Hi, 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: [email protected] [[email protected]] on behalf of Eric Glen Suter [[email protected]] Sent: Monday, April 27, 2015 12:55 PM To: [email protected] 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: &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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