mirror of https://github.com/abinit/abinit.git
78 lines
1.5 KiB
Plaintext
78 lines
1.5 KiB
Plaintext
#H in a box.
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#Tests:
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# wvl_bigdft_comp = 0
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#
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ndtset 2
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#for the moment only one-dataset calculations work
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iscf1 17 # Density mixing
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iscf2 7 # Potential mixing (not yet working?)
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#Variables for Wavelets
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usewvl 1
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#Wavelets basis set:
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wvl_hgrid 0.4
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wvl_frmult 2.0
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wvl_crmult 3.0 #Rise it to converge
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nsym 1
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nscforder 14
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wvl_nprccg 5
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#
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wvl_bigdft_comp 0 #Follow the ABINIT path
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#Gamma point
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nkpt 1
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kpt 0.0 0.0 0.0
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istwfk 1 #This is mandatory for WVLs
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# Self-consistent run to get the density
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#The next variables are too low (only for testing purposes):
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tolvrs 1.00d-10 #
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nnsclo 4 #NSCF cycles at each step (~ 15 is usually required)
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nstep 20 #
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amu 1.00
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nband 1
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ixc 1
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icoulomb 1 #isolated system
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# H in a box
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acell 3*17.400000
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rprim 1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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natom 1
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xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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ntypat 1
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typat 1
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znucl 1.00
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#Minimal test: do not print WFK files etc..
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#optforces 0
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optstress 0
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kptopt 0
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prtden 0
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prtwf 0
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prteig 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "1h.atompaw.wvl"
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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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#%% t31.abo, tolnlines = 22, tolabs = 6.000e-2, tolrel = 0.15
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = T. Rangel
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#%% keywords = PAW
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#%% description = H in a box (PAW). PAW projectors are fitted to Gaussians.
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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