<div>Dear Mr. Rakitin,</div>
<div>Thanks a lot for your suggestions. I tried again the TiC problem from the begining following steps given in w2web. I gave "TiC" title to the session and worked in WIENROOT/WIEN2KDATA/TiC directory. I again got "ERROR-BAD HEADER". However, scf cycle converged in 12 cycles and after saving the same as TiC_scf I was able to successfully work out charge density, dendity of states, X-ray spectra and band structure successfully by following a suggestion given by Prof. Peter Blaha to include case.klist_band, which I was earlier skipping considering that the required klist and points for the bands are selected by X-crysden and hence this step may be meant for the case when X-crysden is not used. On correcting the mistake band structure was obtained. Thanks to Prof. Peter Blaha for the same. It means "ERROR-BAD HEADER" is simply to be ignored.</div>
<div> </div>
<div>However the other problem is not yet resolved. In STRUCTGEN of TiC I give the values of lattice parameters a=b=c=4.328A, which after 2-3 steps on w2web automatically show </div>
<div>Mode of calc=RELA, unit=ang</div>
<div>8.178738 8.178738 8.178738 90.000000 90.000000 90.000000</div>
<div>I am not able to resolve this problem. It seems the values of a,b,c are automatically converted from Angstrom to bohr units, but the unit does not change from A to bohr units. Kindly suggest some solution for the same.</div>
<div>With kind regards.</div>
<div>Sincerely Yours</div>
<div>K. S. Sharma</div>
<div>-------------------------------------------------------------------------------------------------------------------------</div>
<div class="gmail_quote">On Tue, Oc 26, 2010 at 8:24 PM, Maxim Rakitin <span dir="ltr"><<a href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>></span> wrote:<br>
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<div text="#000000" bgcolor="#ffffff">Hi,<br><br>Some things I noticed:<br>1) Your struct file contains "Title" instead of the name of the calculation. You should set name to something like 'TiC' like in the UG. When I started using WIEN2k several years ago, I also met such type of problems, and using TiC as the title of the calculation eliminated the issue.<br>
<br>2) It looks like you use wrong lattice constant. In the UG <b>a=b=c=4.328 A</b>, but you have the following:<br>
<blockquote><tt>MODE OF CALC=RELA unit=ang</tt><br><tt> 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000</tt><br></blockquote>I suppose, you specified units in Bohr, then switched to Angstroms, but didn't changed a, b, and c.<br>
Please recreate your calculation from the scratch and pay spesial attention to what is said in the user guide.<br><pre cols="72">Best Regards,
- Maxim</pre><br>26.10.2010 18:15, Krisna Swaroop Sharma пишет:
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<blockquote type="cite">Dear Ratkitin,<br>Thanks for your reply and suggestions. <br> As suggested by you I am enclosing herewith copies of some of the files subsequent to obtaining "BAD HEADER ERROR" on running scf cycle. I also tried 2 steps for Band Structure Calculations when I obtain Error in lapw1 . I hope this can provide some clue to the problem. The attached file is saved in linux. Any help will be of great value to me.<br>
Thanks.<br>K. S. Sharma<br><br>
<div class="gmail_quote">2010/10/24 Maxim Rakitin <span dir="ltr"><<a href="mailto:rms85@physics.susu.ac.ru" target="_blank">rms85@physics.susu.ac.ru</a>></span><br>
<blockquote style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0pt 0pt 0pt 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div text="#000000" bgcolor="#ffffff">Hi,<br><br>Any modern Linux distribution has some types of browsers and email clients, so you don't need to reboot to write a message in the mailing list. As your email in <a href="http://gmail.com/" target="_blank">gmail.com</a> domain, there is nice interface in your email box, so you are able to write a mail from there using e.g. Firefox.<br>
<br>In case you are in Windows, you can use ext2fsd (ext2 file system driver for Windows) to find your Linux files. It can be found here: <a href="http://sourceforge.net/projects/ext2fsd/" target="_blank">http://sourceforge.net/projects/ext2fsd/</a>.<br>
<br>Please provide error messages and case.struct file, and WIEN2k experts could help you.<br><pre cols="72">Best regards,
- Maxim
</pre><br>24.10.2010 20:05, Krisna Swaroop Sharma пишет:
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<td valign="top">Dear Wien Users<br>We are using Wien2k10.1 version of the Wien software. We have tried to run TiC and NaCl problems. In case of TiC we noticed that we are able generate TiC.struct and Initialize calc successfully. but when we run SCF cycle some times (only one time so far) it converges and we obtain charge density plots, density of states, x-ray spectra and band structure plots, but often (other than one successful attempt) the SCF cycle either terminated after a few cycles and some times after 11 to 14 cycles and on the screen we get "BAD HEADER ERROR" and even on the top right hand corner "error" is reflected. Though desired convergence (i.e., 0.0001 in energy or charge is seen to be achieved from the TiC.day file). On running an application in such a case "error in lapw1" is seen on the screen when we edit TiC.scf1 and TiC.scf2. On checking lapw1_error file a message found is "selection of k points at 4th line terminated". We took 1000 points in xkgen and the points selected by us for band structure with xcrysden were the same as given in the manual Fig. 3.12.<br>
For NaCl we get "BAD HEADER ERROR" every time though the SCF cycle converges to desired accuracy (0.0001) in energy or charge..<br>We are using "RED HAT" Linux on a computer with processor INTEL P4. We have installed WINDOWS on one hard disc and LINUX with WIEN2K10 on the other hard disc due to the disc space problem. As Such only one works at a time. That is why we are not able to attach the copy of the error message.<br>
We are unable to resolve the problem as to whether it is a system problem or the problem with the software WIEN2K10 or some problem in our execution (Though we are exactly following the guidelines of the WIEN2K Manual) or any other problem.. If any body can provide us help, it will be greatly appreciated.<br>
K.S Sharma<br>The IIS University<br><<a href="mailto:kssrajindia@yahoo.co.in" target="_blank">kssrajindia@yahoo.co.in</a>><br></td></tr></tbody></table></div></blockquote></td></tr></tbody></table></div></div></div>
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