Re: [SIESTA-L] Vibrational frequencies

Notice also, that the dipole of H2O gives a long range contribution to the dynamical matrix that might be behind the **large** negative eigenvalues. What size are you using for the cell? If you increase the size of the cell, the negative values will decrease... though, as Pablo said, they might

Re: [SIESTA-L] Vibrational frequencies

This is probably because the rotational invariance is not enforced, and small errors in the forces due to the grid lead to rotational modes having nonzero frequency. (In a molecule, there should be 3 rotational modes which should be zero by rotational invariance symmetry). This should be fixed by

[SIESTA-L] Vibrational frequencies

Dear all, We have calculated the vibrational frequencies of H2O molecule, in a large box (20Ang), and with either a cutoff of 200 and 400 Ry; but we always get a first (or two) negative value (very negative ! ) in addition with the 3 zero-like. Is there any reason because of the periodicity ? I e

Re: [SIESTA-L] Generating WFS files

Hi, it is well hidden in the documentation but true: you should activate the block WaveFuncKPoints to make the program really write these coefficients. Good luck, Andrei Postnikov +-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachb

Re: [SIESTA-L] Generating WFS files

In fact according to the manual you need to specify "WaveFuncKPoints", otherwise it doesn't write it. I juste tried it then works fine. as an example add this to your input file %block WaveFuncKPoints 0.000 0.000 0.000 from 1 to 10 # Gamma wavefuncs 1 to 10 2.000 0.000 0.000 1

Re: [SIESTA-L] Generating WFS files

Hi, In the same context, I wanted Wavefuctions for the same tests. Even if I specify "WriteWaveFunctions .true.", the program doesn't provide any *.WFS files. What's wrong ? Fedwa Le 4 mars 05, à 10:22, Mike F. Lisowski a écrit : Hello Everyone, I am trying to run Si in Siesta and wan

[SIESTA-L] Generating WFS files

Hello Everyone, I am trying to run Si in Siesta and want to get the wavefunction files for use with Denchar. I changed the longOutput .true. but I still do not seem to get the WFS files. What am I doing wrong?

[SIESTA-L] eps parameter

Dear SIESTA users, I'm trying to construct pseudopotentials for Sb, S and I atoms, using spin-polarized case and exchange-correlation functional in the form, proposed by Ceperley-Alder. The parameters, used for the construction, provide a good transferability and other properties of pseudopotent