Why don't you create the struct file with w2web ???
Mn1NPT= 781 R0=0.0001 RMT=2.1000 Z: 25.0
O 1NPT= 781 R0=0.0001 RMT=1.5600 Z: 8.0
La1NPT= 781 R0=0.0005 RMT=3.6200 Z: 57.0
We have put lots of effort into it to select meaningful parame
ttp://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100423/1bc4d143/attachment.htm>
The construction of atomic spheres with a certain RMT is only a mathematical
trick to obtain nicely represented wave functions and potentials in a
convenient way. Of course there is a weak dependency of results on RMT, because
series expansions converge better or worse with different RMTs, but ther
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