[Wien] Your spheres are unphsically small Error

[Laurence Marks]

Move the H away from the O until:
a) The BVS is reasonable
b) The OH bond distance is standard.

This requires some thought.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Dec 10, 2019, 20:39 Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> Hi,
>     As Dr. Marks pointed out earlier in thread:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg19343.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tmxUIGqkGPUE2B9vKa94qPzZlRrSqFalVBVkac_d0-g&s=mJZnNEHW7hDpV9184I4a_Vzz5qnHCvwoXr_mP75GnJY&e=>
> &
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19331.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg19331.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tmxUIGqkGPUE2B9vKa94qPzZlRrSqFalVBVkac_d0-g&s=O5bY_OIAuMM_tXOEcd9xxn_GnQSBVs6-ozOzSmMcVqo&e=>
> 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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