Dear QE users
I need fully relativistic pseudo potential of W for SOC calculations.
please help me out
--
Regards
*Dr. Kulwinder Kaur*
*National Postdoctoral fellow Department of Physics**Indian Institute of
Technology Madras*
*Chennai- 600 036*
__
Dear Thomas,
Thank you very much for your comments and suggestions.
You are right the PBE pseudos from http://www.vlab.msi.umn.edu/
resources/repaw/index.shtml contains f-states, but not the LDA ones (I
noticed this simply by looking for f-states within the pseudo files). So
let me double check, sh
Dear QE USERS,
I am trying to reproduce the phonon dispersion with LO-TO splitting of
graphene by using quantum espresso code.
To get LO-TO splitting, I have added epsil=.true. as well as
zeu=.true. in the input file of ph.x. and calculated the phonon modes
at q=0 (gamma point).
Then I have u
Dear Mohammed,
it's hard to give a general advice also because I didn't do many
calculation with rare earth elements. Just checking the headers of the
pseudos from the vlab side it seems both pseudos (LDA and GGA) have the
same states in valence (l_max=3, number_of_wfc=number_of_proj=8). Did
Dear Expert,
Here I attached two input files for hexagonal boron nitride (hBN)
*hBN1_relax.in* and *hBN2_relax.in*. For *hBN1_relax.in* I'm getting the
following error "*Error in routine sym_rho_init_shell (4): lone vector*"
(output file is also attached below *hBN1_relax.out*) but for
*hBN2_
Dear Barnali,
There is no LO-TO splitting in graphene, or more precisely, it is zero.
Kind regards
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 30 Nov 2017 3:59 pm, "Barnali Bhattacharya"
wrote:
Dear QE USERS,
I am trying to reproduce the phonon dispersion with LO
