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