mirror of https://github.com/abinit/abinit.git
77 lines
1.7 KiB
Plaintext
77 lines
1.7 KiB
Plaintext
# (HeH)+ system. acell much too small, ecut also. Excited state computation, using
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# ground-state potential Fermi-Amaldi (=xOEP for 2 electron systems),
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# and xOEP kernel (ixc=20). Focuses on the analysis of oscillator strengths.
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ndtset 2
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ixc1 20
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nband1 1
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prtden1 1
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tolwfr1 1.0d-22
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iscf2 -1
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ixc2 20
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nband2 20
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getden2 1
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getwfk2 1
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#Common
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kptopt 0
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nkpt 1 kptnrm 4
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kpt 0 0 0
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wtk 1
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acell 12 2*10
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boxcenter 3*0.0d0
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cellcharge 1.0d0
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diemac 1.0d0 diemix 0.5d0
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ecut 9
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natom 2
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nbdbuf 0
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nstep 25
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ntypat 2
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occopt 1
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tolwfr 1.0d-9
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typat 1 2
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xcart 3*0.0 2 0 0
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znucl 2 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/2he.2.hgh, PseudosHGH_pwteter/1h.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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#%% t54.abo, tolnlines = 1, tolabs = 1.010e-06, tolrel = 1.000e-04
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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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#%% (HeH)+ in a big box. Computation of oscillator strengths,
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#%% in the TDxOEP/xOEP approximation. Use a different geometry
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#%% than in test 42 of test/v2.
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#%% The Thomas-Reiche-Kuhn sum rule (sum of oscillator strengths
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#%% should be the number of electrons, that is, two in this case)
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#%% should be valid, since
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#%% we are using local pseudopotentials. However, the number
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#%% of bands needed to get it is huge :
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#%% nbands sum rule
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#%% 20 1.34 (present case)
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#%% 30 1.45
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#%% 40 1.61
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#%% 60 1.68
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#%% 80 1.74
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#%% 100 1.77
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#%% 120 1.82
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#%% 160 1.88
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#%% 200 1.90
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#%% 240 1.92
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#%%<END TEST_INFO>
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