Re: [QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA

Hi Look at dojo pseudo you might find what you need. http://www.pseudo-dojo.org/ good luck.. Cyrille Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)

[QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA

Dear all, I have been trying to get a fully relativistic Norm Conserving LDA pseudopotential for Tungsten(W). The pslibrary versions 1.0.0 and 0.3.1 does not have for Tungsten(W). The pseudopotentials generated from abinit and SG15 by D. R. Hamann contains only PBE. Can anyone give me a link

[QE-users] vc-relax fixing ibrav

Dear QuantumEspresso user, I would like to optimize the cell parameters of a molecular crystal by keeping the bravais lattice as ibrav=6 (i.e. dim(1)=a=b dim(3) = c/a and all angles are 90º) However I could not find a keyword that preserves the a = b relation. Is any option to keep the cell

[QE-users] Ferromagnetic Superconductivity in QE

Hello, I recently began implementing the PHonon code to calculate electron-phonon coupling, from which the superconducting critical temperature is predicted. One compound of interest is ferromagnetic, for which the conventional BCS theory is insufficient. I am able to include spin-polarization in

Re: [QE-users] Crystallographic group determination

Hi, I'm not sure to understand your question, but if what you mean is that the primitive cell of Ga2O3 has all angles different from 90º, this is the normal situation for any monoclinic centered lattice. In fact there is still symmetry there; you will see that two of the primitive unit cell

Re: [QE-users] Symmetry Operations in Reciprocal Space

A follow up question: I used two different systems with the same point group symmetry. I used the same density of the Monkhorst Pack grid of 8x8x6. But the resultant number of reduced k vectors when using nosym=.false. and noinv=.false. are different? As mentioned in the previous post, I am