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This seems to be a simple error, overlapping spheres, you have RMT=2.5<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Aamir Shafique <aamrshafique@gmail.com><br>
<b>Enviado:</b> miércoles, 31 de julio de 2019 08:41 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> [Wien] wien2k error during initialization</font>
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<div class="x_gmail_default" style="font-size:large; color:#0b5394">Dear wien2k users,</div>
<div class="x_gmail_default" style="font-size:large; color:#0b5394">
<div class="x_gmail_default" style="font-size:large; color:rgb(11,83,148)">Hope you are doing well. I am trying to initialize the uniaxial strained structure but I got the following error:</div>
<div class="x_gmail_default" style="font-size:large; color:rgb(11,83,148)">NN ENDS<br>
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w<br>
-----> check in 01.outputnn for overlapping spheres, <br>
coordination and nearest neighbor distances<br>
-----> continue with sgroup or edit the 01.struct file (c/e)<br>
c<br>
next is sgroup <br>
> sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br>
Names of point group: 3m1 3m1 C3v<br>
Names of point group: 3m1 3m1 C3v<br>
Names of point group: 3m1 3m1 C3v<br>
Names of point group: -3m1 -3 2/m 1 D3d<br>
NOTE: atom positions and space group operations<br>
Number and name of space group: 166 (R -3 m)<br>
warning: !!! Bravais lattice has changed.<br>
-----> check in 01.outputsgroup for proper symmetry, compare<br>
with your struct file and later with 01.outputs<br>
sgroup has also produced a new struct file based on your old one.<br>
If you see warnings above, consider to use the newly generated <br>
struct file, which you can view (edit) now.<br>
-----> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? (c/e)<br>
c<br>
next is symmery <br>
> symmetry (16:28:06) SPACE GROUP CONTAINS INVERSION<br>
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 2 ISYM: 6 NSYM 4<br>
ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 2 ISYM: 6 NSYM 4<br>
ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 2 ISYM: 6 NSYM 4<br>
ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 1 ISYM: 12 NSYM 4<br>
ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br>
-----> check in 01.outputs the symmetry operations, <br>
the point symmetries and compare with results from sgroup<br>
if you find errors (often from rounding errors of positions), apply x patchsymm<br>
-----> continue with lstart or edit the 01.struct_st file (c/e/x)</div>
<div class="x_gmail_default" style="font-size:large; color:rgb(11,83,148)">Can you give some suggestion?</div>
<div class="x_gmail_default" style="font-size:large; color:rgb(11,83,148)">I have the struct file to this email.</div>
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<p class="x_MsoNormal"><b><span style="font-size:13pt; color:rgb(46,116,181)">With Best Regards,
</span></b></p>
<p class="x_MsoNormal"><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"> </span></p>
<p class="x_MsoNormal"><b><span style="font-size:14pt; font-family:"Book Antiqua",serif; color:rgb(46,116,181)">Aamir Shafique<br>
</span></b></p>
<p class="x_MsoNormal"><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
<p class="x_MsoNormal"><b><span style="font-family:"Arial Narrow",sans-serif; color:rgb(191,143,0)">-----------------------------------------------------------------</span></b><span style="font-family:"Calibri",sans-serif; color:black"><br>
</span><b><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:navy">Postdoctoral fellow</span></b><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
<p class="x_MsoNormal"><b><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:navy">Physical Sciences and Engineering</span></b><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
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</span></b><b><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(51,153,102)">King Abdullah University of Science and Technology
</span></b><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
<p class="x_MsoNormal"><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(51,153,102)" lang="PT-BR"></span><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(51,153,102)" lang="PT-BR"><span></span><span>Thuwal 23955</span>,
Saudia Arabia.</span><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
<p class="x_MsoNormal"><span style="font-size:9pt; font-family:Wingdings; color:black">(</span><b><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(130,130,130)"> Direct</span></b><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(130,130,130)">
- +966 54 5351602</span><span style="font-size:11pt; font-family:"Calibri",sans-serif; color:rgb(31,73,125)"></span></p>
<span style="font-size:9pt; font-family:Wingdings; color:black">*</span><span style="font-size:9pt; font-family:"Tahoma",sans-serif; color:rgb(130,130,130)">
<b>Email</b> – <a href="mailto:ukkayani@hec.gov.pk" target="_blank">aamir.shafique@kaust.edu.sa</a>
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