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<br>
In case there is any confusion, there was a typo in my last statement; inverted commas in the wrong place. I should have said<br>
<br>
Remove the "input_dft = 'read from pseudopotential files' " from &system. <br>
<br>
i.e. your system namelist should look like<br>
<div> &system</div>
<div> ibrav = 0</div>
<div> celldm(1) = 12.0</div>
<div> nat = 5</div>
<div> ntyp = 3</div>
<div> nbnd = 21</div>
<div> ecutwfc = 30.0</div>
<div> ecutrho = 360.0</div>
<div> occupations = 'fixed'</div>
<div> /</div>
...<br>
<br>
<br>
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<div style="direction: ltr;" id="divRpF251662"><font color="#000000" face="Tahoma" size="2"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] on behalf of Gabriel Greene [gabriel.greene@tyndall.ie]<br>
<b>Sent:</b> Monday, April 27, 2015 1:44 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Unrecognized dft error<br>
</font><br>
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<div></div>
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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Hi,<br>
<br>
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.<br>
<br>
Gabriel Greene,<br>
Electronics Theory Group,<br>
Tyndall National Institute,<br>
Cork, Ireland<br>
<div style="font-family:Times New Roman; color:#000000; font-size:16px">
<hr tabindex="-1">
<div id="divRpF979954" style="direction:ltr"><font color="#000000" face="Tahoma" size="2"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] on behalf of Eric Glen Suter [esuter@uga.edu]<br>
<b>Sent:</b> Monday, April 27, 2015 12:55 PM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Unrecognized dft error<br>
</font><br>
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<p>Hello all,<br>
</p>
<p><br>
</p>
<p>I'm currently trying to study KNbO3 with quantum espresso version 5.1.2. The relevant parts of my input files look like this:<br>
</p>
<p><br>
</p>
<div> &system</div>
<div> ibrav = 0</div>
<div> celldm(1) = 12.0</div>
<div> nat = 5</div>
<div> ntyp = 3</div>
<div> nbnd = 21</div>
<div> ecutwfc = 30.0</div>
<div> ecutrho = 360.0</div>
<div> occupations = 'fixed'</div>
<div> input_dft = 'read from pseudopotential files'</div>
<div> /</div>
<div> &electrons</div>
<div> electron_maxstep = 1000</div>
<div> conv_thr = 1e-8,</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.7,</div>
<div> diagonalization = 'david'</div>
<div> startingpot = 'atomic'</div>
<div> startingwfc = 'atomic+random' </div>
<div> /</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> K 3.90983000E+01 K.pz-sp-van.UPF</div>
<div> Nb 9.29063800E+01 Nb.pbe-nsp-van.UPF</div>
<div> O 1.59994000E+01 O.pbe-van_ak.UPF </div>
<div><br>
<br>
</div>
<div>However, when I try to run pw.x with this input file, I get an error that reads:<br>
</div>
<div>
<div><br>
</div>
<div>Error in routine set_dft_from_name (1):</div>
<div> READ FROM PSEUDOPOTENTIAL FILES: unrecognized dft</div>
<div><br>
</div>
<div>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. </div>
<div><br>
</div>
<div>K.pz-sp-van has: SLA PZ NOGX NOGC</div>
<div>Nb.pbe-nsp-van has: SLA PW PBE PBE</div>
<div>and O.pbe-van_ak has: SLA PZ NOGX NOGC</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Eric Suter</div>
<div>University of Georgia</div>
<div>Physics Department<br>
<br>
</div>
<br>
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