Dear Elie, Can you provide please your input file for the pw.x code?
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: users <users-boun...@lists.quantum-espresso.org> on behalf of Elio Physics <elio-phys...@live.com> Sent: Sunday, October 3, 2021 12:21:47 AM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing Dear all, I am trying to calculate the absorption spectrum using the turbo_eels.x toolset . My system is metallic and has noncollinear spin-orbit coupling switched on, which means I cannot use neither turbo_davidson nor turbo_lanczos. For that matter , my turbo_eels input is : &lr_input prefix='pds' outdir='/' restart_step=50 restart=.false. / &lr_control calculator='lanczos' itermax=500 q1=0.001 q2=0.000 q3=0.000 / The code starts by doing an nscf calculation but , right after that, it crashes. Looking at the error file, I found the following: program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2B22A841FB97 #1 0x2B22A841ED90 #2 0x2B22A906091F #3 0x2B22A90B1C76 #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 . . . #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #0 0x2AC6091BCB97 #1 0x2AC6091BBD90 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #2 0x2AC609DFD91F #3 0x2AC609E4EC76 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 Can anyone please let me know how to circumvent this error? Thanks in advance Elie Moujaes Federal University of Rondonia Portyo Velho Brazil
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