[Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]

[Richard Clements]

Hi Lilonghua,

Thanks - you are right, however in my case.struct there was a variable
position and I received the same error. There was a small coding error in
one of the pairhess files which caused that problem in a structure which
does have a minimisable atomic position. Professors Blaha and Marks kindly
published a fix and commentary on the error several weeks ago which will
solve the problem if you run up against it.

Regards,

Richard Clements

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of lilonghua
Sent: Friday, 22 May 2009 5:46 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]

 

Hi,

I think it may due to your struct is incorrect! I have tried Mg2SiO4
(Fd-3m), it was just all right. And I found the " 

'PairHe' - Error, structure does not appear to have variable positions!" in
NaCl and CsCl struct, but I think it not the pairhess's error, because in
these structures, every atoms at site (0,0,0) or (0.5,0.5,0.5), even min,
they shouldn't change their postions! Just my own opinion.

 

2009-05-22 

  _____  

lilonghua 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090522/640cd657/attachment.html