Dear Ghosh,<br> Yes, for the space group 166, I have the converted lattice parameters to hexagonal setting. If you are giving Rmt value approx. between 1.4 to 3.0 for Be, then you observe an error in NN distances. So, for this, you must allow for Set automatically Rmt and continue editing. This will take care of your Rmt but the question is on initialization part and error in lapw1. Please have a try on this sample (of course if you find time).<br>
Now regarding the use of w2web, yes I want to use the shell script for generating the case. struct file. Thanks for your information. But could I know where the cif file use to be (or do we need to download separately). If so, please guide. <br>
Thanks in advance<br>M. P. Ghimire <br><br><div class="gmail_quote">2012/2/17 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u>
<u></u>
<u></u>
<u></u>
<u></u>
<div link="blue" vlink="blue" lang="EN-US">
<div>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Since the space group is 166, have you converted the lattice
parameters to hexagonal setting<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">My limited experience with w2web is that it automatically
sets the RMT. It should be around 2.50 for Bi. <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">If you do not want to use the graphical interface, you must
have the cif file and use the cif2struct command. <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<div>
<div class="MsoNormal" style="text-align:center" align="center"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">
<hr align="center" size="2" width="100%">
</span></font></div>
<p class="MsoNormal"><b><font face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] <b><span style="font-weight:bold">On Behalf Of </span></b><u></u><u></u>Madhav<u></u>
<u></u>Ghimire<u></u><u></u><br>
<b><span style="font-weight:bold">Sent:</span></b> Friday, February 17, 2012
11:33 AM<br>
<b><span style="font-weight:bold">To:</span></b> <u></u><u></u>A<u></u> <u></u>Mailing list<u></u>
<u></u>for<u></u> <u></u>WIEN2k<u></u>
<u></u>users<u></u><u></u><br>
<b><span style="font-weight:bold">Subject:</span></b> Re: [<u></u>Wien<u></u>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><u></u><u></u></p>
</div><div><div class="h5">
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">Dear <u></u>Jose<u></u>,<br>
For the generation of structure file, Can I generate a
case. struct file without using the graphical interface. In wien2k userguide,
it ask us to use w2web to generate the structure file. I want to generate a
structure file without using w2web (graphical interface). <br>
In the meantime, as you mentioned in your last mail, I have checked the RmtKmax
ranging between 3 to 8. But then also I observe the error as:<br>
Error in LAPW1<br>
'INILPW' - can't open unit:
18
<br>
'INILPW' - filename:
bise.vsp
<br>
'INILPW' - status:
old form:
formatted
<br>
'LAPW1' - INILPW aborted unsuccessfully.<br>
Hope someone might have resolved this. If still there is any possibility,
please kindly inform. Thanks for your kind suggestion.<br>
Regards<br>
M. <u></u><u></u>P.<u></u> <u></u>Ghimire<u></u><u></u><u></u><u></u></span></font></p>
<div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">2012/2/17 <u></u><u></u>Jose<u></u>
<u></u>Alfredo<u></u> <u></u>Camargo<u></u>
<u></u>Martinez<u></u><u></u> <<a href="mailto:sork8686@yahoo.es" target="_blank">sork8686@yahoo.es</a>><u></u><u></u></span></font></p>
<div>
<div>
<div>
<p class="MsoNormal"><font face="Arial"><span style="font-size:10.0pt;font-family:Arial">Us also appeared this error (CORE electrons leak out of MT-sphere)
in earlier versions of the code (wien2k_09), was very rare, as its solution.<br>
The solution: In the construction of the case.struct using
the graphical environment (w2web) do NOT enter the atomic number (Z)
corresponding, simply enter only the atomic symbol. This removed the error
in lstart!!!<br>
<br>
For what used old versions, if you already have new version
wien2k_11.<br>
<br>
Now, the error in LAPW1, could be solved by adjusting the value of * RMT Kmax,
considering (RMT * Kmax) / (RMTmin) = approximately 3.5 (</span></font><font face="Arial"><span style="font-size:10.0pt;font-family:Arial" lang="EN">
check mailing-list)</span></font><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"><u></u><u></u></span></font></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"><br>
(</span></font><font face="Arial"><span style="font-size:10.0pt;font-family:Arial" lang="EN">excuse my bad english</span></font><font face="Arial"><span style="font-size:10.0pt;font-family:Arial">)<u></u><u></u></span></font></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><u></u><u></u><i><font face="Arial"><span style="font-size:10.0pt;font-family:Arial;font-style:italic">José</span></font></i><u></u><i><font face="Arial"><span style="font-size:10.0pt;font-family:Arial;font-style:italic"> <u></u>A.<u></u> <u></u>Camargo<u></u>
<u></u>Martínez<u></u></span></font></i><u></u><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"><br>
<u></u><u></u>Estudiante<u></u> <u></u>Doctorado<u></u><u></u> en Ciencias - Física<br>
<b><span style="font-weight:bold">DEPARTAMENTO <u></u>DE FÍSICA<u></u><br>
CINVESTAV - <u></u><u></u>MÉXICO<u></u>
<u></u>D.F.<u></u><u></u></span></b><u></u><u></u></span></font></p>
</div>
</div>
<div>
<div>
<div>
<div>
<div class="MsoNormal" style="text-align:center" align="center"><font face="Arial" size="3"><span style="font-size:12.0pt;font-family:Arial">
<hr align="center" size="1" width="100%">
</span></font></div>
<p class="MsoNormal"><b><font face="Arial" size="3"><span style="font-size:12.0pt;font-family:Arial;font-weight:bold">De:</span></font></b><font face="Arial"><span style="font-family:Arial"> <u></u><u></u>Madhav<u></u>
<u></u>Ghimire<u></u><u></u> <<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><u></u><u></u></span></font></p>
</div>
<p class="MsoNormal"><u></u><b><font face="Arial" size="3"><span style="font-size:12.0pt;font-family:Arial;font-weight:bold">Para</span></font></b><u></u><b><font face="Arial"><span style="font-family:Arial;font-weight:bold">:</span></font></b><font face="Arial"><span style="font-family:Arial"> A Mailing list for WIEN2k users
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>
<br>
<b><span style="font-weight:bold">Enviado:</span></b> Jueves 16 de febrero de
2012 22:54<br>
<b><span style="font-weight:bold">Asunto:</span></b> Re: [<u></u>Wien<u></u>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
<div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">Dear <u></u>Jose<u></u>,<br>
I have tried all those also. when you give that then you will
observe error in nn distances. Its not possible.<u></u><u></u></span></font></p>
<div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">2012/2/17 <u></u><u></u>Jose<u></u>
<u></u>Alfredo<u></u> <u></u>Camargo<u></u>
<u></u>Martinez<u></u><u></u> <<a href="mailto:sork8686@yahoo.es" target="_blank">sork8686@yahoo.es</a>><u></u><u></u></span></font></p>
<div>
<div>
<div>
<p class="MsoNormal"><font face="Arial"><span style="font-size:10.0pt;font-family:Arial" lang="EN">One solution would be to increase the radii of MT</span></font><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"><u></u><u></u></span></font></p>
</div>
<div>
<p class="MsoNormal"><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"> <u></u><u></u></span></font></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><u></u><u></u><i><font face="Arial"><span style="font-size:10.0pt;font-family:Arial;font-style:italic">José</span></font></i><u></u><i><font face="Arial"><span style="font-size:10.0pt;font-family:Arial;font-style:italic"> <u></u>A.<u></u> <u></u>Camargo<u></u>
<u></u>Martínez<u></u></span></font></i><u></u><font face="Arial"><span style="font-size:10.0pt;font-family:Arial"><br>
<u></u><u></u>Estudiante<u></u> <u></u>Doctorado<u></u><u></u> en Ciencias - Física<br>
<b><span style="font-weight:bold">DEPARTAMENTO <u></u>DE FÍSICA<u></u><br>
CINVESTAV - <u></u><u></u>MÉXICO<u></u>
<u></u>D.F.<u></u><u></u></span></b><u></u><u></u></span></font></p>
</div>
<div>
<div>
<div>
<div class="MsoNormal" style="text-align:center" align="center"><font face="Arial" size="3"><span style="font-size:12.0pt;font-family:Arial">
<hr align="center" size="1" width="100%">
</span></font></div>
<p class="MsoNormal"><b><font face="Arial" size="3"><span style="font-size:12.0pt;font-family:Arial;font-weight:bold">De:</span></font></b><font face="Arial"><span style="font-family:Arial"> <u></u><u></u>Madhav<u></u>
<u></u>Ghimire<u></u><u></u> <<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><br>
<u></u><b><span style="font-weight:bold">Para</span></b><u></u><b><span style="font-weight:bold">:</span></b> <u></u>wien<u></u> <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>
<br>
<b><span style="font-weight:bold">Enviado:</span></b> Jueves 16 de febrero de
2012 22:24<br>
<b><span style="font-weight:bold">Asunto:</span></b> [<u></u>Wien<u></u>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">Dear <u></u><u></u>Peter<u></u> <u></u>Blaha<u></u><u></u>
and <u></u>wien<u></u> users,<br>
I am trying to run a very simple compound Bi2Se3 with
the given lattice parameters and atomic positions for space group R3m (166).<br>
The atomic positions along (x, y, z) are as follows:<br>
Bi = 0, 0. 0.40046<br>
Se (1) = 0, 0, 0.2097<br>
Se (2) = 0, 0, 0<br>
With the above given parameters, I initiated the calculations, but when I
select l start =-6 or -9 or any value between -1 to -9.9 for energy to separate
core and valence states, it shows that core charge leaks out of the spheres.
Then the calculations stuck there itself. The error to this is as listed below:<br>
Commandline: <b><span style="font-weight:bold">x lstart </span></b><br>
Program input is: <b><span style="font-weight:bold">"13 -6.0 "</span></b>
<u></u><u></u></span></font></p>
<pre><font face="Courier New"><span style="font-size:10.0pt"> SELECT XCPOT:<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"> recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"> 5: LSDA<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"> 11: GGA (Wu-Cohen 2006)<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"> SELECT ENERGY to separate core and valence states:<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"> WARNING: 0.328380476966373 CORE electrons leak out of MT-sphere !!!!<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"> WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere !!!!<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"> WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere !!!!<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt">LSTART ENDS<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt">0.537u 0.023s 0:00.59 93.2% 0+0k 8+0io 0pf+0w<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"><u></u> <u></u></span></font></pre>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"> When I perform for other compounds complexer than Bi2Se3, I
resolve the problem easily by changing its RMT value or lattice parameters or
the energy to separate core/valence states. Here I do not understand why this
case arises. This case occurs especially for wien2k 05 to 09 version. I did the
same calculation using wien2k 11 version, here I got through this problem by
selecting 1.0 as the alternative option given as ALTERNATIVELY: specify charge
localization (between 0.97 and 1.0) to select core state. Then once I complete
initialization part and give a run scf cycles, I observe error in show dayfile
as:<u></u><u></u></span></font></p>
<pre><font face="Courier New"><span style="font-size:10.0pt">start (Fri Feb 17 12:32:41 JST 2012) with lapw0 (40/99 to go)<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"><u></u> <u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"> cycle 1 (Fri Feb 17 12:32:41 JST 2012) (40/99 to go)<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt"><u></u> <u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt">> lapw0 (12:32:41) 11.846u 0.116s 0:12.02 99.4% 0+0k 0+4712io 0pf+0w<u></u><u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt">> lapw1 -up (12:32:53) 150.227u 0.014s 2:30.80 99.6% 0+0k 0+1088io 0pf+0w<u></u><u></u></span></font></pre>
<pre><font face="Courier New"><span style="font-size:10.0pt"><u></u> <u></u></span></font></pre><pre><font face="Courier New"><span style="font-size:10.0pt">> stop error<u></u><u></u></span></font></pre>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">To clarify this, I
checked the error file and error is observed in lapw1 as listed below:<br>
Error in LAPW1<br>
'SELECT' - no energy limits found for L=
2
<br>
'SELECT' - E-bottom -10.46100 E-top
-200.00000
<br>
I do not understand why this case is observed in this particular compound
although there had been a work on the same material using wien2k code. <br>
Apart from this, I have a question regarding <b><span style="font-weight:bold">"How
to generate a case.struct without using the w2web". I hope the experts in
wien2k generally use shell script rather than the interface so hopefully you
can instruct the step by step commands for generating case. struct.<br>
</span></b>Thank you in advance<br>
Best regards<br>
-- <br>
<u></u><u></u>M.<u></u> <u></u>P.<u></u> <u></u>Ghimire<u></u><u></u><u></u><u></u></span></font></p>
</div>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
</div>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt">_______________________________________________<br>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><br>
_______________________________________________<br>
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<br clear="all">
<br>
-- <br>
<u></u><u></u>M.<u></u> <u></u>P.<u></u> <u></u>Ghimire<u></u><u></u><u></u><u></u></span></font></p>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><br>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><br>
_______________________________________________<br>
<u></u>Wien<u></u> mailing list<br>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><font face="Times New Roman" size="3"><span style="font-size:12.0pt"><br>
<br clear="all">
<br>
-- <br>
<u></u><u></u>M.<u></u> <u></u>P.<u></u> <u></u>Ghimire<u></u><u></u><u></u><u></u></span></font></p>
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<br></blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>