Dear Pablo
It seems that you are attempting to perform complex calculations without
going through a proper training and without supervision. There are several
critical issues in your input file, and this forum is generally not intended
for
training. I can only point out the bad mistakes, but you should take your
time to learn the hard way...
> I want to simulate the energies spectrum of CdSe Quantum Dots
What is it? Are you talking about optical absorption spectrum? Are you
aware of the difference between DFT and TD-DFT?
> ibrav = 0,
> CELL_PARAMETERS {bohr}
>
> 32.5033024000 0.0000000000 0.0000000000
> -16.2516512000 28.1486855853 0.0000000000
> 0.0000000000 0.0000000000 39.8082529177
why a monoclinic cell?
> ecutwfc = 10.0,ecutrho = 80.0,
poorly unconverged plane wave basis set
> ATOMIC_POSITIONS {bohr}
find attached an image representing your system, as obtained by opening
your input with xcrysden. There is clearly something wrong, and apart from
the position of H atoms, too close to the Cd and Se atoms, the structure
seems to be the right one. A hint: look for the options of
ATOMIC_POSITIONS in the pw.x manual.
> occupations='smearing', smearing='marzari-vanderbilt',
degauss=0.05
Is your system a metal?
> noncolin = .false.
useless
> calculation='bands'
why do you need it?
HTH
Giuseppe
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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <[email protected]>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
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