Re: [Pw_forum] Problems computing cholensky

On Fri, Feb 23, 2018 at 7:19 PM, wrote: After a few weeks of trying I was notified by our cluster services that I should not use more than 60 cores as the I/O operations that are done by QE were too high and the disk could not cope. > with pw.x or with other codes? in the

Re: [Pw_forum] Problems computing cholensky

On Mon, Feb 26, 2018 at 10:26 AM, Laurens Siemons wrote: > Does anybody have a suggestion why it does work on 1 node with 20 cores, > but fails when I try to increase my nodes? > The final results do not depend upon the number of processors (modulo minor numerical

[Pw_forum] toothed and noisy bands

Dear all, Hope you are doing well. During my calculations, I've faced a strange thing. My considered system is a 2D sheet which is placed on TiO2 surface. I've calculated a band structure of the mentioned system and in the absence of spin-orbit interaction everything was normal but after turning

Re: [Pw_forum] calculating atoms oxidation states

Hello Daniel, Thanks for your answer. I have the value for z=0: P = 0.049 (mod 14.7398000) (e/Omega).bohr Pascal > Le 27 févr. 2018 à 07:09, Daniel Stoeffler > a écrit : > > Hello Pascal, > > Don't forget the polarization quantum : the jump at

[Pw_forum] 答复: 答复: 答复: PW input ibrav = 0

Thank you very much for your information, and I will discuss this issue with my boss (Matteo Calandra) and see what to do next. Cheers, Sky -- Jianqiang (Sky) ZHOU European Theoretical

Re: [Pw_forum] 答复: 答复: PW input ibrav = 0

It runs.  but you are still using two pseudopotentials made for different functionals and it is wrong. Il 26 feb 2018 10:29 PM, Zhou Jianqiang ha scritto: Thank you very much! By changing the order, the code finally runs! All the best, Sky

Re: [Pw_forum] calculating atoms oxidation states

Hello Pascal, Don't forget the polarization quantum : the jump at z=0.5 looks like coming from a quantum of polarization and can be removed (I mean by adding 1 to your numbers for z > 0.5). In principle, variation of P should remain small between points on your path. Why don't you have the