[Pw_forum] Dielectric constant

[Giuseppe Mattioli]

Dear Sohail Ahmad
The error message is quite clear: epsilon.x works only with
norm-conserving pseudopotentials (NCPP), while you are using
Vanderbilt's ultrasoft pseudopotentials (USPP).
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Sohail Ahmad <sohailphysics at yahoo.co.in>:

> Dear QE users,
>
> I wish to calculate dielectric constants and some other related properties.
> I am getting following errors. My input file (scf and eps) are attached.
> I am using QE-5.0.1
> ------------------------------------------------------------------------------------------------
>  Fermi energy [eV] is: 12.49326
>      The system is a metal...
>
>      Performing eps calculation...
>
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine grid_build (1):
>      USPP are not implemented
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> &inputpp
>  prefix = 'ScN',
>  outdir = './OUT',
>  calculation = 'eps',
> /
> &ENERGY_GRID
>  smeartype = 'gaussian',
>  intersmear = 0.1,
>  wmin = 0.00
>  wmax = 10.00
>  nw = 5000
> /
> --------------------------------
> &control
>   calculation = 'scf',
>   restart_mode = 'from_scratch',
>   prefix = 'ScN',
>   pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
>   outdir = './OUT',
>  /
>  &system
>   ibrav = 2, a = 4.501,
>   nat = 2, ntyp = 2,
>   ecutwfc = 250,
>   ecutrho = 1000,
>   nbnd = 20,
>   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>   nspin = 2,
>   starting_magnetization(1) = 0.1d0,
>  /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
>  /
> ATOMIC_SPECIES
> Sc  44.956  Sc.pw91-nsp-van.UPF
> N   14.007  N.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Sc  0.000000  0.000000  0.000000
> N   2.250500  2.250500  2.250500
> K_POINTS AUTOMATIC
> 12 12 12 1 1 1
>
> ---------------------------------------------------------------------
> SOHAIL AHMAD
> KING KHALID UNIVERSITY
> SAUDI ARABIA
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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
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    E-mail: <giuseppe.mattioli at ism.cnr.it>