Re: [QE-users] hp.x - appropriate way to handle single dopant

Dear Dr. HOUARI, Thank you for your reply. I did not correct the band gap in any system. I am hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to S-3p, I can capture the physics better. In this pursuit, some V parameter might also be an option. But this is not the problem I am fac

Re: [QE-users] hp.x - appropriate way to handle single dopant

Of course, I fully agree with you !Either you go with a 64 atoms cell (3.125 % doping) calculation which could take several weeks ... or just assume that the parameters obtained from 8 atoms unit cell (25% doping) are good enough and use them in the super cell. For the U parameter, it could be s

[QE-users] Web site issue

Hi, I would like to ask some Quantum ESPRESSO website administrator to help me. Unfortunately, trying to download QE on a new computer, I misspelled the passwd maybe too many times (3 or 4). Now I'm locked and I cannot access the website anymore. The odd thing is that trying to access the site fr

[QE-users] [SPAM] pw.x k_points problem

Hello all, I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find the 'total energy' and the 'force' are different between 'k_points gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters are consistent. I wonder why there is a large error between them. B

Re: [QE-users] [SPAM] pw.x k_points problem

Can't be. PLease provide your input and output Paolo On 22/05/2024 18:02, 凉言 via users wrote: Hello all, I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find the 'total energy' and the 'force' are different between 'k_points gamma' and 'k_points {automatic} 1 1 1 0 0 0

Re: [QE-users] Re - K_POINTS problem of band_interpolation.x

Your file contains CR/LF spurious characters. I am not 100% sure, but 99%, yes. Paolo On 19/05/2024 07:06, 赵帅 wrote: Non si ricevono spesso messaggi di posta elettronica da zhaosh...@cqut.edu.cn. Informazioni sul perché è importante

[QE-users] ?????? [SPAM] pw.x k_points problem

I provide them in the attached files.Thanks! 1158405...@qq.com   -- -- ??: "Paolo Giannozzi"

[QE-users] Reg. surface absorption energy

Dear all, I need to calculate the adsorption energy of Cl- ion on the ferrite (bcc) phase on the (100) plane. My supercell of ferrite (2x2x2) consists of 16 Fe atoms. My question is:1. How to attach this Cl- ion on the surface?2. Should the lattice parameter of ferrite be changed to accommodate C