mirror of https://github.com/abinit/abinit.git
133 lines
4.0 KiB
Plaintext
133 lines
4.0 KiB
Plaintext
# N2 system.
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# Excited state computation, using LDA/TDLDA
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# with different XC kernels
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ndtset 4
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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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getden2 1
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tolwfr2 1.0d-9
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iscf2 -1
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getwfk2 1
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nband2 12
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#DATASET 3 SCF with another ixc
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nband3 5
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prtden3 1
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getwfk3 1
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tolwfr3 1.0d-15
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ixc3 7
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#DATASET 4 TDDFT
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getden4 3
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tolwfr4 1.0d-9
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iscf4 -1
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getwfk4 3
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nband4 12
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ixc4 7
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#Common
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acell 6 2*5 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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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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#%% t55.abo, tolnlines = 10, tolabs = 1.000e-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 =
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#%% description =
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#%% N2 molecule non-spin-polarized, in a big box.
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#%% Compute excitation energies, as well as Cauchy
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#%% coefficients. The Cauchy (-2) coefficient
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#%% is the low-frequency optical polarisability.
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#%% The present test uses a small box (6x5x5 Angstrom),
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#%% a small energy cut-off (25 Ha), and only
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#%% 12 states. Two different exchange-correlation
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#%% functionals are treated : ixc=1 (Teter93),
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#%% and ixc=7 (PW92).
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#%% Experimental values are taken from Goerling at al,
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#%% J. Chem. Phys. 110, 2785 (1999)).
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#%% Experimental values for the singlet excitation
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#%% energies are :
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#%% 1pi_g 9.31eV 1sig_u- 9.92eV 1del_u 10.27eV
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#%% The present test gives
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#%% 1pi_g 9.47eV 1sig_u- 9.91eV 1del_u 10.45eV
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#%% With a larger box (8x7x7)
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#%% 1pi_g 9.33eV 1sig_u- 9.84eV 1del_u 10.38eV
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#%% With a larger cutoff (60Ha)
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#%% 1pi_g 9.38eV 1sig_u- 9.77eV 1del_u 10.31eV
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#%% With a larger number of states (30)
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#%% 1pi_g 9.44eV 1sig_u- 9.91eV 1del_u 10.45eV
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#%% Experimental values for the Cauchy coefficients are:
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#%% (These values should be updated, the real ones
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#%% are smaller by a few percent, because a
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#%% buffer has been introduced in tddft.f)
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#%% (-2) 11.74au, (-4) 30.11au, (-6) 101.8au
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#%% The present test gives
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#%% (-2) 8.012au, (-4) 27.83au, (-6) 108.4au
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#%% With a larger box (8x7x7)
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#%% (-2) 7.112au, (-4) 25.51au, (-6) 102.2au
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#%% With a larger cutoff (60Ha)
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#%% (-2) 7.717au, (-4) 26.87au, (-6) 104.6au
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#%% With a larger number of states (30)
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#%% (-2) 11.70au, (-4) 34.56au, (-6) 123.3au
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#%% (The larger number of states is important to give
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#%% reasonable values ...)
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#%% Experimental values for the triplet excitation
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#%% energies are :
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#%% 3pi_g 7.75eV 3sig_u+ 8.04eV 3del_u 8.88eV 3sig_u- 9.67eV 3pi_u 11.19eV
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#%% The present test gives
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#%% 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV
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#%% With a larger box (8x7x7)
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#%% 3pi_g 7.70eV 3sig_u+ 8.13eV 3del_u 9.04eV 3sig_u- 9.85eV 3pi_u 10.71eV
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#%% With a larger cutoff (60Ha)
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#%% 3pi_g 7.73eV 3sig_u+ 7.88eV 3del_u 8.88eV 3sig_u- 9.77eV 3pi_u 10.44eV
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#%% With a larger number of states (30)
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#%% 3pi_g 7.83eV 3sig_u+ 8.04eV 3del_u 9.04eV 3sig_u- 9.91eV 3pi_u 10.90eV
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#%% Note that the use of the PW92 functional instead of the
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#%% Teter93 functional does not affect the singlet values,
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#%% but have some effects on the triplet values:
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#%% they change from
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#%% 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV
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#%% to
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#%% 3pi_g 7.85eV 3sig_u+ 8.16eV 3del_u 9.08eV 3sig_u- 9.91eV 3pi_u 10.93eV
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#%% In the Goerling paper, still another functional was used,
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#%% the Vosko-Wilk-Nussair one,
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#%% whose spin dependence is not very accurate, hence the large
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#%% differences for the triplet states.
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#%% When this functional will be coded in ABINIT, it will be
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#%% worth to complete the present test.
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#%% topics = TDDFT
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#%%<END TEST_INFO>
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