[Pw_forum] Unrecognized dft error

Gabriel Greene gabriel.greene at tyndall.ie
Mon Apr 27 14:44:21 CEST 2015


The error is syntactical, nothing to do with your pseudopotentials. Remove the input_dft = " 'read from pseudopotential files' " from &system. Unless you want to use hybrid DFT funcitonals (see input data description on the QE website), you don't need to specify input_dft.

Gabriel Greene,
Electronics Theory Group,
Tyndall National Institute,
Cork, Ireland
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Eric Glen Suter [esuter at uga.edu]
Sent: Monday, April 27, 2015 12:55 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Unrecognized dft error

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150427/5d02d5dd/attachment.html>

More information about the users mailing list