: This part is buggy
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# Dataset 1: self-consistent ground state calculation
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kptopt 1
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nband 30
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ngkpt 4 4 4
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nshiftk 4
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shiftk 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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ecut 20.0
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tolvrs 1.0d-10
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occopt 3
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tsmear 0.01
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# common input data
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acell 3*7.41
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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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natom 1
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ntypat 1
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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 "Pt-sp_r.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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#%% t17.abo, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00;
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#%% t17o_DS1_DOS , tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options=-ridiculous;
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#####%% t17o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options=-ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Giantomassi
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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 and pseudized valence charge density
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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.
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#%% A complete description of the input format is avaiable in doc/psp_infos/psp8_info.txt.
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#%% topics = ElecDOS
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#%%<END TEST_INFO>
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