21.09.2020 11:18, Ramsewak Kashyap wrote:
I have compared both two method viz. Vol > b/a > c/a and
3-D variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol optimization :
a=7.804420bohr ;4.129921208Ang
Dear sir,
Thank you for drawing this origin shift to my attention. Regarding the
First query, I have compared both two method viz. Vol > b/a > c/a and 3-D
variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol
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