<div dir="ltr">Dear Prof. Gavin,<div><br></div><div> The problem is solved by changing Rmt of P to 1.45.</div><div><br></div><div>Thank you so much!</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 18 Sept 2021 at 20:27, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@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>
<p>You might want to check what value you used for -ecut as I
noticed a WARNING from <font color="#ff8000">lstart</font> of
WIEN2k 21.1 if the default value of -6.0 is used:</p>
<p><font color="#808080">username@computername:~/Desktop/test/LFP_opt$
ls<br>
LFP_opt.struct</font><br>
<font color="#808080">username@computername:~/Desktop/test/LFP_opt$
init_lapw -b -ecut -6.0<br>
...<br>
next is <font color="#0000ff">lstart</font> <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>
WARNING: 0.057 P CORE electrons leak out of MT-sphere !!!!<br>
<font color="#ff0000">:WARNING: 0.057 P CORE electrons
leak out of MT-sphere !!!!</font><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>
file .lcore created, scf-cycle with core-density superposition
!<br>
...<br>
</font><br>
</p>
<p>I see that your struct has P and O atoms. The ghostbands error
your encountering might be a common problem with struct files
having those atoms. You might want to search past posts to see if
they can help with that such as at the two links:</p>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20276.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20276.html</a><br>
<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><br>
<br>
<div>On 9/18/2021 4:37 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> I want to run a volume optimization for
LiFePO4. However, at the first iteration it shows a Ghost Band
error. I have attached the struct file (both initial & -2%
decreased volume struct) herewith this mail.</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>with regards,<br>
</div>
<br>
-- <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>
</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>