[QE-users] Turbo_eels.x crashing

[Iurii TIMROV]

> ecutwfc=0


The kinetic-energy cutoff cannot be zero.


Try the QE input generator and then adjust the input to your needs (add noncolin=.true., lspinorb=.true. etc.):

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


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 <elio-physics at live.com>
Sent: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing

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 <users-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at lists.quantum-espresso.org>
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
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 <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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