<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Several Points:</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">a) Please read <a href="http://www.wien2k.at/reg_user/mailing_list/">http://www.wien2k.at/reg_user/mailing_list/</a> for information on what type of information is needed before you make a post. For certain you have not provided enough.</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">b) The error being reported is correct (albeit with a spelling error). You probably have overlapping atoms due to inaccurate positions, partial occupancies, inappropriate units (confused au and Angstroms) or similar. Please use a code to view your structure. Many people use Xcrygen; I like Atoms (<a href="http://www.shapesoftware.com/">www.shapesoftware.com/</a>)</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">c) Probably the CIF is wrong. While CIF is a standard, unfortunately certain sources (e.g. other DFT codes) do not perform the translation correctly. You may also have typed in the command incorrectly.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 12, 2021 at 8:43 AM <<a href="mailto:413119008@nitt.edu">413119008@nitt.edu</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">Sir,<br>
<br>
I am using Wien2k19.2 in my workstation with ubuntu os and when i try <br>
to generate the structure by generating template and giving the <br>
lattice parameters manually and then run initialiastion, i am getting <br>
the following error<br>
<br>
<br>
next is setrmt<br>
next is nn<br>
STOP NN ENDS<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit, <br>
dstmax (about 1.d-5, 20)]<br>
DSTMAX: 34.677261360000003<br>
iix,iiy,iiz 5 5 5 31.670405000000002 <br>
31.670405000000002 156.20388000000000<br>
<br>
<br>
<br>
UNPHYSICAL RROR: Your sphere sizes are unphysically small !!!!<br>
Most likely your structure is WRONG and will lead to a crash later<br>
You should probably stop and recheck your struct file<br>
<br>
ERROR: automatic initialization stopped due to problems above.<br>
<br>
also when i try to import the structure file in cif format the <br>
system is not accepting.so i request you to help me in this regard<br>
<br>
with regards<br>
<br>
<br>
Narayanan Namoodiri<br>
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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>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>