Dear All,
I would like to calculate the IR spectrum of my molecule adsorbed
on top of a TiO2 slab. It is a tetragonal cell. Nevertheless, I am not
able to get the Systemlabel.BC file I should have to use to obtain the
spectrum, while after the FC calculation, Systemlabel.FC file is present.
I found similar question in the mailing
list without anyway a satisfactory answer. Is it problem of the
Polarization Grid Sampling?
Thanks in advance,
Giacomo
################# options for Vibra ####################
Eigenvectors .true.
SuperCell_1 0
SuperCell_2 0
SuperCell_3 0
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000 0.000 0.000 \Gamma
%endblock BandLines
# Kpoints
KPointMPSampling T
%block PolarizationGrids
4 2 2
2 4 2
2 2 4
%endblock PolarizationGrids
BornCharge T
########################################################
MD.TypeOfRun FC # Type of dynamics:
MD.FCfirst 49
MD.FClast 92
MD.FCdispl 0.02 ang
NumberOfAtoms 92
NumberOfSpecies 4
%block ChemicalSpeciesLabel
1 22 Ti
2 8 O
3 6 C
4 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZP
XC.functional LDA
XC.authors CA
ElectronicTemperature 1500.0 K
LatticeConstant 1. Ang
%block LatticeVectors
7.569 0 0
0 10.2394 0
0 0 40
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
3 0 0 0.5 #4
0 2 0 0.5 #3
0 0 1 0.5 #1
%endblock Kgrid_Monkhorst_Pack
MeshCutoff 400.0 Ry
....
--
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Assistant Professor *
* Research Center for Advanced Science and Technology (RCAST), *
* The University of Tokyo *
* 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan *
* tel./fax: +81 3 5452 5442 *
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
"Oltre le illusioni di Timbuctu'
e le gambe lunghe di Babalu' c'era questa strada...
Questa strada zitta che vola via come una farfalla,
una nostalgia, nostalgia al gusto di curacao...
Forse un giorno meglio mi spieghero'..."
(Paolo Conte, "Hemingway")
