[Pw_forum] Fourier interpolation for DFPT

2018-01-02 Thread Krishnendu Mukherjee
Dear experts, I am interested in calculating the phonon calculation of bcc iron ferrite. I am following the article titled "Thermoelastic properties of alpha-iron from first-principles" authored by Daniele Dragoni, Davide Ceresoli and Nicola Marzari, published in PRB 91, 104105. In that article i

Re: [Pw_forum] error in compilation of WEST

2018-01-02 Thread Eduardo Menendez
Thank you Paolo and Jose. The advise from Marco Govoni is to use QE version 6.1. I was able to compile WEST within QE 6.1. Eduardo Menendez Proupin ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 23

2018-01-02 Thread Paolo Giannozzi
Very strange, Could you please provide inputs, outputs, and details of the execution mode, for a case exhibiting such problem? On Mon, Jan 1, 2018 at 11:19 PM, Ronald Cohen wrote: > I have no serial executable, and have never built one, and it runs fine in > parallel (except for this). I fixed t