[QE-users] Relax calculation stops working without any error or CRASH file

process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 173483 MiB available memory on the node where the printing process lives --" Then the calculation stops automatically. Kindly let me know how to solve this problem. Thank you. Regards, Sai

Re: [QE-users] Convergence not achieved

Thank you. Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. On Wed, Feb 28, 2024 at 12:27 AM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Dear Saiyed, > > when convergence issues show up there are several tricks you

[QE-users] Convergence not achieved

how I should proceed for both the convergence. Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. calcite_226.vcrelax (1).in Description: Binary data ___ The Quantum ESPRESSO community stands by

Re: [QE-users] Guidance Required for modelling CaCO3

about the reaction pathway. Could you please guide me how to do this step by step? I am a beginner in quantum espresso and will appreciate your help. Thank you. Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. On Wed, Dec 13, 2023

[QE-users] Guidance Required for modelling CaCO3

2.5034006400 4.3360171002 0.00 0.00 0.00 16.9901279000 I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? Sincerely, Saiyed Tasnim Md

[QE-users] Guidance Required for modelling CO2 adsorption on CaO

lease tell me where to start and what processes I need to follow to build this model specifically? Thank you. Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. ___ The Quantum ESPRESSO comm