mirror of https://github.com/abinit/abinit.git
63 lines
1.5 KiB
Plaintext
63 lines
1.5 KiB
Plaintext
#test silicon crystal
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ndtset 4
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#First dataset : SC run with LDA and effmass_free=1.00
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ixc1 32
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#Second dataset : SC run with mGGA fake1 (alpha=1-1/effmass_free) effmass=1.01
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ixc2 33
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#Third dataset : (same as dataset 1 but with spin)
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ixc3 32
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nsppol3 2
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nspden3 2 spinmagntarget3 0.0d0
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#Fourth dataset : (same as dataset 2 but with spin)
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ixc4 33
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nsppol4 2
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nspden4 2 spinmagntarget4 0.0d0
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#Common data
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acell 3*10.26
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amu 28.086
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ecut 25.00
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kptopt 0
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nkpt 2
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kpt 0.25000 0.25000 0.25000
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0.25000 0.50000 0.50000
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wtk 0.25 0.75
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natom 2 nband 4
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nstep 8
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ntypat 1
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occopt 1
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prtden 0
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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typat 1 1 tolwfr 1.e-28
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znucl 14
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usekden 1
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#prtkden 1
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Hamann_mod"
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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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#%% t32.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% Test the mGGA implementation. Silicon bulk. Two datasets are run.
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#%% One with a fake native mGGA (fake2, i.e. ixc 32) involving laplacian of the density.
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#%% One with a fake native mGGA (fake3, i.e. ixc 33) involving gradient of the density.
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#%% Both calculation should give the same total and exchange-correlation energies.
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#%% (Two other datasets are also run for spin polarized case)
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#%%<END TEST_INFO>
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