Re: [QE-users] Fail to generate my pseudopotential

It is a problem of some old versions of gfortran. Paolo On 17/02/2024 03:05, wangzongyi via users wrote: Dear all I am trying to generate my pseudopotential under the guide of QE's website *https://dalcorso.github.io/pslibrary/pslibrary_help.html.*  I first print   '*./configure*' under

[QE-users] Fail to generate my pseudopotential

Dear all I am trying to generate my pseudopotential under the guide of QE's website https://dalcorso.github.io/pslibrary/pslibrary_help.html. I first print './configure' under the directory of /public3/home/scg9084/wzy/qe-6.6 after the program is finished, I entered'make dir'

Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso

Dear Omar Ashour, thanks for your valuable suggestions. yes, I'm using U values obtained by linear response calculation. And I have performed relaxation calculations for the structure. I found that there is an issue can anyone know about this, can you please explain this? "When performing DFT+U

Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso

I have not checked your input files but here are a couple of thoughts based on your opening paragraph. Hybrid functionals usually lead to larger band gaps compared to semi-local functionals like PBE. You should compare to a reference using PBE+U. Use ortho-atomic projectors for DFT+U. How did you

[QE-users] optical properties with ultra-soft pseudopotential

?? ??), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://pr

Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table

On 2/14/24 18:22, Karkee, Rijan wrote: Hi Paolo, I am using the latest version of QE (7.3). you are right, the latest released version (7.3) has the same problem. The current development and soon-to-be-released stable version should work Paolo -Rijan

Re: [QE-users] Confusion about the meaning of energy in the calculation of QE ground state

As far as I know, total energy is the summation of different energies e.g kinetic energy (one electron contribution), Hartree energy (potential energy between e and mean field), XC energy, Ewald energy ( potential energy in nucleus),,,in your output file you can get all of these values including

[QE-users] Confusion about the meaning of energy in the calculation of QE ground state

Dear All, The QE version I use is 7.1. In the calculation of the ground state of the iron atom, my main atomic structure parameters are as follows CELL_PARAMETERS {angstrom} 2.8342851 0 0 0 2.8342851 0 0 0 2.8342851 ATOMIC_POSITIONS {crystal} Fe0 0 0 Fe 0.5 0.5 0.5 I got a total energy output

Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso

Dear Dr.Giovanni Cantele, Thanks for your reply, I'm using the DFT + U method for calculations. I'm following the materials project site as the base reference for the structure. that bandgap value was obtained from the references that follow the hybrid density functional method. I have attached

Re: [QE-users] Too few bands

Hi, it could be worth signing messages with name and affiliation. There are many checks in QE at runtime, that print quite self-explanatory errors, the one you mention is an example, it seems. The reason why pw.x seems to complain is that you're trying to parallelize the code using -ndiag, but

Re: [QE-users] Too few bands

Use 'pw.x -nd 1'  to run your calculation I think that you should read the documentation... On 16/02/2024 13:00, wangzongyi via users wrote: Dear all Thank you for your help, after revise my scf.in file, I am facing another problem, the program told me that I have too few bands: Error in

[QE-users] Too few bands

Dear all Thank you for your help, after revise my scf.in file, I am facing another problem, the program told me that I have too few bands: Error in routine check_para_diag (4): Too few bands for required ndiag what should I do. This is my Si.scf.in file calculation='scf',

Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso

Dear Prasad, there are not sufficient data to understand what's happening. 1) DFT systematically underestimates band gaps, to what extent depends on the material. If this is the case there is nothing to do unless moving to other approximations that at least partially solve this problem

Re: [QE-users] Si.scf

Dear ??? I believe you should write "ATOMIC_POSITIONS alat"  instead of "ATOMIC_POSITIONS(alat)" HTH, L. On 16/02/2024 10:35, wangzongyi via users wrote: Dear all I am new to QE, I have just tried to test my first calculation file by using QE6.6. However, the program broke down, I don't

[QE-users] Fwd: under estimate the bandgap in Quantum espresso

Dear QE users, I am studying the electronic properties of FeTiO3 using QE when calculating the band structure using 'bands.x' calculation. I obtained the bandgap as 0.01eV but according to references that value is 2.54 eV. i need to know why this is happening. Thank you Best regards Prasad

[QE-users] Si.scf

Dear all I am new to QE, I have just tried to test my first calculation file by using QE6.6. However, the program broke down, I don't what happened, could you please help me? my input file is calculation='scf', restart_mode='from_scratch', prefix='si', pseudo_dir='./' outdir='../tmp/', /