[Pw_forum] QE-5.1.2: NEB.X Crashes with MPI errors

Dear All, I'm trying to submit a NEB calculation on the Mn3/4Co1/4PO4 system to calculate the Lithium energy barrier for diffusion. The baseline calculation on MnPO4 went fine. Inserting the cobalt atoms neb.x crashes during the calculation on the second image. No error is printed in the log but

[Pw_forum] AiiDA released - a new platform for materials' informatics

Dear Quantum ESPRESSO users, we are happy to announce that AiiDA - a materials' informatics Python platform to manage, store, organize, query and share large amounts of data, calculations, and workflows - has been recently released and can be freely downloaded from the website

[Pw_forum] cif to pwi

Dear all, please somebody help me get a supercell of 100 atoms in pwi format from the attached cif file. Kind regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. win3.cif Description:

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 14

Re: Pw_forum Digest, Vol 95, Issue 11 ( total magnetization and absolute magnetization quenched) Dear Prof Paolo, Thank you for your swift response. Although I do not completely capture your response " they use different pseudopotentials and k-points" but am optimistic to learn more as to the

[Pw_forum] Raman Spectra

Respected Sir/Mam, I am working on optical properties. I have run dynmat.x file and obtained the output below: # mode [cm-1][THz] IR Raman depol.fact 1 -487.60 -14.6178 37.7287 277.86090.6461 2 -0.00 -0.0.334597.41700.7437

[Pw_forum] Projection of dos on to molecular orbitals

Dear QE users, I want to project the density of states of complete system (molecule adsorbed on a surface) on to molecular orbitals of adsorbate and find population of different molecular orbitals. If I understood correctly there is an post-processing tool molecularpdos.x in quantum ESPRESSO v

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11

On Mon, Jun 15, 2015 at 10:56 AM, Yusuf Zuntu wrote: Input files for relax and scf attached. > they use different pseudopotentials and k-points P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy hone +39-0432-558216, fax

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11

Topic: total magnetization and absolute magnetization quenched. Dear Quantum Espresso users, Can some one bail me out of this problem. In trying to repeat some calculations of this article "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207;, an unexpected magnetic behavior

Re: [Pw_forum] Bug (or not) with epsil = .false. in PH (trunk version)

On Sat, 2015-06-13 at 16:38 +0100, Samuel Poncé wrote: > Dear all, > > I found out that it was impossible de make a phonon calculation without > calculating the Born effective charge in a semi-conductor even if we set > epsil = .false. > > This is due to the routine prepare_q.f90 that is called