[SIESTA-L] Phonon-DOS
Dear All, Is there any a way to calculate phonon density of states? Karim
[SIESTA-L] pair correlation function and self diffusion
Dear SIESTA users, Is it possible to calculate the following parameters using the SIESTA code? 1. Pair correlation function 2. the self diffusion coefficients thanks before, Karim
[SIESTA-L] Strange mpi problem
Dear Lakee, Try with one of the two following commands !! mpiexec -np 8 siesta input output or mpirun -np 8 siesta input output Hello, Dear all, These days, I was trying to run a calculation with the parallel version of siesta on a PC cluster. It was compiled by mpich2 and pgi compiler. What surprises me is that, sometimes, it runs normally, and sometimes, the task enters a sleeping status right after I submit the job by mpiexec -n 8 siesta input output. In the output of the command top, I can see S as the status on the line of my job. At this time ,it never goes on. This happens very frequently, even for the same input file. I do not know why. Could you tell me how to avoid entering a sleeping state right after the submission of the job, please? Thank you very much!! Sincerely, Lakee _ Envoyez avec Yahoo! Mail. Une boite mail plus intelligente http://mail.yahoo.fr
[SIESTA-L] Re : Strange mpi problem
Dear Lakee, Try with one of the two following commands !! mpiexec -np 8 siesta input output or mpirun -np 8 siesta input output Karim _ Envoyez avec Yahoo! Mail. Une boite mail plus intelligente http://mail.yahoo.fr
[SIESTA-L] Re : [SIESTA-L] Regarding real part of dielectric function
Dear Nidhi, Systemlabel.EPSIMG generated by SIESTA, contains the imaginary part of the dielectric function in the energy range specified in the input file of SIESTA. the program The programs contained in the directory (siesta-2.0/Util/Optical) calculate different optical properties of a solid out of the file. There are two small programs:input.f andoptical.fBoth can be compile independently: f77( f95, f90,) input.f -o inpu f77( f95, f90,) optical.f -o optical* The first program creates the input file for optical (e2.dat), containing the imaginary part of the dielectric function, from the file Systemlabel.EPSIMG* The second reads a file called 'e2.dat' containing the imaginary part of the dieletric function, and creates thefiles :'epsilon_real.out' containing the real part of the dielectric function 'epsilon_img.out' containing the imaginary part of the dielectric function 'refrac_index.out' containing the refraction index 'absorp_index.out' containing the extintion coefficient 'absorp_coef.out' containing the absorption coefficient in cm**-1 'reflectance.out' containing the reflectance 'conductivity.out' containing the optical conductivity in (ohm*m)**-1To do so, you just need to type: ./ input Systemlabel.EPSIMG ./optical e2.datKarim__Do You Yahoo!?En finir avec le spam? Yahoo! Mail vous offre la meilleure protection possible contre les messages non sollicités http://mail.yahoo.fr Yahoo! Mail
[SIESTA-L] Indium pseudopotential
Dear SIESTA users, I need a GGA indium pseudopotential (semicore (4d10) in valence) (In.tm2.inp)+ basis set optimized for the bulk wurtzite InN. Thank you in advance Karim __ Do You Yahoo!? En finir avec le spam? Yahoo! Mail vous offre la meilleure protection possible contre les messages non sollicités http://mail.yahoo.fr Yahoo! Mail
[SIESTA-L] Pseudopotential
Dear SIESTA users, I need a GGA pseudopotential for Indium atom (In.tm2.inp). Is there somebody which has the kindness to send it to me. thanks in advance Karim _ Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail http://mail.yahoo.fr
[SIESTA-L] In.tm2.inp
Dear SIESTA users, I need a GGA pseudopotential for Indium. Thanks - Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail
[SIESTA-L] pseudopotential and basis set for Zn with semicore states
Dear siesta Users, I need a pseudopotential (and basis-set) for zinc with semicore states. Thank you in advance K.Rezouali ___ Découvrez une nouvelle façon d'obtenir des réponses à toutes vos questions ! Profitez des connaissances, des opinions et des expériences des internautes sur Yahoo! Questions/Réponses http://fr.answers.yahoo.com
[SIESTA-L] Partial DOS
Dear SIESTA users, I need to calculate the Partial DOS. Is there any way to make it with SIESTA ? thank you in avance Karim - Yahoo! Mail réinvente le mail ! Découvrez le nouveau Yahoo! Mail et son interface révolutionnaire.
[SIESTA-L] S.tm2.inp
Dear Bohdan, Try this pseudopotential for S atom Karim Rezouali - Faites de Yahoo! votre page d'accueil sur le web pour retrouver directement vos services préférés : vérifiez vos nouveaux mails, lancez vos recherches et suivez l'actualité en temps réel. Cliquez ici. S.doc Description: 3544844783-S.doc
