mirror of https://github.com/abinit/abinit.git
57 lines
1.1 KiB
Plaintext
57 lines
1.1 KiB
Plaintext
#Oxygen atom
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ndtset 3
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#Try different functionals (with corresponding pseudopotential)
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#BLYP
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ixc1 -106131
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typat1 1
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#BP
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ixc2 -106132
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typat2 2
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#OLYP
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ixc3 -110131
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typat3 3
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#Common data
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ecut 18
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nband 6 nstep 6
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toldfe 1.d-8
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occopt 7 tsmear 0.02
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diemac 1.0d0 diemix 1.0/3.0
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prtdos 0 prtwf 0 enunit 2
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acell 3*10
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xred 0.00 0.00 0.00
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natom 1 ntypat 3
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znucl 3*8.
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kptopt 0
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nkpt 1 kptnrm 1 istwfk 1
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kpt 0 0 0 wtk 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "08o.6.blyp.hgh, 08o.6.bp.hgh, 08o.6.olyp.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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#%% t03.abo, tolnlines = 32, tolabs = 2.0e-1, tolrel = 7.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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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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#%% Isolated Oxygen atom
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#%% Test a few functionals for which HGH pseudopotentials are available (from M. Krack),
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#%% that are present also in the lib XC, but not in the native ABINIT set of functionals.
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#%%<END TEST_INFO>
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