mirror of https://github.com/abinit/abinit.git
70 lines
1.6 KiB
Plaintext
70 lines
1.6 KiB
Plaintext
# In this input file, the location of the information on this or that line
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# is not important : a keyword is located by the parser, and the related
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# information should follow.
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# The "#" symbol indicate the beginning of a comment : the remaining
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# of the line will be skipped.
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# Fe normal bcc structure for test of a ferromagnetic calculation
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# The first dataset is without magnetization for comparison
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ndtset 2
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# Magnetism: spin related quantities (only second dataset)
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spinat2 0.0 0.0 4.0
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nsppol2 2
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# cutoff, k-points:
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ecut 18.0
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.5 0.5 0.5
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# SCF:
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nstep 50
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tolvrs 1.0d-10
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# Crystal cell definition:
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natom 1
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ntypat 1
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znucl 26
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typat 1
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xred 0.0 0.0 0.0
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acell 3*5.42
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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# Electron occupation:
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occopt 3
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nband 10
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tsmear 0.01
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# printing:
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prtdos 1
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prtden 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_1.abo, tolnlines= 1, tolabs= 1.010e-09, tolrel= 2.000e-06
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#%% [paral_info]
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#%% max_nprocs = 2
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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 normal bcc structure for test of a ferromagnetic calculation
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#%% The first dataset is without magnetization for comparison
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#%%<END TEST_INFO>
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