<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<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 class="moz-cite-prefix">On 7/12/2020 7:38 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+pxiBYmBNpTj09mUiV5+jco0dKapOiuZ2DyDSFdont_ww@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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" class="gmail_signature"
data-smartmail="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>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAA+63+pxiBYmBNpTj09mUiV5+jco0dKapOiuZ2DyDSFdont_ww@mail.gmail.com"></blockquote>
</body>
</html>