mirror of https://github.com/abinit/abinit.git
68 lines
2.8 KiB
Plaintext
68 lines
2.8 KiB
Plaintext
# N2 system.
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# Excited state computation, using LDA/TDLDA
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ndtset 2
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#DATASET 1 SCF
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tolwfr1 1.0d-15 # Well converged, giving accurate density
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nband1 5
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prtden1 1
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#DATASET 2 TDDFT
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iscf2 -1
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tolwfr2 1.0d-9 # The additional bands do no need to be so well converged.
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nband2 12 # We will change this value to 30, 60, 100 and 150 for the convergence study
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getden2 1
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getwfk2 1
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#In this specific example, the number of bands is determined manually above, and there is no "buffer" band to be taken into account.
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nbdbuf 0
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#Definition of the unit cell, also boxcenter for the specificity of TDDFT
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acell 6 2*5 Angstrom # We will change these values ifor the convergence study, to : 8 2*7 ; 10 2*9 ; 12 2*11 ; 14 2*13 ; 16 2*15 ; 20 2*19
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boxcenter 3*0.0d0
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#Definition of the atom types and pseudopotentials
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ntypat 1
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znucl 7
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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were pseudopotentials for tests are stored
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pseudos "Psdj_nc_sr_04_pw_std_psp8/N.psp8" # Name and location of the pseudopotential
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# This pseudopotential comes from the pseudodojo site http://www.pseudo-dojo.org/ (NC SR LDA standard),
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# and was generated using the LDA exchange-correlation functional (PW=Perdew-Wang, ixc=-1012).
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# By default, abinit uses the same exchange-correlation functional than the one of the input pseudopotential(s)
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ixc 7 # In the TDDFT implementation of ABINIT, only selected native XC functionals can be used.
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# The ixc=7 is equivalent to ixc=-1012, but is allowed for TDDFT, while ixc=-1012 is not allowed.
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#Definition of the atoms
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natom 2
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typat 1 1
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xcart -0.54875 0 0 0.54875 0 0 Angstrom # Distance 1.0975 Angstrom, fixed at experimental value according to
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# Tables of Interatomic Distances and Configuration in Molecules and Ions, L.E. Sutton, ed., London: The Chemical Society, 1958.
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 25 # We will change this value to 30, 35 and 45 for the convergence study
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kptopt 0 # Enter the k points manually, and by default, only one k point, at Gamma
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#Parameters for the SCF procedure
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diemac 1.0d0 diemix 0.5d0
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nstep 25
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% ttddft_1.abo, tolnlines= 6, tolabs= 1.010e-02, tolrel= 4.000e-01
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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 = TDDFT
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#%% description =
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#%% N2 system.
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#%% Excited state computation, using LDA/TDLDA
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#%%<END TEST_INFO>
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