[QE-users] relax with tefield

Hi all I want to apply electric field (tefield) to my structure. I've done the ralax calculation within the both bellow procedure and the results have been different: 1- First I did optimization without electric field and then repeat the relax calculation for optimized structure with applying

[QE-users] Electronic Raman spectroscopy calculation for metallic systems in QE

Dear QE experts, I want to calculate electronic Raman spectra for iron based superconducting materials (metallic system) and have following queries, (1) Is it possible to calculate Raman spectra for metallic systems using QE? (2) What kind of PP will be appropriate?

Re: [QE-users] Error unknown cell_dofree ibrav

On Sun, May 31, 2020 at 9:17 PM Sriram A wrote: The lines mentioned in [QE-users] unknown cell_dofree ibrav error while > vc-relax. message 36054 ( > https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36054.html) > are present in Modules/cell_base.f90, right below subroutine

[QE-users] Error unknown cell_dofree ibrav

Hello, I am using version 6.5. The lines mentioned in [QE-users] unknown cell_dofree ibrav error while vc-relax. message 36054 ( https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36054.html) are present in Modules/cell_base.f90, right below subroutine init_dofree. The following is

[QE-users] [QE-GPU] Run out of RAM

Hey, So I was running my QE calculation on Google colab using GPU but as the calculation was about to start I ran out of RAM as my atomic system is quite big. Can someone suggest how can reduce my RAM usage? It took 9.46GB of RAM for whole process which cannot be processed by colab. Regards Yuvam

[QE-users] (no subject)

Greetings: How can I get the standard deviation of the total energy for my scf calculations ? is it reported in the output file? Thanks Malathe Khalifa Univeristy ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users