[Wien] [?? Probable Spam] Re: "Bad Header Error" after SCF cycle in TiC and NaCl problems

[Krisna Swaroop Sharma]

Dear Mr. Rakitin,
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.

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
Mode of calc=RELA, unit=ang
8.178738  8.178738  8.178738  90.000000  90.000000  90.000000
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.
With kind regards.
Sincerely Yours
K. S. Sharma
-------------------------------------------------------------------------------------------------------------------------
On Tue, Oc 26, 2010 at 8:24 PM, Maxim Rakitin <rms85 at physics.susu.ac.ru>wrote:

> Hi,
>
> Some things I noticed:
> 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.
>
> 2) It looks like you use wrong lattice constant. In the UG *a=b=c=4.328 A*,
> but you have the following:
>
> MODE OF CALC=RELA unit=ang
>   8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
>
> I suppose, you specified units in Bohr, then switched to Angstroms, but
> didn't changed a, b, and c.
> Please recreate your calculation from the scratch and pay spesial attention
> to what is said in the user guide.
>
> Best Regards,
> - Maxim
>
>
> 26.10.2010 18:15, Krisna Swaroop Sharma пишет:
>
> Dear Ratkitin,
> Thanks for your reply and suggestions.
>  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.
> Thanks.
> K. S. Sharma
>
> 2010/10/24 Maxim Rakitin <rms85 at physics.susu.ac.ru>
>
>> Hi,
>>
>> 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 gmail.com domain, there is nice interface in your email
>> box, so you are able to write a mail from there using e.g. Firefox.
>>
>> 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:
>> http://sourceforge.net/projects/ext2fsd/.
>>
>> Please provide error messages and case.struct file, and WIEN2k experts
>> could help you.
>>
>> Best regards,
>> - Maxim
>>
>>
>> 24.10.2010 20:05, Krisna Swaroop Sharma пишет:
>>
>>       Dear Wien Users
>> 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.
>> For NaCl we get "BAD HEADER ERROR" every time though the SCF cycle
>> converges to desired accuracy (0.0001) in energy or charge..
>> 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.
>> 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.
>> K.S Sharma
>> The IIS University
>> <kssrajindia at yahoo.co.in>
>>
>>
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>
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