Thank you, but it can be get from the output file that the fractional coordinates can be recognized by the program and have been converted to cartesian. -----Original E-mail----- From: bincc123 <[email protected]> Sent time: 2010-01-05 19:08:46 To: [email protected] CC: Subject: Re:[SIESTA-L] The strange movement of atom position
在2010-01-05 18:19:15，"ZhengPing Fu" <[email protected]> 写道： >Dear Siesta Users > >I try to geo-optimize TiO2(101) slab, the input file and output file >are attached. >In the input file, I use the Zmatrix format and keep some of the atoms >immobile and others movable. However, the coordinates of the movable atoms >change to zero after the "CG move =0", then the process is broken. >I wonder what's wrong in my input file, any suggestion? > >Thanks > >zhengping > > >-- > >Dept. Mat. Sci. & Eng. >Univ. Sci. & Tech. China >Hefei, Anhui, 230026 >P.R.China >[email protected], [email protected] I think there is a problem that you use Ang.in ZM.UnitsLength,so in %block Zmatrix you should ues Ang. -- Dept. Mat. Sci. & Eng. Univ. Sci. & Tech. China Hefei, Anhui, 230026 P.R.China [email protected], [email protected] 86-13855145679
