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....@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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tmxUIGqkGPUE2B9vKa94qPzZlRrSqFalVBVkac_d0-g&s=v0b2rllW7Ex1rSj1-qGjCTVAdOXb0zKNGE9hgRy8FvQ&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=tmxUIGqkGPUE2B9vKa94qPzZlRrSqFalVBVkac_d0-g&s=g1zX5vAip0p96UHQYdNMMElV4uA8huqRyWNAciwBJRs&e= >
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