[Wien] minimun volume is too much different

=?iso-2022-jp?B?GyRCMiZaXxsoQg==?= hao at qs.t.u-tokyo.ac.jp
Sun Jun 11 07:34:13 CEST 2006


Dear Managers and Users:

    Recently I worked on a kind of materials which was calculated with OLCAO
method by others and synthesized in experiment. I used the calculated
results of others’ as original data. But when I optimized the volume, the
minimum volume is only a half of the values of others’ calculation and
experiment. I had used this procedure to optimize volume more accurately and
it worked successfully. Any advice will be welcome.



Thank you



Base wishes

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