<div dir="ltr">Dear Prof, Marks & Prof, Gavin,<div><br></div><div> Thank you so much for your reply. It works fine with Rmt (P) = 1.5 & Rmt (O) =1,4. The calculation converges smoothly.</div><div>Thanks once again.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 13 Jul 2020 at 00:02, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p><font face="Times New Roman">I would suggest referring to
previous advice given in the mailings list.</font></p>
<p><font face="Times New Roman">For example, there are different
ways in which core leakage might need to be addressed:</font></p>
<p><font face="Times New Roman"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html</a><br>
</font></p>
<p><font face="Times New Roman">You might try swapping the RMT of O
and P atoms:<br>
</font></p>
<p><font face="Times New Roman"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html</a></font></p>
<font face="Times New Roman">Li 1.56</font><br>
<font face="Times New Roman">Ni 2.05</font><br>
<font face="Times New Roman">P 1.36</font><br>
<font face="Times New Roman">O 1.52</font><br>
<font face="Times New Roman">F 1.88<br>
</font>
<p><font face="Times New Roman">Since your RMT of Li, Ni, P, O, and
F are of various sizes and some are on the side of being small,
you probably have one of those calculations that more difficult
to setup and converge:<br>
</font></p>
<font face="Times New Roman"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html</a></font><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html</a>
<p>This might be common problem [
<a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html</a> ] when
working with structures having P with a small RMT:</p>
<p><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html</a><br>
</p>
<p>If I read correctly, -9.2 instead -6.0 as the separation energy
in lstart and removal of a second l=0 line in case.in1 for
handling P with a small RMT was used in the thread of posts at: </p>
<p><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html</a><br>
</p>
<p><br>
</p>
<div>On 7/12/2020 11:24 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Gavin,<br>
<div><br>
</div>
<div> I am sorry for the previous reply.
Yes, after, grep WARNING *.outputs the following warnings
appeared</div>
<div><br>
</div>
<div>WARNING: 0.038 P CORE electrons leak out of MT-sphere
!!!!<br>
:WARNING: 0.038 P CORE electrons leak out of MT-sphere
!!!!<br>
:WARNING: touch .lcore and run scf-cycle with core density
superposition<br>
:WARNING: Or: rerun lstart with lower E-core separation energy
<br>
:WARNING: ORBITAL: 2P* -9.172 -9.141<br>
:WARNING: ORBITAL: 2P -9.104 -9.074<br>
WARNING: 0.038 P CORE electrons leak out of MT-sphere
!!!!<br>
</div>
<div><br>
</div>
<div>Should I go for touch .lcore now...</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 12 Jul 2020 at 21:48,
shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">I am using w2web. After following your
suggestion, I got the following message in w2web page.
<div><br>
<div> Commandline: : grep WARNING *.outputst<br>
Program input is: ""<br>
<br>
<br>
Execute another command line:<br>
<br>
<br>
Type of execution:<br>
</div>
</div>
<div><br>
</div>
<div>Also, in case.outputst there is no warning message
displayed.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 12 Jul 2020 at
21:30, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>It might only show that in a terminal. Are you using
w2web, are the warnings in the
Li2NiPO4F_check.outputst file?</p>
<p>1. In w2web, click on "command line" under Execution
in the left menu.</p>
<p>2. In the "Execute a command line" box, type: grep
WARNING *.outputst</p>
<p>3. Click the Run button</p>
<p>Does it show any "CORE electron leak out of
MT-sphere" warnings then?</p>
<p>Try referring to screenshots in temporary file at:<font face="Times New Roman">
<a href="https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing" target="_blank">https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing</a></font><br>
</p>
<div>On 7/12/2020 9:07 AM, shamik chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Gavin,
<div><br>
</div>
<div> I am using wien 2k 19.1
& surprisingly I am not getting any error
regarding core-leakage. (I have kept initial
reduction of RMT to 0%) The output is as given
below.</div>
<div>Commandline: x lstart -up<br>
Program input is: "13 -6.0 "<br>
<br>
SELECT XCPOT:<br>
recommended: PBE [(13) GGA of
Perdew-Burke-Ernzerhof 96]<br>
LDA [( 5)]<br>
WC [(11) GGA of Wu-Cohen 2006]<br>
PBESOL [(19) GGA of Perdew etal.
2008]<br>
SELECT ENERGY to separate core and valence
states:<br>
recommended: -6.0 Ry (check how much core charge
leaks out of MT-sphere)<br>
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state<br>
STOP LSTART ENDS<br>
1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w<br>
<br>
</div>
<div>& during 1st iteration, it is showing the
ghost band error</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 12 Jul
2020 at 19:49, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Probably you need to mention how you handled
the core leakage issue during initialization
(init_lapw) of WIEN2k 19.2 since if that was
not addressed it might lead to the QTL error
later during the scf:</p>
<p>username@computername:~/wiendata/Li2NiPO4F_check$
ls<br>
Li2NiPO4F_check.struct<br>
username@computername:~/wiendata/Li2NiPO4F_check$ init_lapw -s lstart<br>
next is lstart <br>
next is lstart <br>
CREATE A NEW Li2NiPO4F_check.inst FILE with
PROPER ATOMS<br>
If necessary specify switches for
instgen_lapw (or press ENTER): <br>
-up (default) -dn -nm (non-magnetic)
-ask <br>
-nm<br>
15 Atoms found: with labels Li Li Li
Ni Ni P P O O O O O
O F F <br>
generate atomic configuration for atom 1 : Li<br>
generate atomic configuration for atom 2 : Li<br>
generate atomic configuration for atom 3 : Li<br>
generate atomic configuration for atom 4 : Ni<br>
generate atomic configuration for atom 5 : Ni<br>
generate atomic configuration for atom 6 : P<br>
generate atomic configuration for atom 7 : P<br>
generate atomic configuration for atom 8 : O<br>
generate atomic configuration for atom 9 : O<br>
generate atomic configuration for atom 10 : O<br>
generate atomic configuration for atom 11 : O<br>
generate atomic configuration for atom 12 : O<br>
generate atomic configuration for atom 13 : O<br>
generate atomic configuration for atom 14 : F<br>
generate atomic configuration for atom 15 : F<br>
> lstart (08:05:05) SELECT XCPOT:<br>
recommended: PBE [(13) GGA of
Perdew-Burke-Ernzerhof 96]<br>
LDA [( 5)]<br>
WC [(11) GGA of Wu-Cohen
2006]<br>
PBESOL [(19) GGA of Perdew
etal. 2008]<br>
13<br>
SELECT ENERGY to separate core and valence
states:<br>
recommended: -6.0 Ry (check how much core
charge leaks out of MT-sphere)<br>
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state<br>
-6.0<br>
STOP LSTART ENDS<br>
3.9u 0.0s 0:10.78 37.1% 0+0k 0+11808io 0pf+0w<br>
<font color="#ff0000">WARNING: 0.038 P
CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: 0.038 P CORE electrons
leak out of MT-sphere !!!!<br>
:WARNING: touch .lcore and run scf-cycle
with core density superposition<br>
:WARNING: Or: rerun lstart with lower E-core
separation energy <br>
:WARNING: ORBITAL: 2P* -9.194
-9.194<br>
:WARNING: ORBITAL: 2P -9.126
-9.126<br>
WARNING: 0.038 P CORE electrons leak
out of MT-sphere !!!!</font><br>
check Li2NiPO4F_check.outputst how much
core charge leaks out <br>
if you continue, file .lcore will be
created and the scf-cycle<br>
will be run with core-density
superposition<br>
alternatively you can rerun lstart with
a smaller ECORE <br>
-----> continue with kgen or edit the
Li2NiPO4F_check.inst file and rerun lstart
(c/e)<br>
<br>
</p>
<div>On 7/12/2020 7:38 AM, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I am trying
to run a calculation of 72 atomic unit
cell & it shows Ghost band error at
the first iteration.</div>
<div><br>
</div>
<div>In SCF2 file the following line
indicates the error;</div>
<div><br>
</div>
<div>
<p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;font-family:Calibri">:WARN :
QTL-B value eq.9283.65 in Band of energy
-3.30070 ATOM= 7 L= 0</p>
<p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;font-family:Calibri">:WARN :
You should change the E-parameter for
this atom and L-value in case.in1 (or
try the -in1new switch)</p>
</div>
<div> <br clear="all">
<div>
<div>I am attaching the struct file
herewith this mail.</div>
<div><br>
</div>
<div>Looking forward to hearing from
you.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr.
Shamik Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department
of Physics</div>
<div style="font-size:small">Indian
Institute of Technology
Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar,
India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department
of Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar,
India</div>
</div>
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</div>
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</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>