Dear Pallavi,
You can restart the HP calculation by using the keywords perturb_only_atom, start_q, last_q, and others (please see the documentation). This will work since the data is stored on the disc. But note that there is no automatic restart option (e.g. by specifying restart=.true. or the like). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Chame Pallavi <chame.pall...@students.iiserpune.ac.in> Sent: Tuesday, January 17, 2023 2:17:49 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Restart of hp.x Dear all, I am doing hp.x calculation for DFT+U+V using Quantum Espresso version 7.0. While the calculation was going on, it got killed due to failure of one of the nodes on which it is running. Is there any possibility to restart the calculation instead of starting it from the beginning ? Thank You. Pallavi PhD Department of Chemistry Indian Institute of Science Education and Research.
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