[Pw_forum] I'm a beginner QE user, please guide me

Dearall I'ma beginner QE user. I want to calculate a scf and relaxation processor for amolecule including 15 atoms that set between two slab of Au. I don't know whetherto run with quantum espresso package or not? And if  it can be done how I construct molecule structure?as well as how does

Re: [Pw_forum] "scf" calculation with "PBE0" hybrid functional

Dear *Prof. Paolo* Thank you for your suggestions. Naren On Sat, Aug 13, 2016 at 12:23 PM, Paolo Giannozzi wrote: > 1. Use Gamma point if you can > 2. Use band parallelization > 3. Use a reduced cutoff for the calculation of the exchange term > (ecutfock, can be

[Pw_forum] Simulations for Metal Oxides Clusters

Dear QE Users, I want to do simulations for isolated molecules and metal Oxides cluester with QE. I searched the forum but could not found the exact answer wheather my below input is correct for this type of simulations or not? Anyone, knows about cluster type simulations not PBC? kind

[Pw_forum] Unit conversion

Please how do l convert Heat capacity in ideal gas constant unit R to Ry/cell and Entropy in Boltzmann constant to Ry/cell Am so sorry if my question is not relevant Thanks Musari A.A Moshood Abiola Polytechnic, Abeokuta, Tel no: +2348033974755 +2348182579380

[Pw_forum] stress- strain curve

Dear all, After scf runs for different strains along zigzag (armchair) directions I found stress tensor for monolayer and bilayer graphene.How can I find young'smodulus for mnolayer and bilayer of graphene? M. Pashangpour PhD. of physics, IIAU, Tehran, Iran.

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Prof. Paolo, I appreciate the effort of the entire QE team especially Dr. Guido and I am not complaining anything but just reporting what I found. Regards, Rolly On 08/13/2016 02:34 PM, Paolo Giannozzi wrote: This is easy to fix, but please take note that I do not appreciate your

Re: [Pw_forum] problem with pp.x: unable to write quantity data

If I remember correctly, you may either extract the charge density and plot it in a single run, or extract the charge density, save it to file, plot it later with a separate utility. Apparently you did the latter, so there is nothing wrong. Paoli Il 08/ago/2016 12:32 PM, ha

Re: [Pw_forum] "scf" calculation with "PBE0" hybrid functional

1. Use Gamma point if you can 2. Use band parallelization 3. Use a reduced cutoff for the calculation of the exchange term (ecutfock, can be reduced from its default value 4*ecutwfc with little loss of accuracy) 4. Experiment with smaller systems. Paolo Il 10/ago/2016 09:01 PM, "Narendranath

Re: [Pw_forum] band structure and band gap using hybrid calculations

The first two questions have been asked and answered over and over again, even recently. Some explanations can be found in file PW/EXX_example/README. Noncollinear magnetization is implemented with hybrid functional. I don't know about spin-orbit, though. Paolo Il 13/ago/2016 12:56 AM, "MSaqlain"

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

This is easy to fix, but please take note that I do not appreciate your attitude to take anything for granted. Every single line of code requires time and effort. Paolo Il 13/ago/2016 07:14 AM, "Rolly Ng" ha scritto: > Dear Guido, > Oh, I just realize that the option