[QE-users] Turbo_eels.x crashing for bulk MoS2

[Timrov Iurii]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics at live.com>
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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