[QE-users] Turbo_eels.x crashing

[Iurii TIMROV]

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