mirror of https://github.com/abinit/abinit.git
89 lines
1.9 KiB
Plaintext
89 lines
1.9 KiB
Plaintext
# Test the diagonalisation scheme with wavelets.
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#Definition of the SCF procedure
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nstep 2 # unrealistic value, only used for tests
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nnsclo 4 # Not too bad value, raise it to 10 maximum.
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tolwfr 1.0d-6 # Tolerence on gradient norm, physical value
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nwfshist 0 # Wavefunction SD
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iscf 17 # Pulay mixing on density.
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# Force symetries
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nsym 1
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symrel 1 0 0 0 1 0 0 0 1
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#Definition of the unit cell
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acell 25 25 25
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rprim
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1. 0. 0.
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0. 1. 0.
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0. 0. 1.
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# Bands and occupation
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tsmear 1e-3
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diemix 0.95
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strprecon 2
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nband 11
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occopt 3 #Fermi-Dirac distribution
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# WVL
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usewvl 1
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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wvl_hgrid 0.45
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wvl_crmult 5
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wvl_frmult 9
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wvl_nprccg 6
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icoulomb 1 # Free boundary conditions
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optforces 0 # Don't compute the forces inside the SCF loop
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optstress 0 # Don't compute stress (required for wavelets)
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#Definition of the k-point grid
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0. 0. 0.
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istwfk 1
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#Definition of the atom types
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ntypat 2
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znucl 22 11
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#Definition of the atoms
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natom 2
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typat 1 2
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#Geometric positions
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xcart
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-3.53352226917663159E-01 0.0 0.0
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4.35335222691766521E+00 0.0 0.0
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#Exchange-correlation functional
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ixc 11 # PBE
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#Definition of the planewave basis set
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ecut 5
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# Input/output
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prtden 0 # Don't print the density
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prtwf 0 # Don't output the wave-functions
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pp_dirpath "$ABI_PSPDIR"
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pseudos "22ti.12.khgh, PseudosHGH_pwteter/11na.1.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_mpich
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#%% [files]
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#%% files_to_test =
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#%% t14.abo, tolnlines = 2, tolabs = 1.0e-4, tolrel = 1.0e-4
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#%% extra_inputs = t14i_OCCUP
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Caliste
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#%% keywords =
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#%% description = Hypothetical NaTi molecule. Test the diagonalisation scheme with wavelets
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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