[QE-users] Restarting MD calculation from previous interrupted run

Hello everyone, I have tried restarting an MD calculations from previous run after it stopped due to the exceeded wall time but the calculation starts from scratch. So my question is, can MD calculations be restarted from previous runs? if not what are the internal parallelization settings in qe

[QE-users] Symmetry identification difference between QE versions

Dear all, I'm calculating a hBN defect in a supercell. This defect system is supposed to be D3h symmetry. I did several tests and found the symmetry is identified differently when I use different versions and different sizes of supercell. Here's the test i did: In one defect system (removing one

Re: [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1

Now I know: it is a problem that occurs in magnetic systems with spin-orbbit interactions only: q and -q are no longer equivalent. This requires some non-trivial changes to the code, that will hopefully percolate to some future release Paolo On 08/02/2023 19:40, Juan Hernández-Tecorralco via

[QE-users] k-path along non-conventional points

Dear all, my name is Filippo Monti and I am a researcher at the National Research Council of Italy. I am a physical chemist and I am a beginner in Quantum Espresso (and in DFT for solid-state materials), so I am looking for your suggestions for a problem I am facing. I have just a question, but

[QE-users] Problems in ld1.x LDA-1/2 method

Hi, I tried using the LDA-1/2 method implemented in ld1.x . However, I always get the following error message: Error in routine ld1_readin (1): inconsistent rcutv %% stopping ... Even for the example found

[QE-users] Unit for d2k0 from ev.x

Dear Community, When I run the ev.x I got the value for d2k0. Is it the second pressure derivative of bulk modulus? Can you please let me know the unit of it? Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people