[Pw_forum] error opening xml data file during post processing for Car-Parrinello

Dear QE users: I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over Au111 surface. The first part of control section of the input file is: + title = 'd2tiofeno_b0', calculation = 'cp', disk_io = 'high' pseudo_dir

[Pw_forum] Data arrangement in cube file generated by QE

Dear all, I'm using Quantum Espresso to generate electrostatic potential map in a cube file format, but I'm not sure how the grid data is arranged in the generated cube file. Could any one please help me to understand these data arrangement? Following is the typical format of the cube file

[Pw_forum] spin-orbit coupling in LDA+U calculations

Dear QE users, I am curious whether can we use non collinear spin-orbit coupling in LDA+U calculations? Any suggestion ! Thanks Ram ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

On 28-04-2016 10:00, Filippo SPIGA wrote: > Hello Fabricio, > > On Apr 25, 2016, at 10:46 PM, Fabricio Cannini wrote: >> I'm not sseing 'QE-GPU-5.4.0.tar.gz' on the qe-forge link, and no >> mention of it in 'Doc/release-notes'. Am I missing something ? > > I will upload it

[Pw_forum] 6-month master fellowships for women researchers

Dear pw'ers, this is to alert you of the following initiative (see below), dedicated to women's researchers currently pursuing a master degree, that would like to spend 6 months in a Swiss research group belonging to MARVEL. The fellowships (10 in 2016) are for up to 10,000 CHF each, with

Re: [Pw_forum] Negative phonon frequency for 2D material of Sn (stanene)

Dear Paolo Thank you for your advice! > -18 cm^-1 without Acoustic Sum Rule? it seems to me in an acceptable range of values, not that big. For matdyn.x run, I imposed asr = crystal (I also tried [asr = simple] but, result seems almost same). >for instance:20 20 1 for k-points, 5 5 1

Re: [Pw_forum] Hubbard Correction demo files

Dear Vijay Khanal Many pages should be written to explain why the simplified linear-response DFT+U formulation is not quite suitable for strongly hybridized sp3 materials like silicon or diamond... If you only want to practice around with the U correction you can (carefully) make your way

Re: [Pw_forum] Fw: an issue of dynmat.x

On Thu, Apr 28, 2016 at 6:56 AM, Shaofeng Wang wrote: > forrtl: severe (64): input conversion error, unit 1, file > /home/shaofeng/QEcalculation/CaOH/CaOH.dyn > [...] dynmat.x 0041BA08 readmat_ 282 > dynmat.f90 > these lines tell you

Re: [Pw_forum] Ruthenium fully relativistic pseudopotential

Dear Ram, have a look at the pslibrary 1.0: http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse_package_id=41 There you find fully relativistic PAW and US pseudopotentials for Ru. HTH P.S. Your affiliation is missing. -- Antimo Marrazzo Doctoral Assistant EPFL STI IMX

[Pw_forum] Hubbard Correction demo files

Dear Everyone, I am new to Quantum Espresso. I am trying to see how hybrid functionals better estimate the bandgap of a semiconductor like Silicon. I was wondering, therefore, if somebody could provide me with demo input/output files that involve Hubbard's Correction. Any response would be