[Pw_forum] Question on geometry relaxation
vu ongphuong
ongphuongvu at yahoo.com
Sun Apr 22 17:01:39 CEST 2007
Dear users,
I am trying to get the optimized geometry of monoclinic ZrO_{2} which have 4 parameters:
a =/ b =/ c and angle \beta = (c,a) =/ 90.
I don't know how to run a relaxation in which 4 parameters should be optimized at the same time. Is it right if I set the input file the same as the one for lattice constant calculation, but using calculation='md'?
Please help me,
Thank you very much,
opvu,
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