mirror of https://github.com/abinit/abinit.git
86 lines
1.8 KiB
Plaintext
86 lines
1.8 KiB
Plaintext
# Dimer of Fe atoms in a big box (SC), with non-collinear magnetism
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ndtset 5
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#First dataset : metallic occupations, five steps
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nstep1 5
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#Second dataset : fixed occupations
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occopt2 1
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# getwfk2 -1 # Seem not to work very well ...
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#Third dataset : another starting spinat
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spinat3 0.0 3.0 0.0
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0.0 3.0 0.0
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#Fourth dataset : still another starting spinat
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spinat4 sqrt(4.5) 0.0 -sqrt(4.5)
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sqrt(4.5) 0.0 -sqrt(4.5)
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#Fifth dataset : still another spinat
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spinat5 6*sqrt(3.0)
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#Default data
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occopt 7
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tsmear 0.002
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spinat 3.0 0.0 0.0
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3.0 0.0 0.0
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#Common data
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acell 10.0 6.0 6.0
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ecut 15 # Original value from GZ was 20
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enunit 2
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kptopt 0
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nkpt 1
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istwfk 1
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kpt 0.0 0.0 0.0
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ixc 1
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natom 2
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nband 20
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nspinor 2
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nspden 4 # Non-collinear magnetism
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nsym 1
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nline 5
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nstep 2
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#nstep 100
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diemac 2.0
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npulayit 12
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ntypat 1
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rprim
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1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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so_psp 0
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toldfe 1.0d-7
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typat 2*1
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xcart
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0.0 0.0 0.0
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3.74 0.0 0.0
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znucl 26.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/26fe.pspnc"
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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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#%% t47.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = G. Zerah
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#%% keywords =
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#%% description =
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#%% Fe2 dimer in a big box, treated with non-collinear magnetism.
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#%% First dataset is the metallic treatment, second dataset
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#%% is a fixed occupation number treatment. Dataset 3 to 5 start from
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#%% other initial magnetization direction
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#%% Only 5 or 2 steps. The run is not invariant
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#%% against changing the initial magnetization direction.
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#%% If the wavefunctions were completely optimized in the
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#%% first fixed potential, the run should be invariant ...
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#%%<END TEST_INFO>
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