<div><br></div>Dear Payami,<div><br></div><div>Actually, I don't have too much experience about generating pseudo potential.</div><div>However, you may change the rcut in order to generate the desired PP.</div><div>E.g. you can run the code by choosing :</div>
<div><div>5</div><div>2S 1 0 2.00 0.00 5.0 5.0</div><div>2P 2 1 6.00 0.00 4.50 4.50 </div><div>3S 3 0 2.00 0.00 4.50 4.50</div><div>3P 4 1 1.00 0.00 4.50 4.50</div><div>3D 5 2 0.00 -0.10 4.0 4.0</div>
</div><div><br></div><div>Although, they do not give any reliable results and still you also have to get rid of warning in the out file:</div><div>"WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes fou</div>
<div>nd: 1.</div><div> Setting wfc to zero for this iteration.</div><div> (This warning will only be printed once per wave function)"</div><div><br></div><div>Of course, the professionals will give you more comments!</div>
<div><br></div><div>Yours,</div><div>Mohaddeseh</div><div>University of Tehran</div><div><br></div><div><br><div class="gmail_quote">On Fri, Nov 4, 2011 at 11:10 PM, Mahmoud Payami Shabestari <span dir="ltr"><<a href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>Dear QE users,</div>
<div> </div>
<div>I am using the following input for a test pseudopotential
generation:</div>
<div>---</div>
<div> &input<br>
iswitch=3,<br>
rlderiv=2.1,<br>
eminld=-11.0,<br>
emaxld=2.0,<br>
deld=0.01d0,<br>
nld=5,<br>
<br>
rel=0,<br>
zed=13.0,<br>
config="[He] 2s2 2p6 3s2 3p1
3d-1"<br>
dft='LDA',<br>
/<br>
&inputp<br>
lloc=2,<br>
pseudotype=2,<br>
file_pseudopw='Al.rrkj3_plus_core.UPF',<br>
zval=11.0,<br>
/<br>
5<br>
2S 1 0 2.00 0.00 2.40 2.40<br>
2P 2 1 6.00 0.00 2.40 2.40
<br>
3S 2 0 2.00 0.00 2.40 2.40<br>
3P 3 1 1.00 0.00 2.40 2.40<br>
3D 3 2 0.00 -0.10 2.40 2.40</div>
<div>---</div>
<div> </div>
<div>I am not sure if I am using correct "nns" values. So, the
following error message appears:</div>
<div>-----</div>
<div> </div>
<div><font style="font-family:Tahoma;font-size:10pt">
Computing logarithmic derivative in
2.09870<br>
<br>
WARNING! Expected number of
nodes: 1= 2- 0- 1, number of
nodes found: 0.<br>
Setting wfc to zero for this
iteration.<br>
(This warning will only be printed once
per wavefunction)<br>
<br>
<br>
WARNING! Expected number of
nodes: 1= 3- 1- 1, number of
nodes found: 0.<br>
Setting wfc to zero for this
iteration.<br>
(This warning will only be printed once
per wavefunction)<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from run_pseudo : error
# 1<br>
Errors in PS-KS equation<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
----<br>
</font></div>
<div> </div>
<div>Any comments is highly appreciated.</div>
<div> </div>
<div>Cheers,</div>
<div>
Mahmoud</div>
<div> </div>
<div>--------------------------------------------------<br>
Mahmoud Payami<br>
Physics Group, AEOI, Tehran-Iran<br>
E-mail : <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a><br>
--------------------------------------------------</div>
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<br></blockquote></div><br><br clear="all"><div><br></div><br>
</div>