mirror of https://github.com/abinit/abinit.git
70 lines
1.8 KiB
Plaintext
70 lines
1.8 KiB
Plaintext
# Nickel ferromagnetic fcc structure. ONCVPSP pseudo with valence density.
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ecut 25
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nband 12
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nsppol 2
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spinat 0. 0. 4.
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# Treat core charge in G-space (default for NC is real-space)
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nc_xccc_gspace 1
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# Write psps% data in netcdf format.
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prtpsps 1
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# Structural relaxation with densfor_pred
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ionmov 2
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optcell 2
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densfor_pred 6
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ecutsm 0.5
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dilatmx 1.02
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ntime 2
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# SCF cycle
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nstep 50
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tolvrs 1.0d-9
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# K-point sampling and smearing
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occopt 7
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tsmear 0.0075
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ngkpt 6 6 6
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nshiftk 4
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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# Crystalline structure.
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ntypat 1
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acell 3*3.52 angstrom
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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znucl 28
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Ni-psval-icmod3.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=t10.abo, tolnlines=5, tolabs=1.00e-3, tolrel=2.00e-2, fld_options=-easy
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, psp8
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#%% description =
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#%% Nickel ferromagnetic fcc structure with an ONCVPSP pseudo containing valence density.
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#%% We test several improvements that are available when the NC file contains the PS valence charge.
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#%% More specifically, we test the initialization of the density from atomic quantities (initro.F90),
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#%% the correction to the forces due to the residuals and the extrapolation of the density
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#%% for structural relaxations (well, xred is fixed by symmetry).
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#%% We also test the treatment of the core charge in G-space in the case of GS calculations
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#%% By default, abinit handles XCCC in real space, here we use nc_xccc_gspace==1 to treat it
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#%% in G-space using the same approach as the one used in PAW.
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#%% topics = GeoOpt
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#%%<END TEST_INFO>
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