[QE-users] TDDFPT - EELS: restart generates NaNs

[Timrov Iurii]

Dear Levi,

We have fixed the bug in turboEELS in the development version of Quantum ESPRESSO. Please see the changes at QEF/q-e.git in GitLab (commit 0d8ac8ee):

https://gitlab.com/QEF/q-e/commit/0d8ac8eedee8b89ed7db8498d1c3480671416819

You may implement these changes in QE 6.3 and continue your calculations. Please let us know if you encounter any problems.

Best regards,
Iurii

--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
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 Timrov Iurii <iurii.timrov at epfl.ch>
Sent: Tuesday, July 17, 2018 3:04 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] TDDFPT - EELS: restart generates NaNs

Dear Levi,

Thanks for reporting about the problem! It seems to be a bug in the ultrasoft case only. We will investigate it and revert to you as soon as we fix it.

Best,
Iurii

--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
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 Levi Keller <levi.keller at helsinki.fi>
Sent: Saturday, July 14, 2018 1:10 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] TDDFPT - EELS: restart generates NaNs

Hello:

Upon restarting a turbo_eels.x calculation, I noted that the value of z1
was oscillating between 1+0i and NaN + NaNi, while alpha,beta,gamma =
0,NaN,0 for all iterations after the first.

In the first iteration after restarting, alpha = 0, beta=  gamma = 31.15
~= ecutwfc/2, and z1=1+0i

my pw.x input in

&CONTROL
   calculation = 'scf'
   prefix='d100',
   pseudo_dir = '../../pseudo/',
   nstep =  55,
   etot_conv_thr = 1.0E-7,
   outdir='d100/'
  /
  &SYSTEM
     ibrav=  2
     celldm(1) = 9.71187
     nat= 2
     ntyp= 2
     nbnd = 8
     occupations  =  'fixed',
     ecutwfc=60.0,
     ecutrho=400.0,
  /
  &ELECTRONS
     diagonalization='david'
     mixing_mode = 'plain'
     mixing_beta = 0.7
     conv_thr =  1.0d-12
  /
ATOMIC_SPECIES
   Li  6.941  Li.pbe-s-rrkjus_psl.0.2.1.UPF
   Cl  35.453 Cl.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS alat
   Li 0.5 0.5 0.5
   Cl 0.0 0.0 0.0
K_POINTS automatic
   8 8 8 1 1 1

and my turbo_eels.x input is

&lr_input
   prefix = 'd100',
   outdir='d100/',
   restart_step=250,
   restart=.true.
/
&lr_control
   itermax=1000
   q1=3.25626
   q2=0
   q3=3.25626
/u

let me know if you need any other diagnostic information. I am running
qe-6.3MaX on 60 cpus on a system employing SLURM.

Levi Keller
Helsinki University

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