mirror of https://github.com/abinit/abinit.git
56 lines
1.3 KiB
Plaintext
56 lines
1.3 KiB
Plaintext
# copper atom in a box. Test norm conserving oncvpsp pseudopotential with meta GGA R2SCAN01
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iscf 17
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ecut 40
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ngkpt 1 1 1
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shiftk 0 0 0
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rprim
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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acell 3*15
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xred 0.5 0.5 0.5
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natom 1
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ntypat 1
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typat 1
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znucl 29
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tsmear 0.0001
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occopt 7
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nband 20
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diemac 4
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diemix 0.1
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nstep 30
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toldfe 1.e-10
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#ixc 11 # PBE
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ixc -645642 # R2SCAN01 meta GGA
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usekden 1
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nc_xccc_gspace 0 # calculates model core contribution in real space. Cleaner
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#nc_xccc_gspace 1# calculates model core contribution in recip space. lots of noise ~ 1.e-5 density
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pp_dirpath "$ABI_PSPDIR"
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pseudos "29_Cu_m.upf"
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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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#%% t95.abo, tolnlines = 0, tolabs = 0.0, tolrel = 1.0 , fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = metaGGA
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#%% description =
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#%% Copper atom isolated in a box, mGGA Norm conserving
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#%% Tests the reading of the upf2 potential, and inputs related to the model core kinetic energy density, then their usage.
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#%% nc_xccc_gspace 0 calculates model core contribution in real space, and is much cleaner (0 kinE and density outside NLCC radius)
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#%% Density (+kinE) mixing works much better than potential mixing: in the vacuum the mGGA potential is very sensitive
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#%% topics = xc
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#%%<END TEST_INFO>
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