<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">From a quick test, the issue has nothing to do with the core leakage, rather the small P RMTs. One approach (probably not the only one) is to use a larger RMT for the P and smaller for the O.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jul 12, 2020 at 12:25 PM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">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">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://urldefense.com/v3/__https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjIN_8SXdw$" target="_blank">https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing</a></font><br>
</p>
<div>On 7/12/2020 9:07 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Gavin,
<div><br>
</div>
<div> I am using wien 2k 19.1 &
surprisingly I am not getting any error regarding
core-leakage. (I have kept initial reduction of RMT to 0%) The
output is as given below.</div>
<div>Commandline: x lstart -up<br>
Program input is: "13 -6.0 "<br>
<br>
SELECT XCPOT:<br>
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]<br>
LDA [( 5)]<br>
WC [(11) GGA of Wu-Cohen 2006]<br>
PBESOL [(19) GGA of Perdew etal. 2008]<br>
SELECT ENERGY to separate core and valence states:<br>
recommended: -6.0 Ry (check how much core charge leaks out
of MT-sphere)<br>
ALTERNATIVELY: specify charge localization (between 0.97 and
1.0) to select core state<br>
STOP LSTART ENDS<br>
1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w<br>
<br>
</div>
<div>& during 1st iteration, it is showing the ghost band
error</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 12 Jul 2020 at 19:49,
Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Probably you need to mention how you handled the core
leakage issue during initialization (init_lapw) of WIEN2k
19.2 since if that was not addressed it might lead to the
QTL error later during the scf:</p>
<p>username@computername:~/wiendata/Li2NiPO4F_check$ 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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-- <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>
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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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>