Re: [QE-users] Phonons for a metal with DFT+U at finite q-points

Dear Akkarach, Try to converge better the ground-state calculation: use conv_thr in the range from 10^{-10} to 10^{-15}. Indeed, as Mahmoud suggested try to lower alpha_mix(1) to 0.1 or so. In general, do you observe significant changes in the band structure of SrCoO3 when you use a +U

Re: [QE-users] Phonons for a metal with DFT+U at finite q-points

Dear Akkarach, You may play with "alpha_mix(i)", where i is the iteration number. HTH Mahmoud --- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504

[QE-users] can not output the rap file in phonon calculation

Dear developers and users, I notice that, if I set fildyn='dyn.xml' with the xml extention in ph.in, and also flfrc='ifc.xml' in matdyn performance, finally I can get a xx.rap file which contains the symmetry information to identify the vibration mode. But if did not set the xml format, it

[QE-users] Phonons for a metal with DFT+U at finite q-points

Dear QE developer and users: I am trying to calculate phonons for a metal with DFT+U at finite q-points (different from Gamma) with the ph.x code. With a few exceptions (very low U), the self-consistent iteration of the phonon calculation does not converge. My system is a SrCoO3 which is a metal

[QE-users] QE in GCP with Kubernetes

Hi, I have AiiDA Lab installed in GCP with Kubernetes by following the guide here . Is there any way that I can set up QE in this manner? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing

Re: [QE-users] volume optimization

Thank you for quick and kind reply. Thanks to you and your colleagues for QE. BR, DCh W dniu 2021-11-25 18:36, Paolo Giannozzi napisał(a): > Thank you for reporting this, it will be fixed in the next version. > Meanwhile, do not set all forces to zero. Explanation: the new code no longer

Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode

Dear Iurii, Thank you so much for your help. I have restarted the calculation and it finally finished! Regarding the time limit it is usually 5 days for the cluster I am using, but I have never requested that many nodes, so there might be a shorter time limit for such computational expensive