Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
&control
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
&system
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
&electrons
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
&ions
ion_dynamics ='bfgs'
/
&cell
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
________________________________
From: users <[email protected]> on behalf of Iurii
TIMROV via users <[email protected]>
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum <[email protected]>
Subject: Re: [QE-users] Turbo_eels.x crashing
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 <[email protected]> on behalf of Elio
Physics <[email protected]>
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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