mirror of https://github.com/abinit/abinit.git
63 lines
1.4 KiB
Plaintext
63 lines
1.4 KiB
Plaintext
# Indium metal, body centered-tetragonal. This test is included to ensure that
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# the electric field gradient code properly reflects the symmetry.
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nucefg 2 # print all elements of EFG tensor
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quadmom 0.770 # In-115 electric quadrupole moment
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ecut 5 # should be 15 for a "real" calculation
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pawecutdg 6
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nstep 5 # set nstep small so test is fast and all platforms stop at the same place
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tolvrs 1.0D-12 # this level of convergence will not be reached in 5 steps
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#Definition of the elementary cell
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#*********************************
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acell 3.25094 3.25094 4.9474 angstrom
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spgroup 139
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brvltt -1
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xred 3*0
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#Definition of the atoms
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#***********************
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natom 1
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ntypat 1
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znucl 49
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typat 1
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kptopt 1
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kptrlatt 0 -5 -5
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-5 0 -5
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4 4 0
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occopt 3
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tsmear 0.000158 # Fermi-Dirac occupation at low temperature
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prteig 0
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prtden 0
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "in_ps.abinit.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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#%% t44.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 18
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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 gradient of indium metal, body-centered tetragonal, included to
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#%% check EFG symmetry in this case.
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#%% topics = EFG
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#%%<END TEST_INFO>
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