mirror of https://github.com/abinit/abinit.git
70 lines
1.1 KiB
Plaintext
70 lines
1.1 KiB
Plaintext
# Run bcc Fe for a fixed lattice constant with a constrained spin moment
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ndtset 1
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spinmagntarget 0.50
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getwfk -1
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nband 6
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# Spin-polarized calculation
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nsppol 2
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spinat 0.0 0.0 3.0
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ixc 11
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# Unit cell parameters
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acell 3*5.4235
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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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# Chemical cell type
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ntypat 1
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znucl 26.0
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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# Stop before convergence, for speed
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nstep 15
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toldfe 1.0d-8
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# PW cutoff
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ecut 18.0
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# Fermi-Dirac occupation numbers
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occopt 3
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tsmear 0.0073
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# Automatic generation of k-points
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kptopt 1
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ngkpt 4 4 4
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nshiftk 2
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shiftk
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0.25 0.25 0.25
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-0.25 -0.25 -0.25
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diemac 1.0
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diemix 0.5
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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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#%% t51.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 16
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Fe BCC crystal.
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#%% Constraint the magnetic moment, using the input variable spinmagntarget.
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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