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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