mirror of https://github.com/abinit/abinit.git
80 lines
1.7 KiB
Plaintext
80 lines
1.7 KiB
Plaintext
#CO2 in a box.
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#Tests:
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#PAW implementation with wvl_bigdft_comp =0
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#
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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_frmult 1.0 #Use at least 8
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wvl_crmult 3.0 #Too low, only for testing purposes
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wvl_hgrid 0.4 #To low as well
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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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nstep 20
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iscf 12
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# Self-consistent run to get the density
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tolvrs 1.00d-08
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#semiconducting case:
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nband 8 #important give only occupied bands
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occopt 1
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ixc 1
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icoulomb 1 #isolated system
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# CO2 in a box
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acell 1.6500000000E+01 1.5500000000E+01 1.5500000000E+01 Bohr
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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 3
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xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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3.6714652642E-01 5.0000000000E-01 5.0000000000E-01
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6.3285347358E-01 5.0000000000E-01 5.0000000000E-01
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ntypat 2
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typat 1 2 2
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znucl 6.00 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 = C.atompaw.wvl,O.atompaw.wvl
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#%% files_to_test = t34.out, tolnlines = 0, tolabs = 5.0e-10, tolrel = 2.0e-10
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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 = CO2 in a box (PAW). ABINIT routines are used (wvl_bigdft_comp=0)
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#%% Test: DIIS mixing.
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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