mirror of https://github.com/abinit/abinit.git
75 lines
1.5 KiB
Plaintext
75 lines
1.5 KiB
Plaintext
# LiBH4 HP prim cell opt
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timopt -1
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ndtset 1
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# angles for new cif
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angdeg 90. 122.2604 90.
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acell 11.7044 19.2565 11.1585
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spgroup 15
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prtgeo 4
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natom 48
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brvltt -1
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.5 0.5 0.5
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ionmov 2
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optcell 3
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dilatmx 1.40
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chkdilatmx 0
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ecutsm 0.5
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getden 0
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getwfk 0
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toldff 1.0d-06
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#Other, common input variables
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ecut 2.
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intxc 1
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kptopt 1
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natrd 13
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nline 1
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nstep 1
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ntime 1
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# Opt. coord.
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# .cif for new file
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xred 0.12705 -0.12710 -1.49329
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0.12985 -0.40724 -1.00335
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0.00000 -0.56668 -1.25000
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0.00000 -0.01614 -1.25000
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-0.26954 -0.26867 -1.29767
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0.44713 -0.26208 -0.99113
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0.58911 0.12770 -0.55762
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0.15283 0.05493 -1.23206
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0.58831 -0.43082 -0.54757
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0.14809 -0.17868 -1.22147
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-0.33239 -0.26128 -1.14862
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-0.14142 -0.35700 -1.25805
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0.65523 0.00147 -0.74277
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ntypat 3
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typat 1 1 2 2 2 3 3 3 3 3 3 3 3
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znucl 3.0 5.0 1.0
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "3li.1.hgh, 5b.3.hgh, 1h.1.hgh"
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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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#%% t30.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% [extra_info]
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#%% authors = D. Klug
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#%% keywords =
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#%% description =
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#%% Hydrure of Lithium-Boron, in a face-centered monoclinic cell.
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#%% Test the recognition of the space group (C2/c (# 15)). Was lacking a case before Dec 2011.
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#%% topics = UnitCell, SmartSymm
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#%%<END TEST_INFO>
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