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<div><span></span>Run program lapw1 before running lapw2， maybe lapw2 will work correctly.</div>
<div><br></div><div><br></div><div>Best wishes!</div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><div><a href="mailto:frfan.mail@gmail.com" style="font-size: 10pt; line-height: 1.5; background-color: window;">frfan.mail@gmail.com</a><span style="font-size: 10pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);"> </span></div><div><span style="font-size: 10pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">Department of physics</span></div><div><span style="font-size: 10pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">Fudan University</span></div><div><span style="font-size: 10pt; line-height: 1.5; background-color: rgba(0, 0, 0, 0);">Shanghai,China</span></div><span style="background-color: rgba(0, 0, 0, 0);"></span></div></span></div>
<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:pascal.boulet@univ-amu.fr">Pascal BOULET</a></div><div><b>Date:</b> 2014-05-03 23:14</div><div><b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k users</a></div><div><b>Subject:</b> Re: [Wien] error while calculating DOS</div></div></div><div><div class="FoxDiv20140504093904220916"><div style="font-family:Arial; color:#000000; font-size:10px;"><font size="2">Well, I expected your struct file would be missing. But if it is not the case, then I do not know. Sorry...</font><br><br><div>venkatesh chandragiri <venkyphysicsiitm@gmail.com> wrote:<blockquote type="cite" cite="<CACS+pXMOZo5-2PH2nPK8Amc0VoYfteJ6-PCUOkt=hSftN1uSDA@mail.gmail.com>" style="margin-top: 0px;"><div dir="ltr"><div>Dear Pascal,</div><div><br></div><div>thanks for your prompt reply. The file.20 indicate the case.struct of the system. The folder in which i am doing calculation contains this case.struct file. But after <span style="font-size:13px;font-family:arial,sans-serif">running the command "</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c" , </b><span style="font-size:13px;font-family:arial,sans-serif">the uplapw2.def file does not contain any information other than the a line as given below....</span></div>
<div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif">============================</span></div>
<div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><font face="arial, sans-serif">31,'./Fe2VA75In25_SP_SCF.helpup', 'unknown','formatted',0</font><br></div><div><font face="arial, sans-serif"><br>
</font></div><div><span style="font-family:arial,sans-serif;font-size:13px">================================</span><br></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif">the uplaw2.def file before DOS calculations looks as given below....</span></div>
<div><br></div>=============================<div><br></div><div><div> 2,'Fe2VA75In25_SP_SCF.nshup', 'unknown','formatted',0</div><div> 3,'Fe2VA75In25_SP_SCF.in1c', 'unknown','formatted',0</div>
<div> 4,'Fe2VA75In25_SP_SCF.inso', 'unknown','formatted',0</div><div> 5,'Fe2VA75In25_SP_SCF.in2c', 'old', 'formatted',0</div><div> 6,'Fe2VA75In25_SP_SCF.output2up','unknown','formatted',0</div>
<div> 7,'Fe2VA75In25_SP_SCF.vorbup','unknown','formatted',0</div><div> 8,'Fe2VA75In25_SP_SCF.clmvalup','unknown','formatted',0</div><div>10,'./Fe2VA75In25_SP_SCF.vectorup', 'unknown','unformatted',9000</div>
<div>11,'Fe2VA75In25_SP_SCF.weightup', 'unknown','formatted',0</div><div>13,'Fe2VA75In25_SP_SCF.recprlist', 'unknown','unformatted',9000</div><div>14,'Fe2VA75In25_SP_SCF.kgen', 'unknown','formatted',0</div>
<div>15,'Fe2VA75In25_SP_SCF.tmpup', 'unknown','unformatted',0</div><div>16,'Fe2VA75In25_SP_SCF.qtlup', 'unknown','formatted',0</div><div>17,'Fe2VA75In25_SP_SCF.weightaverup','unknown','formatted',0</div>
<div>18,'Fe2VA75In25_SP_SCF.vspup', 'old', 'formatted',0</div><div>19,'Fe2VA75In25_SP_SCF.vnsup', 'unknown','formatted',0</div><div>20,'Fe2VA75In25_SP_SCF.struct', 'old', 'formatted',0</div>
<div>21,'Fe2VA75In25_SP_SCF.scf2up','unknown','formatted',0</div><div>22,'Fe2VA75In25_SP_SCF.rotlm', 'unknown', 'formatted',0</div><div>23,'Fe2VA75In25_SP_SCF.radwfup', 'unknown', 'formatted',0</div>
<div>26,'Fe2VA75In25_SP_SCF.weighup', 'unknown','unformatted',0</div><div>27,'Fe2VA75In25_SP_SCF.weighdn', 'unknown','unformatted',0</div><div>29,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',0</div>
<div>30,'Fe2VA75In25_SP_SCF.energyup', 'unknown','formatted',0</div><div>32,'Fe2VA75In25_SP_SCF.qdmftup', 'unknown', 'formatted',0</div><div>34,'Fe2VA75In25_SP_SCF.oubwinup', 'unknown', 'formatted',0</div>
<div>231,'Fe2VA75In25_SP_SCF.dmftsym', 'unknown', 'formatted',0</div><div><br></div><div>===========================================</div><div><br></div><div>why the content in the uplapw2.def is removed if i run <span style="font-size:13px;font-family:arial,sans-serif">the command "</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c".</b></div>
<div><b style="font-size:13px;font-family:arial,sans-serif"><br></b></div><div><font face="arial, sans-serif">thanks you for your earlier suggestion and looking for your response.</font></div><div><br></div>with best Regards,</div>
<div><br><div dir="ltr"><div><div style="font-family:arial;font-size:small">Ch. Venkatesh,</div><div style="font-family:arial;font-size:small">C/o. Prof. V. Srinivas,</div><div style="font-family:arial;font-size:small">Department of Physics </div>
<div style="font-family:arial;font-size:small">IIT chennai</div><div style="font-family:arial;font-size:small">ph: +91445909693</div></div></div>
</div></div>
<pre style="font-size:13px;">_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <br><a href="http://www.mail-archive.com" target="_blank">http://www.mail-archive.com</a>/<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>/index.html<br></pre></blockquote></div><br><br><div style="font-family:Arial; color:#000000; font-size:10px;"><font size="2"><font size="1"></font><br>>-----------------<br>Pascal Boulet<br>Aix-Marseille University <br>MADIREL Laboratory<br>Avenue Normandie-Niemen
<br>13397 Marseille Cedex 20
<br>Email: pascal.boulet@univ-amu.fr
<br>Tel. +33 413 55 18 10
<br>Fax +33 413 55 18 50</font><br><br></div></div></div></div></blockquote>
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