Dear Dario, Thanks for yor reply, actually for the first time I am doing this simulations, please kindly have a look on the attached snapshot of my directory. I think, I did not generate at least 450 Lanczos iterations, I don’t have an idea how to do? But first I run the PW.x, successfully followed by turbo_lanczos.x (stage one) and then again the stage 2, and finally, got error in the turbo_spectrum.x. Kind Regards Habib Ullah Ph.D Student in Renewable Energy, Environment and Sustainability Institute, College of Engineering, Mathematics and Physical Science, University of Exeter, Penryn Campus, Penryn, TR10 9FE, UK phone; +44(0)1326259320 Phone +44 (0) 7540652183 Email; hu...@exeter.ac.uk<mailto:hu...@exeter.ac.uk> web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of dario rocca Sent: 18 August 2016 11:05 PM To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] Error in turbu_spectrum.x Dear Ullah, you are mentioning an error in the postprocessing. Did you generate at least 450 Lanczos iterations with the turbo_lanczos.x code? Best, Dario On Thu, Aug 18, 2016 at 2:49 PM, Ullah, Habib <hu...@exeter.ac.uk<mailto:hu...@exeter.ac.uk>> wrote: Dear All, I'm doing simulation for the absorption spectrum of CH4 using; turbo_spectrum.x. I read the paper provided in the TDDFPT section of QE (turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory). However, I am getting an error in the running of turbo_spectrum.x (see output below). Parallel version (MPI), running on 7 processors R & G space division: proc/nbgrp/npool/nimage = 7 Reading 5 Lanczos steps for direction 1 450 steps will be considered %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine tddfpt_calculate_spectrum (1): Error in Itermax0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I read the forum but could not found similar issue that is why posting. My input is! &lr_input prefix='ch4', outdir='/home/ISAD/hu203/habib/espresso-5.0.3/TDDFPT/Examples/CH4/', itermax=10000 itermax0=450 extrapolation="osc" epsil=0.01 end=3.50d0 increment=0.001d0 start=0.0d0 ipol=4 / _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
