Re: [QE-users] Error while using SCAN functional in hp.x

> Any plan for future implementation? Regarding meta-GGA in the HP code, no plans for the near future. If you are interested in this, your contribution would be welcome. Cheers, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of

Re: [QE-users] Doping

Thanks for replying so quickly On Thu, Jul 9, 2020, 12:10 PM Giovanni Cantele wrote: > It is possible to simulate a doped system. However, the only way to do it > is using a supercell approach. > > Indeed, doping is usually meant as a “random” distribution of > non-interacting (or almost non-int

[QE-users] Geometry optimization using lfcpopt exited without any error message

Dear QE users and developers, I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message: Writing

[QE-users] Geometry optimization using lfcpopt exited without any error message

Dear QE users and developers, I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message:      Writing

[QE-users] info QE-GPU on Marconi100 infrastructures

Dear all, I’m writing to ask whether anybody is (successfully) trying to run qe-gpu on the new CINECA infrastructure MARCONI100. While at the beginning thinks seemed to work fine, in the last days there are lots of instabilities that I think are partly related to the system instability. Howev

Re: [QE-users] Geometry optimization using lfcpopt exited without any error message

Dear Dr. Jibiao Li, Yes, this is the bug of the FCP(fictitious charge particle) calculation. Both lfcpopt and lfcpdyn do not work correctly. Now we are working on fixing it. Please wait for a couple of weeks. Best regards, Minoru ---

Re: [QE-users] Geometry optimization using lfcpopt exited without any error message

Hi, Minoru What I saw in your email is the garbled codes. Could you please reply again to my email box: jibia...@foxmail.com Let me repeat the previous email I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after th

[QE-users] [SPAM] Re: Occupation calculation - epsilon.x code

Dear Dr. Andrea, Thanks a lot for your help, it was very useful! I've paid attention and ran the pw.x calculation imposing non-symmetries. It is good to hear that the Epsilon.x code was updated. Is there a possibility of getting the newer version of it, before the inclusion in the official distri