mirror of https://github.com/abinit/abinit.git
45 lines
991 B
Plaintext
45 lines
991 B
Plaintext
# ----------------------------------------------------------------------------------
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nstep 0
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ecut 10.0
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pawecutdg 15.0
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tolwfr 1.0d-15
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##### PHYSICAL PARAMETERS
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natom 5 ntypat 3 typat 1 2 3 3 3
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znucl 23.0 38.0 8.0
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# V Sr O*3
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xred 0.00 0.00 0.00 #vectors (X) of atom positions in REDuced coordinates
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0.50 0.50 0.50
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0.50 0.00 0.00
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0.00 0.50 0.00
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0.00 0.00 0.50
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acell 3*7.2605
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rprim 1.0 0.0 0.0 #Real space PRIMitive translations
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0.0 1.0 0.0
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0.0 0.0 1.0
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ngkpt 1 1 1
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supercell_latt 2 2 2
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prtebands 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "23v.paw, 38sr.paw, 8o.paw"
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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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#%% t94.abo, tolnlines= 0, tolabs= 1e-6, tolrel= 1e-12, fld_options = -medium
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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 = PAW, LDA
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#%% authors = F. Ricci
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#%% description = test supercell_latt construction
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#%%<END TEST_INFO>
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