Re: [QE-users] Regarding bands Calculation

It should be filband not fillband in your bands.x input. Best, Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea minkyup...@ulsan.ac.kr +82-52-259-

Re: [QE-users] Running sub-routine v_of_rho

Dear Lorenzo and Paolo, Yes, I recompiled the code correctly this time and it seemed to have worked. Thanks for all the inputs.On an ending note, I wanted to know if you had any thoughts on the magnitude of exchange and correlation parts. Here's a value that I obtained: Exchange contribution: -161

Re: [QE-users] Optimizing QE Install

A bad compilation, may reduce performance by a factor 2, not 10. On the other hand hardware matters, CPU clock, CPU ability to sustain that clock for long periods of time, amount of L1, L2 and L3 cache, RAM access speed, disk speed. All these factors matter. Anyway, you can easily grab a free s

[QE-users] Optimizing QE Install

Dear all, I am able to successfully install parallel QE and get everything to run smoothly, however after testing against an install on an externally maintained cluster I'm finding my speed to be slower by a factor of 5-10x when keeping the system, core number, QE version, etc. the same.

Re: [QE-users] a problem related to the electric field calculations

Dear Samare, You are performing 'scf' calculation for Ti-doped Fe2O3 under electric field. This gives only the electron's response to the field. If you are interested in ions response (and in fact the ion-electron response) , you may need to use 'relax'. Of course make sure to relax the zero fi

Re: [QE-users] a problem related to the electric field calculations

Dear Mostafa Youssef, Thank you a lot for your help and guidance. my system is a 2x1x1 supercell of hematite consisting one Ti. the input is as following : &control calculation = 'scf', restart_mode='from_scratch', prefix='save', pseudo_dir='.', outdir='./tmp', lel

Re: [QE-users] 01 PhD position available in ab-initio non-linear spectroscopy

Dear Students, Just a gentle reminder, in case you forgot to apply... Regards Sitangshu On Thu, 31 Dec 2020 at 1:58 PM, Sitangshu Bhattacharya < sitang...@iiita.ac.in> wrote: > Dear students! > > There is a PhD position available in the area of ab-initio nonlinear > spectroscopy. > > Applicatio

Re: [QE-users] a problem related to the electric field calculations

Dear Rostami, As I explained in a recent thread, the raw dipole printed out by pw.x is not meaningful. One needs to post-process the results. Please see here: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39910.html Few other observations: 1- Your k-points mesh does not look co

Re: [QE-users] Regarding bands Calculation

You should also attach the output, and all the previous steps (scf, nscf). As far as I can tell, it could just be that you did not run pw.x before. cheers -- Lorenzo Paulatto - Paris On Jan 23 2021, at 11:46 am, Satyasiban Dash ph19d005 wrote: > Dear members, > I am traying to calculate the ban

Re: [QE-users] Regarding bands Calculation

#!/bin/bash #PBS -o logfile.log #PBS -e errorfile.err #PBS -l walltime=24:00:00 #PBS -l select=10:ncpus=10 #PBS -l pmem=20GB tpdir=`echo $PBS_JOBID | cut -f 1 -d .` tempdir=$HOME/scratch/job$tpdir mkdir -p $tempdir cd $tempdir cp -R $PBS_O_WORKDIR/* $tempdir ### pref='aiida'

[QE-users] Regarding bands Calculation

Dear members, I am traying to calculate the band structure but it was crash ,I am attaching the band,x input file please take a look and suggest. Thank You. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quan

Re: [QE-users] Running sub-routine v_of_rho

Did you recompile le code after changing it? -- Lorenzo Paulatto - Paris On Jan 23 2021, at 7:27 am, Shivesh Sivakumar wrote: > Dear Lorenzo, > > Thank you very much for the hint. I have narrowed down the parameters that > I'm looking for in the file electrons.f90. I've also made required > mo