<div dir="ltr"><span id="result_box" class="" lang="en"><span>What</span> <span class="">should</span> <span class="">I</span> <span class="">do</span> <span class="">now?</span></span></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 19, 2015 at 4:25 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">This looks ok now.<span class=""><br>
<br>
On 03/19/2015 09:22 AM, Khandmaa TS wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
TiC<br>
F   LATTICE,NONEQUIV.ATOMS:  2<br>
MODE OF CALC=RELA unit=ang<br>
   8.178738  8.178738  8.178738 90.000000 90.000000 90.000000<br>
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
           MULT= 1          ISPLIT= 2<br>
Ti         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 22.0<br>
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000<br>
                      0.0000000 1.0000000 0.0000000<br>
                      0.0000000 0.0000000 1.0000000<br>
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
           MULT= 1          ISPLIT= 2<br>
C          NPT=  781  R0=0.00010000 RMT=    1.7700   Z:  6.0<br>
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000<br>
                      0.0000000 1.0000000 0.0000000<br>
                      0.0000000 0.0000000 1.0000000<br>
   48      NUMBER OF SYMMETRY OPERATIONS<br>
</blockquote></span>
...<div class="HOEnZb"><div class="h5"><br>
<br>
-- <br>
<br>
                                      P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a>             FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
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</div></div></blockquote></div><br></div>