mirror of https://github.com/abinit/abinit.git
67 lines
1.1 KiB
Plaintext
67 lines
1.1 KiB
Plaintext
# ICl molecule in a big box
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# compute electric field gradient (1) without and (2) with spin orbit coupling
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ndtset 2
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pawspnorb1 0
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pawspnorb2 1
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nucefg 2
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quadmom -0.696 -0.08165
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# these ecuts are far too small to give converged results
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ecut 5
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pawecutdg 6
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# very tight tolerance coupled with small nstep to ensure portability
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toldfe 1.0D-16
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nstep 10
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kptopt 0
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nkpt 1
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kpt 3*0.0
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#Definition of the elementary cell
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#*********************************
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natom 2
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ntypat 2
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znucl 53 17
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typat 1 2
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acell 3*20.0
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xcart 0.0000 0.0000 0.0000
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0.0 0.0 4.38605
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prtwf 0
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prteig 0
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prtden 0
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diemac 2.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "I.GGA-PBE-paw.abinit, Cl.GGA-PBE-paw.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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#%% t49.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description =
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#%% Electric field gradients in ICl molecule, with and without spin orbit coupling.
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#%% topics = EFG
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#%%<END TEST_INFO>
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