mirror of https://github.com/abinit/abinit.git
98 lines
2.7 KiB
Plaintext
98 lines
2.7 KiB
Plaintext
# BeH TDDFT calculation
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ndtset 4
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# Type of molecules to be studied
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natom 2
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ntypat 2
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typat 1 2
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znucl 1 4
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nsppol 2 spinmagntarget 1.0d0
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# Primitive cell choosed and position of atoms inside it
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acell 14 14 14
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xcart 5.7193832970E+00 8 8
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8.2806553486E+00 8 8
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chksymtnons 0
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# Parameters for the SCF calculation
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ecut 8
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nstep 14
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ixc 1
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# It is an isolated system so nkpt=1, other things I took from the tutorial
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kptopt 0
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nkpt 1
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diemac 1.5
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diemix 0.5
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#Parameters for several datasets (but not all)
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#mkmem 1
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nband 20
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getden 1
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getwfk 2
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tolwfr 1.0d-9
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# First step.
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# Calculation of ground state.
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tolwfr1 1.0d-15
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nband1 3
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prtden1 1
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getden1 0
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getwfk1 0
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# Second step.
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# Non-SCF Calculation of a larger number of states
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iscf2 -2
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getwfk2 0
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# TDDFT excitation mkmem=1
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iscf3 -1
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# TDDFT excitation mkmem=0
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iscf4 -1
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#mkmem4 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc, PseudosTM_pwteter/4be.pspnc"
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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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#%% t62.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = D. Sangalli
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#%% keywords =
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#%% description =
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#%% BeH spin-polarized, in a supercell
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#%% Test the spin-polarized TDDFT implementation.
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#%% nband 20 , ecut 8 , acell 14 14 14 .
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#%% For the first two excitations, one finds :
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#%% 2.40967E+00 eV , doubly degenerate (Pi excitation)
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#%% 3.94165E+00 eV (Sigma+ excitation)
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#%% They come mainly from the 2nd occupied Kohn-Sham state, spin up.
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#%% The third excitation, at 5.11592E+00 eV (Sigma+ excitation) comes mainly from
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#%% the 1st occupied Kohn-Sham state, spin down.
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#%% Then, come excitations that are in the continuum, or close to it
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#%% (depending on the parameters of the calculation), so, harder to converge,
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#%% In order to have a calculation converged
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#%% at the level of 0.1 eV, one needs parameters like
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#%% nband 40 , ecut 10 , acell 30.
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#%% In that case, the three above-mentioned excitations become
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#%% 2.388 eV (Pi), 4.432 eV (Sigma+), 5.357 eV (Sigma+).
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#%% In this case, the latter is no more the third excitation, as other ones,
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#%% coupled to the vacuum have a lower energy.
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#%% These numbers can be compared to the values given by
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#%% J. Guan, ME Casida, DR Salahub, J. of Mol. Structure - Theochem 527,
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#%% 229, Sp. Iss. SI (2000) :
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#%% 2.391 eV (1Pi), 4.593 eV (2Sigma+), 5.418 eV (5Sigma+),
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#%% and to the experimental values (see the above paper)
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#%% 2.56 eV/2.484 eV , 5.51 eV , 6.71 eV.
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#%% topics = TDDFT
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#%%<END TEST_INFO>
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