mirror of https://github.com/abinit/abinit.git
84 lines
1.7 KiB
Plaintext
84 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 either xOEP kernel (ixc=20), LDA kernel (ixc=21) or
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# BPG hybrid kernel (ixc=22)
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prtvol 2
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ndtset 4
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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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iscf3 -1
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ixc3 21
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nband3 20
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getden3 1
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getwfk3 2
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iscf4 -1
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ixc4 22
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nband4 20
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getden4 1
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getwfk4 2
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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 3*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 30
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nsym 6 ntypat 2
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occopt 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1
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1 0 0 0 0 1 0 1 0
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0 0 1 0 1 0 1 0 0
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0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0
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tnons 18*0.0d0
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tolwfr 1.0d-9
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typat 1 2
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xcart 3*0.0 3*1.1547006 # dist=2
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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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#%% t42.abo, tolnlines = 2, tolabs = 1.100e-05, tolrel = 1.100e-03, 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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% (HeH)+ in a big box. Computation of excitation energies in TDDFT,
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#%% in the following approximations : TDxOEP/xOEP, TDLDA/xOEP,
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#%% BPG hybrid/xOEP.
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#%% topics = TDDFT
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#%%<END TEST_INFO>
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