[Pw_forum] Unrecognized dft error

[sakthivel durai]

    Dear sir...
             Using same pseudopoyional...




On Mon, Apr 27, 2015 at 5:25 PM, Eric Glen Suter <esuter at uga.edu> wrote:

>  Hello all,
>
>
>  I'm currently trying to study KNbO3 with quantum espresso version 5.1.2.
> The relevant parts of my input files look like this:
>
>
>   &system
>     ibrav = 0
>     celldm(1) =   12.0
>     nat = 5
>     ntyp = 3
>     nbnd = 21
>     ecutwfc = 30.0
>     ecutrho = 360.0
>     occupations = 'fixed'
>     input_dft = 'read from pseudopotential files'
>  /
>  &electrons
>     electron_maxstep = 1000
>     conv_thr = 1e-8,
>     mixing_mode = 'plain'
>     mixing_beta = 0.7,
>     diagonalization = 'david'
>     startingpot = 'atomic'
>     startingwfc = 'atomic+random'
>  /
>
>  ATOMIC_SPECIES
>    K    3.90983000E+01    K.pz-sp-van.UPF
>    Nb   9.29063800E+01    Nb.pbe-nsp-van.UPF
>    O    1.59994000E+01    O.pbe-van_ak.UPF
>
>
>  However, when I try to run pw.x with this input file, I get an error
> that reads:
>
>  Error in routine set_dft_from_name (1):
>      READ FROM PSEUDOPOTENTIAL FILES: unrecognized dft
>
>  The pseudopotentials I have referenced all either came with the initial
> build of 5.1.2 or were downloaded from the quantum-espresso site. After
> checking them, it looks as though they should all have valid strings for
> funct.f90 to identify them.
>
>  K.pz-sp-van has: SLA  PZ   NOGX NOGC
> Nb.pbe-nsp-van has: SLA  PW   PBE  PBE
> and O.pbe-van_ak has: SLA  PZ   NOGX NOGC​
>
>  Is there something incompatible with the functionals they're specifying
> or is there something else that I'm missing? Any insight would be
> tremendously appreciated. Thank you for your time.
>
>  Best regards,
> Eric Suter
> University of Georgia
> Physics Department
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150427/66b101fd/attachment.html>