Thank you for your time. Please let me know if you find anything. I will try QE-7.2 as well.
Regards ________________________________ From: Timrov Iurii <[email protected]> Sent: Friday, June 30, 2023 2:16 PM To: Elio Physics <[email protected]>; Quantum Espresso users Forum <[email protected]> Subject: Re: Turbo_eels.x crashing for bulk MoS2 Ok thanks! Please try also QE v7.2 just to be sure. Greetings, 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: Elio Physics <[email protected]> Sent: Friday, June 30, 2023 6:12:46 PM To: Quantum Espresso users Forum; Timrov Iurii Subject: Re: Turbo_eels.x crashing for bulk MoS2 Dear Iurri, Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed. regards ________________________________ From: users <[email protected]> on behalf of Timrov Iurii via users <[email protected]> Sent: Friday, June 30, 2023 12:05 PM To: Quantum Espresso users Forum <[email protected]> Subject: Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear Elie, Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment). Cheers, 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 <[email protected]> on behalf of Elio Physics <[email protected]> Sent: Friday, June 30, 2023 3:59:37 PM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source turbo_eels.x 0000000001007713 Unknown Unknown Unknown libpthread-2.19.s 00007FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 0000000000A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 000000000069F071 summary_ 266 summary.f90 turbo_eels.x 00000000005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 000000000045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 000000000040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 000000000040B822 Unknown Unknown Unknown libc-2.19.so 00007FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 000000000040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil
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