[Wien] minimun volume is too much different
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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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