[Pw_forum] Esm bc2 SCF Convergence issue

Dear all, I am facing scf convergence problem while doing a calculation on a slab interface by using esm_bc=bc2 .The scf does not converge after 100 iteration .I have given 14 angstrom vacuum in my slab. Here I am providing my input file details. Kindly correct me if something needs to be changed

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

Dear Stefano and Pang, Thank you very much for your advices. I reduced to 10 atoms, then it converged well. But when I enlarged to 40 atoms, it cannot converge with the same parameters of 10 atoms. I then made a little change about the lattice parameters: Sr (0, 0, 0) -->

[Pw_forum] U parameter for d and f simultaneously

Dear All. I would like to know, please, whether it is possible to use DFT+U with U for d and f orbitals (for example, of Yb) simultaneously. Thank you, Juliana Morbec Postdoc University of Chicago ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] no minima energy and Illegal instruction: 4

Dear all, I have run pw.x (QE v5.02) to find the lattice constant of the bulk Pb(Mg1/3Nb2/3)O3 at which Etot is minima. I started with lattice constant equal to 7.00 a.u and then I gradually increased the lattice constant up to 10.00 a.u without reaching to the minimal energy. For lattice

Re: [Pw_forum] PDOS output for spin-orbit calculation

Thank you for your swift reply. I tried looking through the input file description, and I did not understand exactly what I was reading. I was under the impression that the section titled "Orbital Order" was only for non-spin orbit calculations. I think my understanding of total angular

Re: [Pw_forum] PDOS output for spin-orbit calculation

Hi Hank, In the end of projwfc input filediscription you can find enough usefull information about the order of mi states. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html Also you should know in the presence of SOC the PDOS is some how more complicated and spherical

[Pw_forum] Fwd: entropy for CNT molecules

Dear all, I am trying to compute the entropy change for CNT molecules over a metal surface. I found online that with the QHA package one can compute the vibration entropy using FQHA.x. However, I could not find proper documentation in order to know the input parameters. I was wondering if someone

[Pw_forum] PDOS output for spin-orbit calculation

Dear Users, I'm having some difficulty understanding the what the output files from projwfc.x are actually showing. I've searched through the forum and couldn't find a very informative answer regarding this question. The projwfc.x input file documentation is not very helpful either, but

Re: [Pw_forum] MD5 check sum

Dear Oliver, Thanks a lot for your reply. It was annoying me too. But I coludn't find the source to the problem. -Aditya On Thu, Oct 8, 2015 at 10:03 PM, Oliver Albertini wrote: > I saw this binary output when I did not specify the complete path for the > pseudopotential

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

I would give a shot to local-TF, mixing-beta not too small (~ 0.3). is it a metal ? does increasing degauss help ? is this an instability related to the occupation of the U-projectors ? does it converge if you if you remove U ? does the fcc cell with 10 atoms converge ? stefano On 09/10/2015

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

Dear Zhao The most efficient way is reducing the mixing_beta, you may try 0.1 -0.01 or even smaller if you can afford the CPU time. Is 50 enough for O? You may check it, the smallest value usually is given in the PP file. A personal experience is that do not use semi-core PP. I do not