Thanks for your help!
I'm learning this by my own in order to do my master thesis. I didn't
choose the atom positions, my supervisors did it for me. I have read a
few articles these two days and know I have things more clear. My last
doubt is about The energy cutoff I have to choose. The total energy of
my system is about 340000 ry. The question is: Shall i used a energy
cutoff of 300.0 ry or so?
Thanks in advance, your help was very usefull for me!
Regards
Pablo Hidalgo Romera
Computer architecture and electronics department(student)
University of Granada(Spain)
-------- Mensaje original --------
Asunto: Re: [Pw_forum] Fwd: Re: parameteres of quantum dots
Fecha: 2014-11-24 11:34
Remitente: Giuseppe Mattioli <[email protected]>
Destinatario: PWSCF Forum <[email protected]>
Respuesta a: PWSCF Forum <[email protected]>
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
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ResearcherID: F-6308-2012
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