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<div><font style="font-family:Tahoma;font-size:10pt;">
<div>Dear Mohaddeseh,</div>
<div> </div>
<div>The r_cut s you chose seem to be too large and I think for 2S and
2P they are quite irrelevant.</div>
<div>In fact, the problem is that still I DO_NOT understand the meaning of
"nns" parameter.</div>
<div>Thank you so much for your kind contributions.</div>
<div>Any hints from Paolo and Andrea is highly appreciated.</div>
<div>Bests,</div>
<div>
mahmoud</div>
<div><br />
</div>
</font></div>
<div>--------------------------------------------------<br />
Mahmoud Payami<br />
Physics Group, AEOI, Tehran-Iran<br />
E-mail : mpayami@aeoi.org.ir<br />
--------------------------------------------------</div>
<div>Dear Payami,</div>
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"><br />
<div> </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> </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> </div>
<div>Of course, the professionals will give you more comments!</div>
<div> </div>
<div>Yours,</div>
<div>Mohaddeseh</div>
<div>University of Tehran</div>
<div> </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 style="margin:0 0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex;" class="gmail_quote">
<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 target="_blank" href="mailto:mpayami@aeoi.org.ir">
mpayami@aeoi.org.ir</a><br />
--------------------------------------------------</div>
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</blockquote></div>
<br />
<br clear="all" />
<div> </div>
</div>
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