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 <[email protected]> on behalf of Levi Keller <[email protected]> Sent: Saturday, July 14, 2018 1:10 PM To: [email protected] 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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
