Re: [Pw_forum] relaxation of doped system

DearGiuseppe: Thanks for your response, I use Ver.5.3.0 of QE and GGA in the form of PBE. About the type of pseudopotential, I use PAW from THEOS, according to the website it said that PAW type is widely tested and no error is reported. I study some paper which is experiment, they dope with Ag

[Pw_forum] London Dispersion force: DFT-D2

Hi all, I'm trying to account for the energy contribution of London dispersion forces on the total energy of a hydrazine-nickel system. Could someone please assist me as to how to account for London dispersion forces with QE or essentially how to do a DFT-D2 calculation with the the aim of

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

On Apr 28, 2016, at 4:42 PM, Fabricio Cannini wrote: > 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 >>>

Re: [Pw_forum] relaxation of doped system

Dear Yao-Hong it is difficult to say much without seeing any detail of your calculation (version of the code, method, functional, pseudopotentials, ...) > My question is should I do the vc-relax again after doping? Yes, you should do it. And sometimes you should also check the stress tensor

Re: [Pw_forum] dvscf values in reciprocal or direct space

Dear Vahid, they are written in direct space, in the basis of the pattern (unless you use the dvscf_star input variables, which allow you to specify patterns or Cartesian basis). They are nevertheless complex numbers, at Gamma they can be chosen Real, but I'm not sure this is enforced. On

Re: [Pw_forum] DOS at specific K points in Brillouin Zone

On 01/05/2016 10:33, Kanak Datta wrote: > > In projected density of states calculation, how can I calculate DOS at > specific K point say, Gamma, M and other symmetry point in the > Brillouin zone? > > Dear Kanak, you can do in two ways: 1) do a NSCF or band calculation with only one k-point,

Re: [Pw_forum] DOS at specific K points in Brillouin Zone

To compute the total dos you just perform an nscf pw.x calculation with an n1xn2nx3 grind in the Brillouin zone. To compute the DOS at specific k-points you can perform the nscf calculation at specific k-points in the BZ (e.g. re-diagonalize the Hamiltonian at just one k-point), followed by