Dear all,
I want to calculate the electronic structure of Nd(OH)3 and already experienced
problems in generating the structure file. I used struct gen in w2web
interface, giving the structural data in appropriate boxes. However, when I
click set authomatic rmt radii, the response of the programme for Nd atom is
0.00. The structural data are as follows:
s.g. 176, a= 6.418 A, c=3.743 A, gamma=120 deg, Z=2
Nd (0.333 0.667 0.25) at 2c
O (0.3923 0.3108 0.25) at 6h.
Moreover, the multiplicity generated by the programme for Nd site equals to 6
instead of 2.
Any help is appreciated.
Regards,
Igor
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