mirror of https://github.com/abinit/abinit.git
75 lines
1.8 KiB
Plaintext
75 lines
1.8 KiB
Plaintext
# ================================================================
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# Fe bcc structure (ferromagnetic metal)
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#
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# Test for Abinit: PAW spin-polarized + GGA
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# Shape function for compensation charge Bessel
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# analytical and numerical
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# Low cut-off for test
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# ================================================================
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# Datasets
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ndtset 2
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typat1 1 ! PAW dataset with analytical shape function
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typat2 2 ! PAW dataset with numerical shape function
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ntypat 2
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# Unit cell
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acell 3*5.42
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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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natom 1
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xred 0.0 0.0 0.0
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znucl 2*26
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nband 14
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nsppol 2
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spinat 0. 0. 4.
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# K-points and symmmetries
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kptopt 1
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ngkpt 6 6 6
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nshiftk 1
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shiftk 0.5 0.5 0.5
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occopt 7
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tsmear 0.008
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# Self-consistent cycle
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toldfe 1.0d-10
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nstep 30
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# Basis sets
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ecut 8.
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pawecutdg 10.
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# Miscelaneous
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prtwf1 1 getwfk2 1
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prtwf2 0
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prtden 0
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prteig 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw, 26fe.num.paw"
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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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#%% t08.abo, tolnlines = 40, tolabs = 1.010e-05, tolrel = 7.322e-02, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 14
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW
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#%% description =
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#%% Fe in BCC structure. Low cut-offs and few k-points.
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#%% This test is done within GGA and (ferro-)magnetism in PAW formalism.
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#%% The same job is done twice with two differents PAW datasets.
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#%% First PAW dataset is Fe with a "Bessel" compensation charge
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#%% shape function expressed analytically.
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#%% SecondPAW dataset is Fe with a "Bessel" compensation charge
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#%% shape function expressed numerically.
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#%% topics = PAW
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#%%<END TEST_INFO>
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