mirror of https://github.com/abinit/abinit.git
73 lines
1.7 KiB
Plaintext
73 lines
1.7 KiB
Plaintext
# Oxygen molecule, treated like a metal, but with nsppol=2, for testing purposes
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ndtset 3
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#Dataset 1. Use atomic units and usual input variables
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xcart1 0.0 0.0 1.0393493737
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0.0 0.0 -1.0393493737 Bohr
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acell1 7 7 9 Bohr
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toldfe1 1.d-7 Hartree
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nsppol1 2
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ixc1 7
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#Dataset 2. Use other units or input variables
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xcart2 0.0 0.0 0.55
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0.0 0.0 -0.55 Angstrom
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acell2 2*3.704240458 4.7625948747 Angstrom
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toldfe2 27.2113834d-7 eV
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nsppol2 2
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ixc2 7
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#Dataset 3. Still other units or input variables
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xcart3 0.0 0.0 0.55
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0.0 0.0 -0.55 Angstrom
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acell3 2*3.704240458 4.7625948747 Angstrom
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toldfe3 2d-7 Ry
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SpinPolarized3 T ! This is a SIESTA input variable
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xcname3 "PW92"
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#Common data
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diemac 1.0d0
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diemix 1/3
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ecut 14
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 8
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nkpt 1
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nstep 5
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nsym 1
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ntypat 1
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occopt 4
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rprim 1 0 0 0 1 0 0 0 1
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spinat 0.0 0.0 1.0
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0.0 0.0 1.0
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toldfe 1.d-7
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typat 1 1
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wtk 1
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znucl 8.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.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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#%% t53.abo, tolnlines = 2, tolabs = 2.0e-10, tolrel = 2.0e-9
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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 =
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#%% description =
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#%% O2 molecule, treated like a metal (there is a degeneracy at the
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#%% Fermi level), occopt=4 and tsmear=0.04 , with nsppol=2 .
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#%% Use spinat to polarize the molecule at start.
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#%% Same as test v1 #8, except use different energy and length units.
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#%% Test the use of dimensional and logical input
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#%% variables.
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#%%<END TEST_INFO>
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