[QE-users] Magnetic Field with constrained_magnetization = 'total'

Hello, everybody. I'm going to calculate bulk P-doped Si with fixed_magnetization. Unfortunately, I can't to get convergence at all. Can you help me? calculation ='scf', restart_mode='from_scratch', verbosity='high', tprnfor = .true., tstress =.true., wf_collect = .TRUE.,

[QE-users] q-mesh breaks symmetry

  Hello. For various sets of q-meshes in ph.x I get error: q-mesh breaks symmetry How can I choose the right mesh for following parameters: ibrav = 7 ( 'I 4/m'), a =  9.92 A and c =  3.52 A   Thank you >   > --  > with regards >   > Arena Konta > The Institute of Thermophysics in Novosibirsk

Re: [QE-users] Modelling Electrochemical Reduction of CO2 using Nanomaterials

Dear Emmanuel Abdul This question should be asked to your supervisor or answered by literature. In this forum we can provide help when 1) you have a clear idea of the scientific task you are carrying out and 2) something related to the Quantum ESPRESSO codes in not going as you expect or

Re: [QE-users] Too few elements found when running virtual_v2.x potential

Dear Zhao The mixing of PAW files is not implemented in virtual. Most likely what is happening is that the file you produced with virtual_v2.x is declared as a PAW in the header, but as some PAW dataset is missing in the new UPF   file, the program goes in error  when it tries to read them.