mirror of https://github.com/abinit/abinit.git
88 lines
1.8 KiB
Plaintext
88 lines
1.8 KiB
Plaintext
#O2 in a box.
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#Tests:
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#NC implementation with wvl_bigdft_comp =0
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#Test: density and potential mixing within the DIIS.
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#Test parallelism as well.
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#
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ndtset 2
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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_ngauss 1 10
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wvl_hgrid 0.4
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wvl_frmult 1.0
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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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#Variables to control convergency:
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iscf1 17 # Density mixing
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iscf2 7 # Potential mixing
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diemix 0.4
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nstep 20
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nnsclo 4
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# Self-consistent run to get the density
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tolvrs 1.00d-8
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amu 1.00
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#semiconducting case:
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nband 7 #important give only occupied bands
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occopt 0
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occ 2 2 2 2 2 1 1 #occupations must be given as well
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ixc 1
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icoulomb 1 #isolated system
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# O2 in a box
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acell 16.800000 14.400000 14.400000
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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 2
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xcart 7.5567156896E+00 8.7000000000E+00 8.7000000000E+00
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9.8432843104E+00 8.7000000000E+00 8.7000000000E+00
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ntypat 1
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typat 1 1
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znucl 8.00
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#Minimal test: do not print WFK files etc..
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chksymbreak 0
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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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% psp_files = PseudosGTH_pwteter/08o.pspgth
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#%% files_to_test = t33.out, tolnlines = 3, tolabs = 1.000e-6, tolrel = 1.000e-7
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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 = NC
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#%% description = O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0)
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#%% Test: DIIS, potential/density mixing
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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