mirror of https://github.com/abinit/abinit.git
62 lines
1.3 KiB
Plaintext
62 lines
1.3 KiB
Plaintext
#GaAs crystal : ground-state with few bands,
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#First dataset : SC run with kpoints in the IBZ
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nband 26
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nstep 30
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irdwfk 0
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prtwant 2
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w90iniprj 2
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useylm 1
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# prtdos 3
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#Data common to all datasets
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kptopt 0
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# kptopt 2
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# ngkpt 2 2 2 ! This is much too low : should be at least 24x24x24
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kpt 0.00000 0.00000 0.00000 ! K-points list
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0.00000 0.00000 0.50000
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0.00000 0.50000 0.00000
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0.00000 0.50000 0.50000
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0.50000 0.00000 0.00000
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0.50000 0.00000 0.50000
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0.50000 0.50000 0.00000
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0.50000 0.50000 0.50000
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nkpt 8
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istwfk 8*1
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acell 3*10.60
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amu 69.72 74.9216
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diemac 10.0
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ecut 10.00 ! This is also too low
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pawecutdg 20.0
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# pawecutdg 40.00 ! This is also too low
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ixc 1
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natom 2
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ntypat 2
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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typat 1 2 tolwfr 1.e-10
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31Ga_LDA_abinit, 33As_LDA_abinit"
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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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#%% t02.abo, tolnlines = 15, tolabs = 3.50e-02, tolrel = 9.50e-01
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#%% extra_inputs = t02o_w90.win
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW
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#%% description = The same as in 01 but using PAW.
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#%% topics = Wannier
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#%%<END TEST_INFO>
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