mirror of https://github.com/abinit/abinit.git
70 lines
1.5 KiB
Plaintext
70 lines
1.5 KiB
Plaintext
# ================================================================
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# Fe hcp structure - non-magnetic
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#
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# Test for Abinit: PAW
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# Low cut-off for test; too few k-points
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# ================================================================
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# Datasets
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ndtset 2
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#mkmem1 0 ! 1st dataset with mkmem=0 (no k-point in memory)
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# ! 2nd dataset with default mkmem (all k-points in memory)
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prtwf1 1
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getwfk2 -1
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# Unit cell
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acell 2*4.62 7.52
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rprim sqrt(0.75) 0.5 0.0
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-sqrt(0.75) 0.5 0.0
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0.0 0.0 1.0
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ntypat 1
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natom 2
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typat 2*1
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xred 1/3 2/3 1/4
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2/3 1/3 3/4
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znucl 26
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nband 20
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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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chksymbreak 0
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occopt 7
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tsmear 0.01
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# Self-consistent cycle
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tolvrs 1.0d-7
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nstep 15
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# Basis sets
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ecut 6.
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pawecutdg 10.
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# Miscelaneous
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prtwf 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"
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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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#%% t09.abo, tolnlines = 3, tolabs = 1.010e-06, tolrel = 1.100e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 12
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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 HCP structure. Low cut-offs and few k-points.
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#%% This test is done within GGA and no magnetism in PAW formalism.
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#%% The same job is done twice with two differents values of mkmem.
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#%%<END TEST_INFO>
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