<DIV>Hi Lyudmila, </DIV>
<DIV> </DIV>
<DIV>Thanks a lot! Yes, I am using option NEWT, and the chang can not be ignored. I will try option PORT.</DIV>
<DIV> </DIV>
<DIV>Also many thanks to Stefaan and Laurence.</DIV>
<DIV> </DIV>
<DIV>Best Regards,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Lyudmila Dobysheva <lyu@otf.pti.udm.ru></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">In a message of 21 Jan 2005 01:29 stargmoon has wrote:<BR><BR>> It seems that the symmetry changes during the mini_lapw process. <BR><BR>I guess that you have used the NEWT option in inM. I have written about such <BR>behavior recently in the mailing list. It is surprising for me as it is <BR>higher than simple numerical deviations. The difference in positions is too <BR>much at the first change (0.12473780 - 0.12482875= .00009) to be ignored, and <BR>then it may increase, as the forces become different for these, in fact <BR>equivalent, atoms. I think there is something wrong with this option NEWT. <BR>Try to use the PORT one. <BR><BR>Best regards<BR>Lyudmila Dobysheva <BR>------------------------------------------------------------------<BR>Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118<BR>Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<BR>426001!
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