<div dir="ltr">Thank you Prof Peter<div>It was 1-P1 sgroup.</div><div><br></div><div>Happy New Year !!!</div><div><br></div><div>Sincerely</div><div>Bhamu</div><div><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="color:rgb(0,0,0)"><br><br></span></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes, you should use   H  lattice type.<br>
<br>
This avoids rounding problems from non-integer lattice vectors, ....<br>
<br>
<br>
On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Peter<br>
During the initialisation of a functionalised hexagonal 2D structure, I<br>
am getting the below message.<br>
<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
 Angle Gamma is exactly 120. degrees.<br>
 If this is supposed to be a hexagonal lattice, *STOP and put  H<br>
 lattice type*<br>
 alpha(3) .gt. 91.0; reset to 90.1<br>
0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w<br>
<br>
<br>
Is this a type of error? Should I put "H" lattice type of may continue?<br>
<br>
<br>
Wishing you all a very Happy New Year!!!<br>
<br>
Cheers ...!!!<br>
<br>
Sincerely<br>
<br>
Dr. K. C. Bhamu<br>
(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
Department of Physics<br>
Goa University, Goa-403 206<br>
India<br>
Mob. No.  +91-9975238952<br>
<br>
<br>
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</blockquote>
<br>
-- <br>
<br>
                                      P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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</blockquote></div><br></div></div>