Hello, You used different pseudopotentials and that caused error. You should use same pseudopotential on all atoms in your calculation. That is how only makes sense. Best, J.Pesic
On 2015-04-27 13:55, Eric Glen Suter 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: > > &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 -- Institute of Physics Belgrade Pregrevica 118, 11080 Belgrade, Serbia http://www.ipb.ac.rs/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
