mirror of https://github.com/abinit/abinit.git
90 lines
1.7 KiB
Plaintext
90 lines
1.7 KiB
Plaintext
# Added by runtests.py
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output_file = "tspin_3.abo"
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indata_prefix = "tspin_3i"
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outdata_prefix = "tspin_3o"
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tmpdata_prefix = "tspin_3t"
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# end runtests.py section
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# Fe fcc structure with two atoms per unit cell for test of antiferromagnetic
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# This is the simplest fcc structure compatible with a X point spiral
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ecut 25.0
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# SCF:
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nstep 70
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tolwfr 1.0d-7
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# Multidataset:
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ndtset 3
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ngkpt1 4 4 2
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prtdos1 1
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ngkpt2 3 3 2
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iscf2 -3
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getden2 1
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prtdos2 3
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natsph2 1
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iatsph2 1
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ratsph2 2.4
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ngkpt3 3 3 2
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getden3 1
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iscf3 -3
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prtdos3 3
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natsph3 1
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iatsph3 2
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ratsph3 2.4
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# Crystal cell definition:
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natom 2
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ntypat 1
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znucl 26
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typat 1 1
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xred 0.0 0.0 0.0
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0.5 0.0 0.5
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acell 3*6.60
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rprim 0.5 -0.5 0.0
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0.5 0.5 0.0
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0.0 0.0 1.0
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# Magnetism:
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nsppol 2
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spinat 0.0 0.0 4.0
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0.0 0.0 -4.0
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# Electron occupation:
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nband 20
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occopt 3
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tsmear 0.001
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# Printing:
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prtden 1
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prtkpt 1
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# Pseudo:
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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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##############################################################
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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 =
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#%% tspin_3.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC
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#%% description =
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#%% Fe fcc structure with two atoms per unit cell for test of antiferromagnetic
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#%% This is the simplest fcc structure compatible with a X point spiral
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#%% topics = ElecDOS, AtomCentered
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#%%<END TEST_INFO>
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