mirror of https://github.com/abinit/abinit.git
67 lines
1.6 KiB
Plaintext
67 lines
1.6 KiB
Plaintext
# Test the HGH pseudo-potentials using a molecule with Ga : the gallaborane.
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nstep 20
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acell 3*10
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ecut 10
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kptopt 0
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kpt 0 0 0
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istwfk 1
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natom 8
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nband 6
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nkpt 1
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nsym 1
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ntypat 3
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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toldfe 1.0d-6
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typat 1 2 3 3 3 3 3 3
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xcart
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0 0 0
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2.192 0 0
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1.437623199004281621 1.044494393323724765 0
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1.437623199004281621 -1.044494393323724765 0
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-0.6546356874363436925 0 1.40387076211977058
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-0.6546356874363436925 0 -1.40387076211977058
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2.788500000000000132 0 1.033168306714835246
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2.788500000000000132 0 -1.033168306714835246
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znucl 31 5 1
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usewvl 1
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iscf 0
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optstress 0
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optforces 0
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wvl_hgrid 0.5
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icoulomb 1
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nscforder 14
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wvl_nprccg 5
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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# Avoid print densities, wavefunctions and eigenvalues
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prteig 0
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prtden 0
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prtwf 0
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "31ga.3.hgh, 5b.3.hgh, 1h.1.hgh"
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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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#%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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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 =
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#%% 5. Galaborane molecule to test the HGH pseudo-potentials.
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#%% WARNING : BigDFT try to read an additional line giving rcutoff and rloc, present in some pseudopotentials.
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#%% If such a line exist after the value defined by lmax, but does NOT contain proper rcutoff and rloc (e.g. 0.0), BigDFT might fail by hanging
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#%% or SEGFAULT, without giving proper error message. This is difficult to debug.
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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