mirror of https://github.com/abinit/abinit.git
66 lines
1.4 KiB
Plaintext
66 lines
1.4 KiB
Plaintext
# Fe atom in a big box
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# Perform the computation of the Gamma dynamical matrix.
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ndtset 2
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#Dataset 1 : SCF
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tolvrs1 1.0d-13
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nstep1 30
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#Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs)
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getwfk2 1
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nqpt2 1
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qpt2 0.0 0.0 0.0
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rfphon2 1
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tolvrs2 1.0d-10
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nstep2 18
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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ecut 22
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acell 3*6.50
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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ixc 1
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kptopt 0
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natom 1
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nband 10
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nsppol 2
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spinat 0.0 0.0 4.0
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ntypat 1
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occopt 4
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nkpt 1
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kpt 0.0 0.0 0.0
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wtk 1.0
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typat 1
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xred 0.0 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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#%% t15.abo, tolnlines = 0, tolabs = 1.000e-10, tolrel = 1.000e-10, fld_options = -easy
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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 = NC, DFPT
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#%% description =
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#%% Fe FCC, spin-polarized (ferro), with only the Gamma point.
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#%% Test spin-polarized GS and RF calculation, at varying occupation
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#%% number (occopt=4). Check acoustic sum rule.
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#%%<END TEST_INFO>
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