<div dir="auto">Move the H away from the O until:<div dir="auto">a) The BVS is reasonable</div><div dir="auto">b) The OH bond distance is standard.</div><div dir="auto"><br></div><div dir="auto">This requires some thought.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 10, 2019, 20:39 Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div>    As Dr. Marks pointed out earlier in thread: <a href="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=" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html</a> & <a href="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=" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19331.html</a><br>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. <br></div><div>"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 <b>NNN</b>-Dis=1.3584" <br></div><div><b>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 <br></b></div><div>case_setrmt.struct filei s attached (next post). <br></div><div>How to get rid of this error. <br><br></div><div>thanks,<br></div><div>A. kumar<br></div></div></div>
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