[Pw_forum] cif2qe conversion failure

Dear QE Users: I try to use cif2qe to convert the structure of gypsum with command cif2qe -i filename > filename.in but the resultant file contains an empty section of ATOMIC_POSITIONS. I wonder this problem can be fixed. Thank you in advance. Listed below is the cif downloaded from American

[Pw_forum] running OpenMPI pw.x error

+39-0432-558216, fax +39-0432-558222 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160413/ea9c5b2e/attachment-0001.html Date: Tue, 12 Apr 2016 20:19:21 -0500 From: "K.M. Mohsin" <mohsin@gmail.c

Re: [Pw_forum] VC-RELAX with paw potential

Dear Mayank vc-relax with PAW works fine, the culprit mus tbe some other feature, or combination of those. And it is probably written in the error message that you forgot to send us. kind regards On Wednesday, 13 April 2016 20:43:16 CEST Mayank Gupta wrote: > Dear all, > > > I am doing band

Re: [Pw_forum] VC-RELAX with paw potential

Hi. I think you should send the input and the output of your calculations in order to have an idea. Cheers. Federico Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay - Mensaje original - De: "Mayank

[Pw_forum] VC-RELAX with paw potential

Dear all, I am doing band structure calculation of PrMnO3 system. During relaxation using paw pseudo potential using vc-relax calculation the volume relaxation is not performed. Is there any restriction with PAW potentials. Thanks -- *--with regard'sM. K. GuptaMUMBAI, INDIA*

Re: [Pw_forum] the symmetry problem in calculating phonon frequency of wurtzite AlN

Dear ??, [ Please notice the humble rules how to post to the list: Affiliation ] I am not the best expert here, but I presume that you refer to the space group C_6v, but QE/pw.x only finds the point group C_3v. I am not sure whether the phonon code could handle the translations (probably