Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

Hi Mauro, Sorry for the delay. I am afraid other electrostatic models implemented in QE cannot be coupled with Environ electrostatics, including dielectric solvent. The only exception is for the Martyna-Tuckerman correction for PBCs, which is compatible with Environ. Apart from this, 2d

[QE-users] Computing frozen phonons for a ferromagnetic system

Hi all, I’m trying to compute phonons by the frozen phonon approach of a ferromagnetic system. I’m not exactly sure how to go about it. I’m planning to converge a unit cell of 20 atoms using the starting_magnetization option. Then I will use Phonopy to generate a set of 80-atom supercells

[QE-users] Errors reading psudopotential files, "not a valid URI"

I’m a QE “newbie” trying to run QE version 6.4.1, on a Windows 10 workstation. When I try to run pw.exe, I keep getting the following error: Program PWSCF v.6.4.1 starts on 27Jul2020 at 13:15:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation

Re: [QE-users] Dist.x

Hi Regina, Dist.x can read the standard pw.x input. Just use the same input file you used in the pw.x calculation and it should work. Best regards, Michel Marcondes Postdoctoral Research Scientist Universidade de Sao Paulo Departamento de Fisica dos Materiais Instituto de Fisica Sao Paulo,

[QE-users] Dist.x

Dear users, I am trying to use the “dist.x” tool, but I am not being successful. I made the input following the instructions that were in the header of the pwtools/dist.f file: "4 4 8.1373549243 0.0 4.64457064033418 0. 0. 0. ATOMIC_POSITIONS {angstrom} Cd 0.0 2.471758676

[QE-users] Modifying the NSX?

Hi everyone, I'm trying to do a relaxation calculations with 15 atom types, however, I run into the error ntyp too large, increase NSX I understand you have to change the error condition to to be larger than 10 and recompile QE in order to avoid this error and run the calculation. However are

[QE-users] Bands Coordinates do not Match

I'm trying to do a bands calculation of a material with monoclinic structure and P21/m space group. In the input file, I specify the path as follows: 0.00 0.00 0.00 30 !Gamma 0.50 0.00 0.00 15 !Y 0.5421686747

Re: [QE-users] Problem with hp.x for f-metals

Great! Thanks, Iurii, I will try these suggestions and let you know. By the way, for a unit cell with 4 atoms, I was able to find the Hubbard U using the previous input settings I shared with you, the problem merely happens for a 32 atoms supercell. The PP is from Opium code, I can try the other

Re: [QE-users] Problem with hp.x for f-metals

Dear Mona, > "When you use linear response theory to determine U, in DFPT there is a > metallic correction at q=0 that is proportional to the inverse of DOS at the > Fermi level. (Rev. Mod. Phys. 73, 515 (2001)) and if the Fermi level is too > small, the Fermi energy shift in DFPT will be

Re: [QE-users] Problem with hp.x for f-metals

Dear Abhirup; I have faced the same problem, but for a magnetic insulator; However the nature of the problem is similar. Please see example 02 in QE for hp.x : "When you use linear response theory to determine U, in DFPT there is a metallic correction at q=0 that is proportional to the

Re: [QE-users] Not geeting enough bands

Hi, Use nbnd (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm252) flag in your input. Bests, On Mon, Jul 27, 2020 at 5:35 PM Poonam Kaushik wrote: > Dear QE Users, > Is there any specific reason for not getting enough bands in the > system for any material. > > Warm regards, > Poonam

Re: [QE-users] Not geeting enough bands

You’ll get this error message if nbnd is less than half the number of valence electrons. Best, Michal Krompiec Merck KGaA On Mon, Jul 27, 2020 at 1:04 PM Poonam Kaushik wrote: > Dear QE Users, > Is there any specific reason for not getting enough bands in the > system for any material. > > Warm

[QE-users] Not geeting enough bands

Dear QE Users, Is there any specific reason for not getting enough bands in the system for any material. Warm regards, Poonam Sharma - Poonam Sharma Research Scholar Department of Physics Indian

Re: [QE-users] Xspectra_error

Dear Marzouk, To perform XANES simulation, you need to extract the initial core wavefunctions from your absorbing atoms. I think that's the reason of the error. To do that task, you'll need to build a pseudopotential with GIPAW reconstruction (using ld1.x), and then to use a script that can be

Re: [QE-users] Problem with hp.x for f-metals

Dear Abhirup, > calculation = 'relax' The HP code must be run after a SCF calculation, i.e. calculation = 'scf'. > input_dft = 'PBE' No need to specify this in the input > degauss = 0.05 This is too large, try degauss = 0.02 > conv_thr = 1.0D-6 This is too large, try e.g. conv_thr