mirror of https://github.com/abinit/abinit.git
88 lines
1.9 KiB
Plaintext
88 lines
1.9 KiB
Plaintext
# CO molecule
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#Definition of the SCF procedure
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nstep 4 # unrealistic value, only used for tests
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tolwfr 1.0d-4 # Tolerence on gradient norm, physical value
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nwfshist 8 # Wavefunction DIIS
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iscf 0 # Mixing value for wavelets
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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 20 20
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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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natom 2
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nband 5
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# WVL
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usewvl 1
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wvl_hgrid 0.7 # Very high value, unphysical.
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wvl_crmult 4.5
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wvl_frmult 8.
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wvl_nprccg 15
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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icoulomb 1 # Use Poisson solver
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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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nscforder 14 # order of wavelet for Poisson solver
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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 6 8
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#Definition of the atoms
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typat 1 2
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#Geometric positions
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xcart
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4. 2.5 2.5
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6. 2.5 2.5
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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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 1 # Output the wave-functions
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irdwfk 1 # Restart from wavefunctions
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iomode 3 # ETSF IO access
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/06c.pspgth, PseudosGTH_pwteter/08o.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t16.in, t17.in
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#%% need_cpp_vars = HAVE_ETSF_IO
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#%% input_prefix = t16o
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#%% [files]
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#%% files_to_test = t17.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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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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#%% description =
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#%% CO molecule to test the ETSF restart on wavefunctions, without wavefunction
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#%% reformating (same parameters, still need compilation with --enable-bigdft).
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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