Dear Dey, According to your snapshot, the code does not get stuck... it is just running but not yet finished the hybrid functional calculations.You need to give it more time... Note that hybrid functional (HSE, PBE0 ...etc) are computationally very expensive !
Sincerely yours ==================================================== Dr. Abdesalem HOUARI ------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: [email protected] & [email protected] https://sites.google.com/site/houariabdeslam/homepage =================================================== On Monday, 19 May 2025 at 03:09:02 pm GMT+1, BINOY CHANDRA DEY via users <[email protected]> wrote: Dear QE community,I am currently facing difficulty in running band structure calculations of a double perovskite with periodic boundary conditions using HSE as a functional. It gets stuck every time after the SCF iteration convergence. There is no update on the output tmp directory either. No XML file generated. NO update in the SCF output and .save directory as well. What could be the problem? I have attached herewith the snapshot of the problem and a copy of the reference input file. Please look into those and let me know what could be done. Please check the input very carefully (pseudopotential choice, parameters—what needs to be improved and facilitated in the calculation?). Please kindly help me out. Snap of the inout file:....&SYSTEMdegauss = 0.002 ecutwfc = 30 ibrav = 0 nat = 40 ntyp = 5 occupations = 'smearing' input_dft = 'hse' exx_fraction = 0.25, ! exact exchange fraction screening_parameter = 0.106 ! HSE06 standard screening (in bohr^-1) nqx1 = 1 nqx2 = 1 nqx3 = 1 x_gamma_extrapolation = .true., exxdiv_treatment = 'gygi-baldereschi', / &ELECTRONS electron_maxstep = 300 conv_thr = 1e-06 mixing_beta = 0.5 mixing_mode = 'plain' scf_must_converge = .TRUE. startingwfc = 'random' / ATOMIC_SPECIES Cs 132.9054 Cs_ONCV_PBE-1.2.upf Ag 107.868 Ag_ONCV_PBE-1.0.oncvpsp.upf Cu 63.546 Cu_ONCV_PBE_FR-1.0.upf Bi 208.9804 Bi_ONCV_PBE-1.2.upf I 126.9045 I_ONCV_PBE-1.2.upf K_POINTS crystal 1 0.0000000 0.0000000 0.0000000 2.0000000... Disclaimer: This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited._______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
