[Wien] pairHess Error

[SANJAY KUMAR SINGH]

Respected Prof. Laurence Marks and all Wien2k users,

First of all thank you so much for reply. Sir, We are not doing a
minimization for a structure.
We were just initialising calculation for band structure calculation on our
server yesterday .
When we clicked on button x dstart then following error found

Commandline: *x dstart *
Program input is: *""*

-1

Error, structure does not appear to have variable positions!

PairHess - Error. Check file pairhess.error.

0.002u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w



Sir, May I request you to kindly give any idea on this error.
How can I resolve this error. I will be very grateful to you. I am waiting
for your reply.

With kind Regards and Thanks,

*SANJAY KUMAR SINGH*
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE : [phone] (Office)
FAX : [phone]
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[Laurence Marks]

What version are you using? It sounds like there is something wrong with the
web interface, or (by default) it is running pairhess. Ignore the error and
just run a scf convergence iteration.

2011/4/17 SANJAY KUMAR SINGH <sanjayfizix at gmail.com>

Post by SANJAY KUMAR SINGH
Respected Prof. Laurence Marks and all Wien2k users,
First of all thank you so much for reply. Sir, We are not doing a
minimization for a structure.
We were just initialising calculation for band structure calculation on our
server yesterday .
When we clicked on button x dstart then following error found
Commandline: *x dstart *
Program input is: *""*
-1
Error, structure does not appear to have variable positions!
PairHess - Error. Check file pairhess.error.
0.002u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
Sir, May I request you to kindly give any idea on this error.
How can I resolve this error. I will be very grateful to you. I am waiting
for your reply.
With kind Regards and Thanks,
*SANJAY KUMAR SINGH*
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE : [phone] (Office)
FAX : [phone]
_______________________________________________
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: [phone] Fax: [phone]
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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[SANJAY KUMAR SINGH]

Respected Prof. L. Marks
Sir,
Thank you for your quick reply. Sir We are using very old version of Wien2k
9.1 on my server.
Sir, Prof. M.Rajagopalan suggested that check your case.struct file, I
checked it. Same case.struct file is running very well on another System.
Sir, I am unable to resolve the problem please give me any suggestion on it.
I will remain grateful to you.
I am waiting for your reply.

With kind regards and Thanks,

*SANJAY KUMAR SINGH*
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE : [phone] (Office)
FAX : [phone]
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[Laurence Marks]

Did you just ignore the error and run the scf iteration?

Respected? Prof. L. Marks
Sir,
Thank you for your quick reply. Sir We are using very old version of Wien2k
9.1 on my server.
Sir, Prof. M.Rajagopalan suggested that check your case.struct file, I
checked it. Same case.struct file is running very well on another System.
Sir, I am unable to resolve the problem please give me any suggestion on it.
I will remain grateful to you.
I am waiting for your reply.
With kind regards and Thanks,
SANJAY KUMAR SINGH
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE? : [phone]? (Office)
FAX? : [phone]
_______________________________________________
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: [phone] Fax: [phone]
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[SANJAY KUMAR SINGH]

Respected Sir,
I did ignoring pairHess error but. In next step there are error in
case.outputd. Again I proceed ignoring error.
In next step same error are occurred. in last when i run SCF the error
message is there is no case.ouputd file foe next step.
Sir, Please help me.

*SANJAY KUMAR SINGH*
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE : [phone] (Office)
FAX : [phone]
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[Peter Blaha]

I doubt that anybodey can help you.

Install a fresh version of WIEN2k.

Post by SANJAY KUMAR SINGH
Respected Sir,
I did ignoring pairHess error but. In next step there are error in case.outputd. Again I proceed ignoring error.
In next step same error are occurred. in last when i run SCF the error message is there is no case.ouputd file foe next step.
Sir, Please help me.
/SANJAY KUMAR SINGH/
JRF (DST), NEW DELHI
CONDENSED MATTER THEORY GROUP
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.), INDIA
Mobile : [phone]
PHONE : [phone] (Office)
FAX : [phone]
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien