[Wien] Your spheres are unphsically small Error

[Ashwani Kumar]

I was thinking the same : changed H atom (36th) x,y,z coordinates very
minutely to make O-H bond : ~1.6 bohr (equiavalent to other O-H bonds in
crystal structure). Now x_nn did executed without any error or warning. Is
there any code/programe available where if bond length between two atoms is
increased then it can give new exact x,y,z coordinates. Becoz it's
difficult to select manually x,y,z coordinates which just increase the bond
length but do not disturb bond angles/dihedral arrangements.

thanking you,
A. Kumar

On Wed, Dec 11, 2019 at 9:14 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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