Re: [QE-users] Fermi energy shift in band structure

2024-02-29 Thread PRASAD SANKALPA WANNINAYAKA
On Sat, Feb 24, 2024 at 9:36 PM PRASAD SANKALPA WANNINAYAKA < 2019s17...@stu.cmb.ac.lk> wrote: > Dear QE users, > > I'm new to QE. I'm studying the band structure of ilmenite. To plot the > band structure, I have performed band structure calculations. However, the > fermi energy has shifted

[QE-users] Fail in using bands.x

2024-02-29 Thread wangzongyi via users
Dear all Thank you for your help last time. I am trying to run the example given in QE tutorial 2022 by using QE7.2, but I meet some problem. My input file is: prefix = 'si' outdir = 'out/' filband = 'bands.dat' lsym = .false. / and the file I sbatch task to the cloud

Re: [QE-users] Fail in using bands.x

2024-02-29 Thread Abiodun Odusanya
Hi, Try to reduce the number of processors assigned to the job and retry. I don't think you need 128 processors for bands calculations. Abiodun Odusanya Graduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411 On Thu,