<div dir="rtl"><div dir="ltr">Dear Peter</div><div dir="ltr">Of course I repeated that calculation few times, every time with a new session name and new directory</div><div dir="ltr">Still without success.</div><div dir="ltr">The reason I didn't want to use that higher symmetry was to do relaxation of the atoms (and vacancy) without enforcing symmetry considerations.</div><div dir="ltr">Best regards, Victor</div><div dir="ltr"><br></div><div dir="ltr"><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div dir="ltr">2016-11-10 16:12 GMT+02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">a) You must not ignore warnings of nn (and of sgroup).<br>
<br>
b) If you do and continue the initialization until it stops, it has created a wrong case.inst file, and thus this file must be removed again before you make a new trial (or make a new directory and copy just the case.struct file. So this explains the first two problems you report.<br>
<br>
c) I do not understand what you did to obtain multiple vacancies.<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span>
I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;<br></span>
original space group : /I4///mmm)/ with 64 atoms.<span><br>
<br>
I did it manually putting only 63 atoms in a P1 space group<br>
<br>
when I used 'nn' it gave mean error:<br>
<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
<br>
First I didn't change it (and also didn't change space group into higher<br>
symmetry, as I planned to relax the atoms) and got an stop 'error ':<br>
<br>
error: command /home/refelov/WIEN2k_13/lapw1c lapw1.def failed<br>
<br>
with lots of raws:<br>
<br>
_nb in zhcgst.F 640 128<br>
<br>
<br>
I have to mention that I used "complex calculation (no inversion)"<br>
<br>
<br>
<br>
The next time I used the suggested file made by nn: case.struc_nn as the<br>
case.struc<br>
<br>
Now I had 63 atoms in 23 wykocf positions in primitive space group (P).<br>
<br>
sgroup found: 99 (P 4 m m).<br>
<br>
I didn't change the space group and got “lstart lstart.def failed”<br>
<br>
<br>
also:<br>
<br>
error: U4Al7Si5_Si_vacancy5.inst not consistent with Z<br>
edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z<br>
in StructGen!<br>
<br>
<br>
Now I went back and agreed to change the space group....and I saw that<br>
more atoms are missing (I only wanted to 1 vacancy!)<br>
<br>
Any idea how to proceed?<br>
<br>
Victor<br>
<br>
<br>
<br></span>
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