[Pw_forum] Unrecognized dft error

Eric Glen Suter esuter at uga.edu
Mon Apr 27 13:55:34 CEST 2015

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:

    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'
    electron_maxstep = 1000
    conv_thr = 1e-8,
    mixing_mode = 'plain'
    mixing_beta = 0.7,
    diagonalization = 'david'
    startingpot = 'atomic'
    startingwfc = 'atomic+random'

   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):

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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