[Wien] Your spheres are unphsically small Error

[Ashwani Kumar]

Hi,
    As Dr. Marks pointed out earlier in thread:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html
& https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19331.html
about missing of Hydrog in struct file of KHfOxalate (formula :
K4Hf(C2O4)4.5H2O). Could not found any other struc. data which mentions
coordinates of Hydrogen. However, structural file of K4Zr(C2O4)4.5H2O (ICSD
database) contains the Hydrogen position coordinates. Plan is to remove Zr
by Hf keeping rest same. But x_nn giving error during init_lapw.
"Your spheres are unphysically small. Most likely your str is wrong and
will lead to a crash later"  when default rmt accepted (even with reduction
0%). when i fixed RMT of Oxygen : 0.9 and Hydro:0.5 then case.outputnn
shows error for "atom 22 and 36 : Sums to 1.3700 GT *NNN*-Dis=1.3584"

*Summary :: init_lapw program not accepting RMT of Hydr. below 0.5 and
oxygen below 0.9 But when given H:0.5 and O:0.9, case.outputnn shows error *
case_setrmt.struct filei s attached (next post).
How to get rid of this error.

thanks,
A. kumar
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