mirror of https://github.com/abinit/abinit.git
58 lines
1.4 KiB
Plaintext
58 lines
1.4 KiB
Plaintext
#GaAs crystal : ground-state with few bands,
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ndtset 2
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#First dataset : SC run with kpoints in the IBZ
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# dataset 2. Use wfk_task wannier for the wannierization
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optdriver2 8
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wfk_task2 "wannier"
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getwfk2 -1 # Read WKF in the IBZ from first dataset.
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prtwant2 2
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w90iniprj2 2
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# Note that the kptopt should be the same as in the dataset1.
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# It will automatically use symmetry to generate the fullBZ kpt with kptopt 3, and istwfk 1.
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# common dataset.
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nband 8
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nstep 30
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useylm 1
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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
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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 20.00 ! 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 "PseudosTM_pwteter/31ga.pspnc, PseudosTM_pwteter/33as.pspnc"
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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 = tw90_7.abo, tolnlines= 15, tolabs= 1.5e-04, tolrel= 1.00e-01
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#%% extra_inputs=tw90_7o_DS2_w90.win
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#%% [shell]
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% description =
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#%% Gallium Arsenide, zinc-blende. 8 bands. prtwant=2
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#%% Should still be completed by the call to wannier90, and subsequent fldiff use...
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#%% example for post-processing mode of ABINIT-Wannier90 with wfk_task
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#%% topics = Wannier
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#%%<END TEST_INFO>
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