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

Hi Iurii, Thanks for your prompt reply. Here they are: 1.PW -- &CONTROL title = 'POSCAR_Ce_alpha_supercell' calculation = 'relax' restart_mode = 'from_scratch' outdir =

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

Dear Oliviero, a question related to this discussion: if I use Environ just to add the solvent effect and ESM for the electrostatic, how should I evaluate the electrostatic potential at the center of the vacuum region? Should I use pp.x? Or also in that case environ generate the cube files with the

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

Could you provide the input and output files for PW and HP calculations? Greetings, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/2653

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

Hello, I am trying to compute Hubbard U using hp.x for Cerium, however, it seems that after few iterations the code stopped with the following message: atom # 1 q point # 1 iter # 395 Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07 WARNING: The Fermi energy shift is too

[QE-users] relaxation calculation not converging

Hello, I am performing a relaxation calculation on a tungsten nitride catalyst with molecules that are adsorbing on its surface. My system is difficult to converge, and since I added the adsorbed molecules it has not been converging (scf calculations converge, it's just the relaxation calculation)

[QE-users] looking for someone to perform calculations

Hello, I am looking for someone that is skilled in quantum espresso and that can model CH4 conversion to C2H4 on a tungsten nitride catalyst (find the adsorption energies of the intermediates on the slab, find the reaction pathway, the activation barriers and the reaction energies). It is going to

Re: [QE-users] Regarding el-ph coupling constant and superconducting transition temperature

Dear Quantum Espresso users I was wondering if anybody knows how to find the electron-phonon coupling constant for Al. I shared my question before, however still didn't get any idea or comment. This is a gentle reminder. Thank you very much, From: users on

[QE-users] Unexpected KNL MCDRAM cache size 269156352, Unexpected KNL MCDRAM cache size 269156352, Abort(1) on node 35 (rank 35 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35

Hello, We have Intel(R) Xeon Phi(TM) CPU 7210 @ 1.30GHz processor and we want to run quantum espresso 6.5 with Intel(R) MPI Library for Linux* OS, Version 2019 Update 8.  We are using Slurm Workload Manager and when we want to submit a job in three nodes and using 192 cores (64x3 ), we encount

Re: [QE-users] pw.x Bands Calculation not Converging for Ba4Sn9Bi3

1, As degauss has quite an effect on the band energies (and 0.1 is fairly large), i suggest you check its effect for a smaller test system (with similar elements). 2, When you change the no. of k points do you mean the SCF run? I think that convergence is better when both cut-off energy an

[QE-users] Error while giving make gipaw - Reg

Dear all, When I was given the "make gipaw" command I found the following errors as below. I couldn't find the source of it. Please do the needful. sky@sky-Lenovo-B460e:~/q-e-qe-6.5$ make gipaw test -d bin || mkdir bin ( cd clib ; make TLDEPS= all || exit 1 ) make[1]: Entering directory '/home/s

[QE-users] Wrong position of fermi level in bulk Cr2O3

Hello dear experts, Hope you are doing well. I was trying to calculate the DOS in hexagonal Cr2O3, the DOS is coming very well with a bandgap of 3.09, but the problem is the Fermi level is at the edge of LUMO whereas I've observed that it should be at HUMO edge in few already published papers. I u

Re: [QE-users] Thermal trap ionizations energy evaluation

Dear Timofey Yes the compensation is between the Hartree term and the Ewald sum works independently from the functional. Hopefully energy values should not be completely different, just small differences which should decrease with the distance. About using the Makov-Payne corrections directl

Re: [QE-users] Wrong position of fermi level in bulk Cr2O3

Thank you so much sir for the clarification. Actually I am interested in performing adsorption on Cr2O3 slab, so before forming a surface I wanted to check the bulk unit cell, so that I am assured that I will be choosing the appropriate bulk structure for slab formation. And for adsorption part,

Re: [QE-users] Wrong position of fermi level in bulk Cr2O3

I am not sure I have understood what the problem is. If all you need is the plot of the density of states and want to set in the plot the position of the Fermi level, my suggestion, this being an insulator, is to avoid to indicate a value for the Fermi level, just put a VBT ( valence band to