[Pw_forum] Unrecognized dft error

[yelena]

Hello,
You used different pseudopotentials and that caused error.
You should use same pseudopotential on all atoms in your calculation. 
That is how only makes sense.
Best,
J.Pesic


On 2015-04-27 13:55, Eric Glen Suter 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

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