mirror of https://github.com/abinit/abinit.git
78 lines
1.4 KiB
Plaintext
78 lines
1.4 KiB
Plaintext
#One Al atom in a big box
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#For further analysis of the WFs, using cut3d
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ndtset 3
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kptopt 0
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nband1 4
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prtden1 1
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toldfe1 1.0d-10
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nkpt1 1
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kpt1 0 0 0
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wtk1 1
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iscf2 -2
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nband2 10
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getden2 1
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tolwfr2 1.0d-16
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nkpt2 3
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istwfk2 1 1 1 # Here, impose the usual simplest storage mode
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kpt2 0 0 0
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0.5 0.0 0.0
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0.5 0.5 0.5
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getwfk3 -1
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iscf3 -2
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nband3 10
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getden3 1
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tolwfr3 1.0d-16
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nkpt3 3
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kpt3 0 0 0
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0.5 0.0 0.0
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0.5 0.5 0.5
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############################################
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acell 14.000 14.001 14.002 ! The symmetry is slightly broken
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! for better portability
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occopt 7
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tsmear 0.001
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#Definition of the atoms
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natom 1
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typat 1
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xred
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0.20 0.30 0.40
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ecut 3.0
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#Definition of the SCF procedure
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ixc 7
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nstep 40 # Maximal number of SCF cycles
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diemix 0.5
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ntypat 1
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t65.abi, t66.abi, t67.abi
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#%% [files]
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#%% files_to_test =
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#%% t65.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% One aluminum atom in a big box. For further analysis by cut3d in the next tests.
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#%%<END TEST_INFO>
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