mirror of https://github.com/abinit/abinit.git
69 lines
2.0 KiB
Plaintext
69 lines
2.0 KiB
Plaintext
# Crystalline cfc Gold : computation of the total energy
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# Slabs + vacuum (50 / 50 )
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ndtset 1
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nstep 7
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#mixing parameters
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iscf 2 # Simple mixing to test preconditioner
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diemix 0.3
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iprcel 75
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diemac 100
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## system dependant information
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acell 3*4.0782 angstroms
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ecut 3.0
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znucl 79
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ngkpt 2 2 1
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nshiftk 2
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shiftk 0.5 0.0 0.0
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0.0 0.5 0.0
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rprim 0.500000000000000 -0.500000000000000 0.00000000000000
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0.500000000000000 0.500000000000000 0.00000000000000
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0.00000000000000 0.00000000000000 8.00000000000000
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natom 8
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nband 6
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typat 8*1
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xred
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0.00000000000000 0.00000000000000 1.249999996844053E-007 # Intentional lowering of symmetry group, to allow charge sloshing to develop
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0.500000000000000 0.500000000000000 6.250012499999968E-002
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0.00000000000000 0.00000000000000 0.125000000000000
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0.500000000000000 0.500000000000000 0.187500000000000
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0.00000000000000 0.00000000000000 0.250000000000000
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0.500000000000000 0.500000000000000 0.312500000000000
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0.00000000000000 0.00000000000000 0.375000000000000
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0.500000000000000 0.500000000000000 0.43750000000000
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tolsym 1.0e-8 # In order to enforce the lowering of symmetry due to the above displacements of atoms, need to change tolsym
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ntypat 1
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occopt 4
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tsmear 0.005
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toldfe 1.0d-11
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/79au.1.hgh"
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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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#%% t73.abo, tolnlines = 25, tolabs = 4.0e-06, tolrel = 2.0e-05, 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 = PM. Anglade
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#%% keywords =
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#%% description =
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#%% Simple test for rsprc preconditionner (not already effective)
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#%% simple scf calculation
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#%% following part of the code are tested:
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#%% 04rsprc/prcrscgres.F90
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#%% 01cg/*
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#%%<END TEST_INFO>
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