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<p>Dear Manu,</p>
<p>first of all, please note that I'm not an expert in
pseudopotential creation! Anyway...</p>
<p>If I use the input of the pslibrary 1.0 as a starting point, I
have no problems in creating a pseudo...<br>
The logarithmic derivatives look fine, there are no ghosts and
also the energies are ok... Yet, just ok...<br>
The transferability will be not so good as the difference between
the all-electron calculation and the<br>
ps one for the normal, uncharged groundstate of Ti shows a
difference of about 1 mRy for the states<br>
of the n=3 shell and also the 3s states for the +2 charged state
is off by 1 mRy... Yet, these are <br>
semi-core states and maybe you're not interested in them...<br>
</p>
<p>I think that it is always better to include all states of one
shell (except maybe f-states) even if there are<br>
not occupied... In fact, even if the 3d shell is empty for the +4
oxidation state, it is lower in energy than<br>
the 4s and 4p... Not including it in the pseudo makes not sense...<br>
</p>
<p>Maybe you should try using not the +4 state to create the
pseudo... Maybe the +2 or the normal state<br>
gives in the end better energies AND transferability... Or try
changing the radii... Or wait until someone<br>
with more knowledge in the creation of pseudos answers :)</p>
<p>Anyway, here the input I used:<br>
<br>
&input<br>
title='Ti d',<br>
zed=22.0,<br>
rel=1,<br>
config='[Ar] 3d0.0 4s0 4p0',<br>
iswitch=3,<br>
dft='PBE'<br>
nld=5,<br>
rlderiv=2.0,<br>
eminld=-14,<br>
emaxld=2,<br>
deld=0.012d0,<br>
/<br>
&inputp<br>
lpaw=.true.,<br>
pseudotype=3,<br>
file_pseudopw='Ti.pbe-spn-kjpaw.UPF',<br>
author='ADC modified by TB',<br>
lloc=-1,<br>
rcloc=1.6,<br>
which_augfun='BESSEL',<br>
rmatch_augfun_nc=.true.,<br>
nlcc=.true.,<br>
new_core_ps=.true.,<br>
rcore=0.7,<br>
tm=.true.<br>
lgipaw_reconstruction=.true.<br>
use_paw_as_gipaw=.true.<br>
/<br>
6<br>
3S 1 0 2.00 0.00 0.85 1.30 0.0<br>
4S 2 0 0.00 0.00 0.85 1.30 0.0<br>
3P 2 1 6.00 0.00 0.85 1.60 0.0<br>
4P 3 1 0.00 0.00 0.85 1.60 0.0<br>
3D 3 2 0.00 0.00 0.85 1.50 0.0<br>
3D 3 2 0.00 0.05 0.85 1.50 0.0<br>
</p>
<p><br>
</p>
<p>and the input for the test:<br>
</p>
<p><br>
&input<br>
title='Ti d',<br>
zed=22.0,<br>
rel=1,<br>
config='[Ar] 3d0.0 4s0 4p0',<br>
iswitch=2,<br>
dft='PBE'<br>
/<br>
&test<br>
file_pseudo='Ti.pbe-spn-kjpaw.UPF',<br>
nconf=3<br>
configts(1)='3s2 3p6 3d0 4s0 4p0'<br>
configts(2)='3s2 3p6 3d2 4s2 4p0'<br>
configts(3)='3s2 3p6 3d0 4s2 4p0'<br>
ecutmin=50, ecutmax=200, decut=25<br>
rm=100<br>
/<br>
<br>
</p>
Regards<br>
<br>
Thomas<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 08/29/2016 07:05 PM, Manu Hegde
wrote:<br>
</div>
<blockquote
cite="mid:CA+g44Dvt+dTAh30MemweNLBH-uTKok5-GGzzRxWDumfMBE29kw@mail.gmail.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Hi Thomas,<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Here is my
input file, I have modified the EPFL-THEOS one. I have
attached both input and test file (out put). But I found a
pw-91 GGA, one which is verified by Paolo. It has a valence
configuration of [Ar] 3d2 4s0, which is close to Ti4+. I
started using the same.<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">One I have
attached is PBE and my relax calculations did not converge.<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Regards,<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Manu<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">(University of
Waterloo)<br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Aug 29, 2016 at 7:21 AM, Paolo
Giannozzi <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><span class="">On Mon, Aug 29, 2016 at 1:17
PM, Thomas Brumme <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:thomas.brumme@mpsd.mpg.de"
target="_blank">thomas.brumme@mpsd.mpg.de</a>></span>
wrote:<br>
</span>
<div class="gmail_extra">
<div class="gmail_quote"><span class="">
<div> </div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>I would say, that it is usually a bad sign if
there are nodes which shouldn't be there, but
I could be wrong...</p>
</div>
</blockquote>
</span>
<div>... but you aren't: pseudized atomic
wavefunctions should be nodeless<br>
<br>
</div>
<div>Paolo<br>
<br>
</div>
<div>
<div class="h5">
<div>
<div>On 08/27/2016 09:06 PM, Manu Hegde wrote:<br>
</div>
</div>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
<div bgcolor="#FFFFFF" text="#000000">
<blockquote type="cite">
<div>
<div>
<div dir="ltr">
<div
style="font-family:arial,helvetica,sans-serif">
<div
style="font-family:arial,helvetica,sans-serif">Hello
All,<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Posting
again there was a typo.<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">I
am trying to generate Ti
pseudopotential with oxidation
state <b>+4</b>. I have assumed
valelnce electronic configurations
as ''[Ar] 3d0.0 4s0 4p0''. When I
did the PP test, i found this
warning <br>
Warning: n=1, l=0 expected
0 nodes, found 3<br>
Setting wfc to zero for
this iteration<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Is
it okay to use this PP for further
calculations?<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Thank
You,<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Manu<br>
<br>
</div>
(University of Waterloo)</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Aug
27, 2016 at 2:58 PM, Manu Hegde <span
dir="ltr"><<a
moz-do-not-send="true"
href="mailto:mhegde@uwaterloo.ca"
target="_blank">mhegde@uwaterloo.ca</a>></span>
wrote:<br>
<blockquote class="gmail_quote"
style="margin:0 0 0
.8ex;border-left:1px #ccc
solid;padding-left:1ex">
<div dir="ltr">
<div
style="font-family:arial,helvetica,sans-serif">Hello
All,<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">I
am trying to generate Ti
pseudopotential with oxidation
state +5. I have assumed
valelnce electronic
configurations as ''[Ar] 3d0.0
4s0 4p0''. When I did the PP
test, i found this warning <br>
Warning: n=1, l=0
expected 0 nodes, found 3<br>
Setting wfc to zero for
this iteration<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Is
it okay to use this PP for
further calculations?<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Thank
You,<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">Manu<br>
<br>
</div>
<div
style="font-family:arial,helvetica,sans-serif">(University
of Waterloo)<br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
<br>
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</div>
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<pre cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: <a moz-do-not-send="true" href="tel:%2B49%20%280%2940%208998%206557" value="+494089986557" target="_blank">+49 (0)40 8998 6557</a>
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<div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
</div></div></div></div></div>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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