mirror of https://github.com/abinit/abinit.git
69 lines
1.9 KiB
Plaintext
69 lines
1.9 KiB
Plaintext
# Test iron BCC metallic spin-polarized ferromagnetic collinear and non-collinear
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ndtset 5
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nsppol1 2 spinat1 0 0 4 nband1 12
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nspinor2 2 nspden2 4 spinat2 0 0 4 nband2 24
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nspinor3 2 nspden3 4 spinat3 4 0 0 nband3 24
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nspinor4 2 nspden4 4 spinat4 0 4 0 nband4 24
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nspinor5 2 nspden5 4 spinat5 sqrt(8.0) sqrt(8.0) 0 nband5 24
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usexcnhat 1
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prtvol 11
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#
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kptopt 3 # kptopt 4 # Should work as well, but the stress seem not sufficiently close for the different datasets
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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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#pawxcdev 0
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#pawntheta 20
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#pawnphi 40
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occopt 7
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nstep 12
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tolwfr 1.0d-12
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#Definition of the k-point grid
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ngkpt 2 2 2 # Much too coarse. Only for testing purposes.
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#Definition of the atoms
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natom 1
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typat 1 # This atom is of type 1, that is, Fe
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xred # This keyword indicate that the location of the atoms
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0.0 0.0 0.0 # will follow, one triplet of number for each atom
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# Triplet giving the REDUCED coordinate of atom 1.
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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*4.8
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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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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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#%% t14.abo, tolnlines = 94, tolabs = 2.0e-3, tolrel = 6.0e-2, fld_options= -easy;
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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.
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#%% Test collinear treatment as well as non-collinear, with different starting spinat
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#%% See test v9#41 for DFPT, with the same PAW atomic data, however defaulting to usexcnhat=0.
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#%% topics = PAW
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#%%<END TEST_INFO>
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