[QE-users] (no subject)

[Giuseppe Mattioli]

Dear Mayank Dotiyal
AFAIK epsilon.x works only with norm-conserving pseudopotentials.
HTH
Giuseppe

Quoting Mayank Dotiyal <dotiyal.mayank at gmail.com>:

> Dear QE users,
>
> I am a new user of QE and I have been trying to calculate the dielectric
> function of Silicon using the *epsilon.x. *I am using PAW type
> pseudopotential and PBE functional.
> I ran an SCF and an NSCF calculation with nosym =.true., and noinv =.true.,
> and then using the outdirectory of NSCF calculation, I tried running the
> epsilon.x, but I am getting an error (listed below).
>
> The *input file *for epsilon.x is:
> &inputpp
> outdir = './scratch'
> prefix = 'Si'
> calculation = 'eps'
> /
> &energy_grid
> smeartype = 'gauss'
> intersmear = 0.136d0
> intrasmear = 0.0d0
> wmax = 15.0d0
> wmin = 0.0d0
> nw = 600
> shift = 0.0d0
> /
>
> But I am getting the following error after running the epsilon.x:
>
> *Error:*
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine grid_build (1):
>      USPP are not implemented
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I would be grateful to you if you could help me understand and solve this
> issue.
>
> Best regards,
> Mayank Dotiyal
> PhD Research Scholar
> Materials engineering
> IIT Gandhinagar
> --
> *Regards,*
> *MD*



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>