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<div><font style="font-family:Tahoma;font-size:10pt;">
<div>Dear Mohaddeseh,</div>
<div> </div>
<div>Thank you very much for your answer.</div>
<div>As you suggested, I changed to "pseudotype=2", and the new
error appeared:</div>
<div>Supplied (11.0) and calculated (12.0) valence charge do not match.</div>
<div>I included "dx=0.008" in the namelist &INPUT, but no new
result.</div>
<div>So densing the radial mesh did not cure it. Where does the extra charge
come from?</div>
<div>Best regards,</div>
<div>
Mahmoud Payami</div>
</font></div>
<div>--------------------------------------------------<br />
Mahmoud Payami<br />
Physics Group, AEOI, Tehran-Iran<br />
E-mail : mpayami@aeoi.org.ir<br />
--------------------------------------------------</div>
<br />
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"> <br />
Dear Payami,
<div> </div>
<div>I think, the error is related to the type of pseudo potential you are
using.</div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span">pseudotype=1 is single-projector PP. So you
can not define both 2S and 3S or 2P and 3P simultaneously.</span></div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span"><br />
</span></div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span">Yours,</span></div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span">Mohaddeseh,</span></div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span"><span style="font-family: arial; font-size: small;
" class="Apple-style-span">University of Tehran</span></span></div>
<div><span style="font-family: Tahoma; font-size: 13px; "
class="Apple-style-span">.</span></div>
<div><font face="Tahoma" class="Apple-style-span"><br />
</font><br />
<div class="gmail_quote">On Fri, Nov 4, 2011 at 5:01 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><font style="font-family:Tahoma;font-size:10pt">
<div>Dear QE Users and Developers,</div>
<div> </div>
<div>I am trying to generate a pseudopotential for Al. I am using the
following input:</div>
<div>---</div>
</font></div>
<div><font style="font-family:Tahoma;font-size:10pt"> &input<br />
iswitch=3,<br />
<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=14.0,<br />
config="[He] 2s2 2p6 3s2 3p1
3d-1"<br />
dft='LDA',<br />
/<br />
&inputp<br />
lloc=2,<br />
pseudotype=1,<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 3 0 2.00 0.00 2.40 2.40<br />
3P 4 1 1.00 0.00 2.40 2.40<br />
3D 5 2 0.00 -0.10 2.40 2.40</font></div>
<div><font style="font-family:Tahoma;font-size:10pt">---</font></div>
<div> </div>
<div>But I receive the error message:</div>
<div> </div>
<div>......</div>
<div>task # 0</div>
<div>from ld1_readin :error # 1</div>
<div>Two wavefunctions for the same l</div>
<div>......</div>
<div> </div>
<div>I would be grateful for any hints.</div>
<div>Best regards,</div>
<div>
Mahmoud Payami<br />
</div>
<div>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>
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