[Wien] 'DSTART'error

[Laurence Marks]

Because you did it wrong and did not preserve the formatting correctly.

On Sat, Oct 18, 2008 at 8:52 AM, fatemeh.mirjani <f_mirjani at ph.iut.ac.ir> wrote:
> I did such as your advice for Silicon with Si1 0 0 0  and Si2 0.25 0.25 0.25  and selecting FCC structure but I see this error in nn :
>
>  please specify nn-bondlength factor: (usually=2)
>  DSTMAX:   20.0000000000000
> forrtl: severe (64): input conversion error, unit 20, file /home/mirjani/Silicon/5/5.struct
> Image              PC        Routine            Line        Source
> nn                 080A6503  Unknown               Unknown  Unknown
> nn                 080A5B23  Unknown               Unknown  Unknown
> nn                 08081D8E  Unknown               Unknown  Unknown
> nn                 08076858  Unknown               Unknown  Unknown
> nn                 080764F3  Unknown               Unknown  Unknown
> nn                 0805D1B9  Unknown               Unknown  Unknown
> nn                 0804B764  Unknown               Unknown  Unknown
> nn                 08049D51  Unknown               Unknown  Unknown
> libc.so.6          009FDDE6  Unknown               Unknown  Unknown
> nn                 08049C91  Unknown               Unknown  Unknown
> 0.002u 0.002s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /usr/local/wien/wien-edit/nn nn.def   failed
>
> why?
> ----- Original Message -----
> From: "Laurence Marks" <L-marks at northwestern.edu>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Saturday, October 18, 2008 4:08:39 PM (GMT+0330) Auto-Detected
> Subject: Re: [Wien] 'DSTART'error
>
> I'm not convinced that there is any possible reason to do this,
>
> However, if you really believe that this is what you need to do, then
> you have to create a proper case.struct file where all the atoms are
> different. In the third column of the atom names you need to add a
> number, e.g. change "Ti " to "Ti1" for the 1st atom, and similarly for
> the 2nd, 3rd... The Wien scripts will then recognize that these atoms
> are different and you will need to do a full initialization (i.e.
> init_lapw).
>
> On Sat, Oct 18, 2008 at 3:57 AM, fatemeh.mirjani <f_mirjani at ph.iut.ac.ir> wrote:
>> Dear all users ;
>>
>> I want ot use a non-reduced kmesh in my case. for example when the mesh is 2*2*2 I want to have 8 kpoints.
>> I create case.struct with just one symmetry operation  (the identity) and run kgen -c (with no inversion)
>> but dstart has error:
>>
>>  'DSTART' - can't open unit: 15
>>  'DSTART' -        filename: test.in2c
>>  'DSTART' -          status: old          form: formatted
>>  What should I do?
>>
>> Thanks for your guidelines.
>> Fatemeh
>> --
>> +------------------------------------------------------------------------------+
>> |Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
>> |Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
>> |ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
>> +----------Physics Department, Isfahan University of Technology, Iran----------+
>>
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>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering to study the structure of matter.
> _______________________________________________
> Wien mailing list
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>
>
> --
> +------------------------------------------------------------------------------+
> |Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
> |Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
> |ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
> +----------Physics Department, Isfahan University of Technology, Iran----------+
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.