mirror of https://github.com/abinit/abinit.git
59 lines
1.5 KiB
Plaintext
59 lines
1.5 KiB
Plaintext
# FCC Fe (ferromagnetic for fun) with four atoms per cell
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# Distorted with a A1 phonon, so as to keep the symmetry ...
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# Only one k point in the IBZ
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# Test the parallelism over the spins
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#Definition of the unit cell
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acell 3*7.00
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#Definition of the atom types and pseudopotentials
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ntypat 1
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znucl 26.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Fe.psp8"
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#Definition of the atoms and atoms positions
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natom 4
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typat 4*1
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xred 0.01 0.01 0.01
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0.49 0.49 0.01
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0.49 0.01 0.49
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0.01 0.49 0.49
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 39
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ngkpt 2 2 2
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shiftk 0.5 0.5 0.5
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occopt 7
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nband 40
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nsppol 2
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spinat 0.0 0.0 3.0
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0.0 0.0 3.0
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0.0 0.0 3.0
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0.0 0.0 3.0
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#Parameters for the SCF procedure
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nstep 5
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tolvrs 1.0d-13
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nline 5
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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 = tbasepar_2.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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#%% description =
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#%% FCC Fe (ferromagnetic for fun) with four atoms per cell
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#%% Distorted with a A1 phonon, so as to keep the symmetry ...
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#%% Only one k point in the IBZ
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#%% Test the parallelism over the spins
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#%%<END TEST_INFO>
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