Dear Kunal, Please indicate your affiliation.
To answer your question, please provide more details as explained here (see "Posting guidelines"): https://www.quantum-espresso.org/users-forum/ Greetings, Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Gaikwad, Kunal via users <users@lists.quantum-espresso.org> Sent: Tuesday, July 22, 2025 16:17 To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Issues with activating OSCDFT calculations in Quantum Espresso Hi QE community, I am facing issues while trying to activate OSCDFT calculations in Quantum Espresso. I need to use charge-constrained DFT calculations in Quantum Espresso. I added the D_OSCDFT flag in DFLAGS in the make.inc<http://make.inc/> file and remade all of the executables including pw.x in a different folder. Still the OSCDFT card in my input file is being ignored by pw.x when running the OSCDFT calculation using the remade pw.x executable. I would like to know if anyone has any idea on how to fix this issue. Thanks, Kunal
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
