[Pw_forum] Unrecognized dft error
sakthiveldurai121 at gmail.com
Mon Apr 27 14:07:57 CEST 2015
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:
> 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):
> 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
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