mirror of https://github.com/abinit/abinit.git
61 lines
1.9 KiB
Plaintext
61 lines
1.9 KiB
Plaintext
# Test iron BCC metallic spin-polarized ferromagnetic collinear and non-collinear
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# Conventional cell, test forces
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ndtset 7
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nsppol1 2 spinat1 0 0 1 0 0 1 nband1 24
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nsppol2 2 spinat2 0 0 1 0 0 1 nband2 24 getwfk2 -1
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nspinor3 2 nspden3 4 spinat3 0 0 1 0 0 1 nband3 48 # getwfk3 -1
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nspinor4 2 nspden4 4 spinat4 0 0 1 0 0 1 nband4 48 getwfk4 -1
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nspinor5 2 nspden5 4 spinat5 1 0 0 1 0 0 nband5 48
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nspinor6 2 nspden6 4 spinat6 0 1 0 0 1 0 nband6 48
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nspinor7 2 nspden7 4 spinat7 sqrt(0.5) sqrt(0.5) 0 sqrt(0.5) sqrt(0.5) 0 nband7 48
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#
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kptopt 4
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ecut 10.0
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pawecutdg 20.0
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pawspnorb 0 # This is for testing purposes only : one expect the collinear results to be exactly equal to the non-collinear results, so spin-orbit coupling must be suppressed
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occopt 7
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nstep 30
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tolvrs 1.0d-10
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#Definition of the k-point grid
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ngkpt 1 1 1 # Much too coarse. Only for testing purposes.
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#Definition of the atoms
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natom 2
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typat 2*1 # These atoms are of type 1, that is, Fe
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xred # This keyword indicate that the location of the atoms
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0.02 0.02 0.02 # will follow, one triplet of number for each atom
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0.48 0.48 0.48 # will follow, one triplet of number for each atom
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ntypat 1
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znucl 26
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#Definition of the unit cell
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acell 3*5.2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Fe.xml"
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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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#%% t93.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0e-0 , fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = PAW
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#%% description =
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#%% BCC iron, ferromagnetic, GGA, PAW. Conventional cell, frozen phonon along 1 1 1
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#%% Test collinear treatment as well as non-collinear, with different starting spinat
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#%% topics = PAW
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#%%<END TEST_INFO>
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