mirror of https://github.com/abinit/abinit.git
67 lines
1.5 KiB
Plaintext
67 lines
1.5 KiB
Plaintext
# N2 system.
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# Excited state computation, using LDA/TDLDA
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# Uses nsppol=2, although the molecule is not spin-polarized
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ndtset 2
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#DATASET 1 SCF
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nband1 5
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prtden1 1
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getden1 0
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getwfk1 0
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tolwfr1 1.0d-15
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#DATASET 2 TDDFT
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#Common to all except GS calculations
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nband2 12
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prtden2 0
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getden2 1
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getwfk2 1
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tolwfr2 1.0d-9
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iscf2 -1
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#Common
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acell 6 5 5.001 Angstrom
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boxcenter 3*0.0d0
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diemac 1.0d0 diemix 0.5d0
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ecut 25
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ixc 1
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nsppol 2 spinmagntarget 0.0d0
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kptopt 0
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natom 2
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nbdbuf 0
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nstep 25
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ntypat 1
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typat 1 1
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xcart -0.54885 0 0 0.54885 0 0 Angstrom ! Distance 1.0977 Angstrom
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znucl 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/7n.5.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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#%% t61.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% N2 molecule non-spin-polarized, but treated with nsppol=2, in a big box.
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#%% Similar to test 55 of tests/v3. There should be only
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#%% small numerical differences with respect to datasets 1 and 2 of this test,
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#%% due to the fact that the tetragonal symmetry was here slightly broken
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#%% for sake of portability of the automatic test.
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#%% Note however that the singlet and triplet states cannot be disentagled,
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#%% so one gets a big list of excitations, the merge of singlet and triplet
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#%% excitations.
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#%% topics = TDDFT
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#%%<END TEST_INFO>
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