Re: [QE-users] Regarding bands

Thank you for your response. On Thu, 28 Apr, 2022, 5:57 pm Giuseppe Mattioli, < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Satya > > Like Giovanni, I also don't know why you don't obtain what you expect. > But I want to offer my own penny to the discussion. > > 1) Due to the well known effect

Re: [QE-users] Regarding bands

Dipole correction might certainly being a point, also given that you are considering a polar system. So you could try to share in/out files including dipole correction. Moreover, you should also try to understand whether or not the metallicity you find is a spurious effect or not. Try, for

Re: [QE-users] Regarding bands

> On 28 Apr 2022, at 14:27, Giuseppe Mattioli > wrote: > >  > Dear Satya > > … > 4) Such a strongly polar surface in contact with a non-polar Si surface may > induce a huge interfacial charge transfer, even enhanced by delocalization > errors mentioned above, or can lead to significant

Re: [QE-users] Regarding bands

Dear Satya Like Giovanni, I also don't know why you don't obtain what you expect. But I want to offer my own penny to the discussion. 1) Due to the well known effect of delocalization errors in GGA-DFT, the band gap of Si is generally reduced to around 0.6 eV. The reduction involves

Re: [QE-users] Regarding bands

Yes . Thank you for the clarification. I am trying to match (0001) surface. But I have observed upon relaxing ZnO loosing its symmetry and this may be due to the polar surfaces but experimentally we do observe a band gap. I have also tried dipole correction but results are same. But if I remove Si

Re: [QE-users] Regarding bands

Dear Satya, it is not that easy (at least for me) to provide an answer to your question using the data you have provided. Maybe the output files (of scf and bands) and a plot of your band structure might help to infer if there is any issue in your calculation. However, before wondering

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

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

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'