[SIESTA-L] Br GGA pseudopotential

I was wondering if anybody could share a working GGA PBE pseudopotential for Br (bromine). Due to whatever the reason is not available from Abinit, I was wondering if anybody else came up with robust Br potential themselves thanks Jonas

[SIESTA-L] about the transiesta convergence

Dear transiesta users: In transiesta *.TSDE calculation,the max cycles is decided by MaxSCFIterations too? And the DM.MixingWeight,DM.NumberPulay are suitable for transiesta *.TSDE calculation?So if I set MaxSCFIterations not big enough,the *.TSDE will not get real convergence.But at this time

RE: [SIESTA-L] Compilation Error - IBM 720 Cluster / XLFortran

Hello Madan, I forgot about it before - the last lines of the confg.log file from the FoX directory should contain some information related to the error. Success, Bartek From: Madan Mithra. L. M [madan.mit...@gmail.com] Sent: Friday, May 07, 2010 4:48 P

Re: [SIESTA-L] q points on vibra

Hello guys, I don't know if the q points are interpolated or not, but I doubt they're so. See, frequencies are obtained by diagonalizing a relatively small q-dependent matrix, which is an inexpensive calculation. What would be the point in using interpolation ?. Moreover, those frequencies

Re: [SIESTA-L] q points on vibra

La verdad no se, supongo que es simple interpolacion como tu dices. En lo que alguien con mas conocimiento te contesta, si tienes un archivo que vibra produce con extension VIB (por decir algo) entonces puedes buscar la rutina en fortran que te genera dicho archivo de la siguiente manera: grep

Re: [SIESTA-L] q points on vibra

Estimado Salvador: Muchas gracias por el interes La pregunta no llego completa porque al parecer tengo problemas con mi servidor de correo electronico en mi instituto en Mexico. La pregunta que hago sobre los fonones, no es como calcularlo, pues eso es algo que tengo bien dominado, lo que

[SIESTA-L] q points on vibra

My apologies for the last email, my server have some problems. This is my complete question: Dear siesta users: Anybody know where to find the actually q-points in wich the Vibra-utility computes it's calculations? The SystemLabel.bands output file contains the mode frequencies of the poin

Re: [SIESTA-L] Compilation Error - IBM 720 Cluster / XLFortran

Thank you so much Bartek. I tried with the arch.make you had given, with no success. The configure script ie, ../Src/configure correctly generates the 'arch.make', but when I type 'make', the FoX configure gets activated and it is at this stage the configure fails. So, I think it has something to d

[SIESTA-L] q points on vibra

Dear siesta users Anybody know where to find the actually q-points in wich the Vibra-utility computes it\

[SIESTA-L] q points on vibra

Dear siesta users: Anybody know where to find the actually q-points in wich the Vibra-utility computes it\

Re: [SIESTA-L] Denchar showed wrong result., Why?

Ok, so I suppose that you have (correctly, very important!) converted the Siesta data to either VASP or Gaussian formats. I will also assume that you are using the latest version which, according to the website, has fixes in very fundamental stuff. I don't know this version explicitly, but I got a

[SIESTA-L] Please help

Dear siesta users; I calculated polyacetylene chain DOS in siesta. Then I constructed a .fdf file for polyacetylene MOLECULE and got nearly reasonable results. Now, I added an impurity (like Iodine, Li, N, Na). I expected the band gap in DOS decreased strongly, but nothing happened overall! Wher