[Wien] symmetry in optimization

[stargmoon]

Hi Lyudmila, 
 
Thanks a lot! Yes, I am using option NEWT, and the chang can not be ignored. I will try option PORT.
 
Also many thanks to Stefaan and Laurence.
 
Best Regards,
 
Stargmoon

Lyudmila Dobysheva <lyu at otf.pti.udm.ru> wrote:
In a message of 21 Jan 2005 01:29 stargmoon has wrote:

> It seems that the symmetry changes during the mini_lapw process. 

I guess that you have used the NEWT option in inM. I have written about such 
behavior recently in the mailing list. It is surprising for me as it is 
higher than simple numerical deviations. The difference in positions is too 
much at the first change (0.12473780 - 0.12482875= .00009) to be ignored, and 
then it may increase, as the forces become different for these, in fact 
equivalent, atoms. I think there is something wrong with this option NEWT. 
Try to use the PORT one. 

Best regards
Lyudmila Dobysheva 
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