<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Internal optimization will handle this; I suggest doing this first to get an adequate starting point (then do volume+internal).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I STRONGLY suggest that you check the bond-valence sums (BVS) first as this is trivial. The H should be near 1, the O near 2 etc (within standard deviations, e.g. google BVS.)</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 11, 2019 at 12:29 PM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>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.</div><div><br></div><div>thanking you,</div><div>A. Kumar<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 11, 2019 at 9:14 AM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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 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" target="_blank">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" target="_blank">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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=" rel="noreferrer" target="_blank">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=" rel="noreferrer" target="_blank">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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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>