<div dir="ltr"><div class="gmail_default" style=""><font face="georgia, serif">Dear sir,</font></div><div class="gmail_default" style=""><font face="georgia, serif">Thank you very much for these nice suggestions. I will go through the different .scf files and check the variation in EFG with their Parameters.</font></div><div class="gmail_default" style=""><font face="georgia, serif"><br></font></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div>With regards,</div><div>Ramsewak</div><div>Applied Nuclear Physics Division<br>Saha Institute of Nuclear Physics<br></div><div><br></div></div></div></div></div><br></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap <<a href="mailto:kashyaprs89@gmail.com">kashyaprs89@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:"arial narrow",sans-serif"><div class="gmail_default"><font face="georgia, serif">Dear sir,</font></div><div class="gmail_default"><font face="georgia, serif">Thank you for drawing this origin shift to my attention. Regarding the First query, I have compared both two method viz. Vol > b/a > c/a and 3-D variation. I have found the following results :</font></div><div class="gmail_default"><font face="georgia, serif">A) Taking 27 structure variation with 1% change (3D variation option)-</font></div><div class="gmail_default"><font face="georgia, serif"> TiNi_without_vol optimization :<br clear="all"></font></div><font face="georgia, serif"><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>a=7.804420<span class="gmail_default"> bohr</span> <span class="gmail_default" style="font-family:"arial narrow",sans-serif">;</span><span class="gmail_default" style="font-family:"arial narrow",sans-serif"></span> <span class="gmail_default"> </span> <span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>4.129921208<span class="gmail_default"> Ang</span><br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>b=5.365367<span class="gmail_default">
bohr
;</span> 2.839229944<span class="gmail_default"> Ang</span><br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>c=8.727774<span class="gmail_default">
bohr
;</span> <span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>4.6185391018<span class="gmail_default"> Ang</span><br><br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>TiNi_<span class="gmail_default">after_</span>vol optimization<span class="gmail_default"> </span><span class="gmail_default">:</span><br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>a = 7.884109<span class="gmail_default">
bohr
;</span> <span class="gmail_default"> </span>4.172090810 Ang
<br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>b = 5.294220<span class="gmail_default">
bohr
;</span> <span class="gmail_default"> </span>2.801580573 <span class="gmail_default"> Ang
</span> <br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>c = 8.839241<span class="gmail_default">
bohr; </span> <span class="gmail_default"> </span>4.677524898<span class="gmail_default">
Ang</span></font><span class="gmail_default">
</span><div><font face="arial narrow, sans-serif"><br></font></div><div><span class="gmail_default">B) </span><font face="georgia, serif"><span class="gmail_default">With Vol > b/a > c/a optimization :</span> </font></div><div><font face="georgia, serif"><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>Value of A is = 8.16927 bohr ; 4.32299 Ang<br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>Value of B is = 5.13974 bohr ; 2.71984 Ang<br><span class="gmail_default" style="font-family:"arial narrow",sans-serif"> </span>Value of C is = 8.77242 bohr ; 4.64217 Ang</font></div><div><br></div><div><div class="gmail_default">1. <font face="georgia, serif">Which one should be taken as optimized parameters?</font></div><div class="gmail_default"><font face="georgia, serif">2. How much this parameter difference affects EFG calculation i.e. sensitivity of EGF calculation??</font></div></div><div><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><br></div></div></div></div></div></div></div><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="georgia, serif">With regards,</font></div><div><font face="georgia, serif">Ramsewak</font></div><div><font face="georgia, serif">Applied Nuclear Physics Division<br>Saha Institute of Nuclear Physics<br></font></div><div><br></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap <<a href="mailto:kashyaprs89@gmail.com" target="_blank">kashyaprs89@gmail.com</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"><div dir="ltr"><div class="gmail_default"><font face="georgia, serif">Dear sir,</font></div><div class="gmail_default"><font face="georgia, serif">Thank you for providing the previous mail links having nice explanations. I have found that the Fortran script "findMINcboa" for calculation of c/a ratio has typographical error where volume is typed as ai*ai*ci instead of ai*bi*ci.</font></div><div class="gmail_default"><font face="georgia, serif"><br>I have another query: For Monoclinic structure I am facing a problem during initialization.<br>-----------------------Initial structure----------------------------<br>HfO2 <br>P LATTICE,NONEQUIV.ATOMS: 3 14_P21/c <br>MODE OF CALC=RELA unit=bohr<br> 9.672941 9.768561 10.009879 90.000000 99.180000 90.000000<br>ATOM -1: X=0.27640000 Y=0.45980000 Z=0.70740000<br> MULT= 4 ISPLIT= 8<br>ATOM -1:X= 0.72360000 Y=0.54020000 Z=0.29260000<br>ATOM -1:X= 0.72360000 Y=0.95980000 Z=0.79260000<br>ATOM -1:X= 0.27640000 Y=0.04020000 Z=0.20740000<br>Hf NPT= 781 R0=0.00000500 RMT= 1.8700 Z: 72.000<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=0.07090000 Y=0.16810000 Z=0.84380000<br> MULT= 4 ISPLIT= 8<br>ATOM -2:X= 0.92910000 Y=0.83190000 Z=0.15620000<br>ATOM -2:X= 0.92910000 Y=0.66810000 Z=0.65620000<br>ATOM -2:X= 0.07090000 Y=0.33190000 Z=0.34380000<br>O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.000<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 -3: X=0.44640000 Y=0.74460000 Z=0.97960000<br> MULT= 4 ISPLIT= 8<br>ATOM -3:X= 0.55360000 Y=0.25540000 Z=0.02040000<br>ATOM -3:X= 0.55360000 Y=0.24460000 Z=0.52040000<br>ATOM -3:X= 0.44640000 Y=0.75540000 Z=0.47960000<br>O NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.000<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> 0 NUMBER OF SYMMETRY OPERATIONS<br><br>----------------------------After accepting "Use struct-file generated by sgroup?" ----<br>HfO2 <br>P LATTICE,NONEQUIV.ATOMS: 3 14 P21/c<br>MODE OF CALC=RELA unit=bohr <br> 10.009879 9.672941 9.768561 90.000000 90.000000 99.180000<br>ATOM 1: X=0.20740000 Y=0.77640000 Z=0.95980000<br> MULT= 4 ISPLIT= 8<br> 1: X=0.29260000 Y=0.22360000 Z=0.45980000<br> 1: X=0.79260000 Y=0.22360000 Z=0.04020000<br> 1: X=0.70740000 Y=0.77640000 Z=0.54020000<br>Hf1 NPT= 781 R0=0.00000500 RMT= 1.8700 Z: 72.0<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=0.34380000 Y=0.57090000 Z=0.66810000<br> MULT= 4 ISPLIT= 8<br> 2: X=0.15620000 Y=0.42910000 Z=0.16810000<br> 2: X=0.65620000 Y=0.42910000 Z=0.33190000<br> 2: X=0.84380000 Y=0.57090000 Z=0.83190000<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0<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 3: X=0.47960000 Y=0.94640000 Z=0.24460000<br> MULT= 4 ISPLIT= 8<br> 3: X=0.02040000 Y=0.05360000 Z=0.74460000<br> 3: X=0.52040000 Y=0.05360000 Z=0.75540000<br> 3: X=0.97960000 Y=0.94640000 Z=0.25540000<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0<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> 4 NUMBER OF SYMMETRY OPERATIONS<br> <br>----Here the lattice parameters are changed in cyclic order but atomic positions are not. Should I have to accept the "Use struct-file generated by sgroup?" or not.<br>I have read the previous answer of Peter sir, <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11595.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11595.html</a> . I saw that it has "SPACE GROUP CONTAINS INVERSION" and I have to change beta to gamma also. What should I do to get the correct atomic position also??<br></font></div><div class="gmail_default"><font face="georgia, serif"><br></font></div><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="georgia, serif">With regards,</font></div><div><font face="georgia, serif">Ramsewak</font></div><div><font face="georgia, serif">Applied Nuclear Physics Division<br>Saha Institute of Nuclear Physics<br></font></div><div><br></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 17, 2020 at 10:23 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.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">
<div>
<p>Suggested reading:</p>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html</a><br>
<div><br>
</div>
<div>On 9/16/2020 12:18 AM, Ramsewak Kashyap
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default"><font face="arial,
sans-serif">Dear Wien2k team/users,</font></div>
<div class="gmail_default">
<pre style="white-space:pre-wrap;color:rgb(0,0,0)"><font face="arial, sans-serif">Which method is best for optimizing orthorhombic structure:
i) option (6) "Vary A,B,C (3-D case)" or
ii) optimization by volume > then> b/a > then > c/a .
and for monoclinic also, is this method applicable or not? If not then which one is most appropriate?</font></pre>
</div>
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</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>With regards,</div>
<div>Ramsewak</div>
<div>Applied Nuclear Physics Division<br>
Saha Institute of Nuclear Physics<br>
</div>
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