mirror of https://github.com/abinit/abinit.git
100 lines
2.5 KiB
Plaintext
100 lines
2.5 KiB
Plaintext
# Solid Argon in fcc structure, experimental lattice parameter
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ndtset 3
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#Second dataset, mGGA calculation
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getwfk2 -1
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ixc2 -12208
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usekden2 1
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prtkden2 1
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#Third dataset, non-SCF mGGA calculation
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getden3 -1
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ixc3 -12208
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usekden3 1
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kptopt3 0
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kpt3 0 0 0
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iscf3 -2
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acell 3*9.9323
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ntypat 1
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typat *1
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znucl 18.0
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ecut 20
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enunit 2
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# wavefunction calculation
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nstep 9
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tolwfr 1.0d-16
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kptopt 1
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shiftk 0.0 0.0 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Default test
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 1
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xred 0.000 0.000 0.000
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nband 8
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ngkpt 2 2 2
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nshiftk 4
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# Use the following input variable to test the convergence up to 16 atoms in a row.
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#chkprim 0
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#chksymbreak 0
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#rprim .5 -.5 0 .5 .5 0 0 0 8
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#natom 16
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#xred 0 0 0.01
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# 1/2 1/2 1/16
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# 0 0 2/16
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# 1/2 1/2 3/16
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# 0 0 4/16
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# 1/2 1/2 5/16
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# 0 0 6/16
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# 1/2 1/2 7/16
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# 0 0 8/16
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# 1/2 1/2 9/16
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# 0 0 10/16
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# 1/2 1/2 11/16
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# 0 0 12/16
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# 1/2 1/2 13/16
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# 0 0 14/16
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# 1/2 1/2 15/16
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#nband 128
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#ngkpt 2 2 1
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#nshiftk 1
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#diemac 2 # Important to get a reasonable convergence, both in LDA and mGGA !
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pp_dirpath "$ABI_PSPDIR"
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pseudos "18ar.revpbe"
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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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#%% t19.abo, tolnlines = 8, tolabs = 1.1e-6, tolrel = 5.0e-4
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#%% [paral_info]
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#%% max_nprocs = 6
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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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#%% Argon solid, experimental lattice parameter.
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#%% Realistic parameters are used (ecut=20, ngkpt=2x2x2 shifted 4 times, but centered on Gamma).
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#%% Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson).
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#%% The LDA gap is observed at Gamma : 8.071 eV, is in reasonable agreement with the gap from the TB paper PRL 102, 226401 (2009),
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#%% where it is mentioned to be 8.16 eV.
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#%% The mGGa gap is 14.688 eV. The TB paper mentions 13.91 eV. The experimental value is 14.20 eV.
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#%% The reading of the kinetic energy density, to start a non-SCF calculation is not yet implemented,
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#%% as of ABINITv6.12.0 .
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#%% This test was used to examine the speed of the convergence in case of elongated cells, up to 16 atoms.
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#%% The mGGA convergence was found to be similar to the LDA convergence.
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#%% Also, test non-self-consistent mGGA calculation, with reading of the previously produced _DEN and _KDEN files.
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#%%<END TEST_INFO>
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