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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear <st2:PersonName w:st="on"><st1:title w:st="on">Prof.</st1:title> <st1:Sn
w:st="on">Blaha</st1:Sn></st2:PersonName>, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I guess my querie may be inappropriate in the Wien2k mailing list.
Still, first I would request <st2:PersonName w:st="on"><st1:title w:st="on">Prof.</st1:title>
<st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName> to kindly give me permission
and help me in sorting the issue in PHONON which actually is not a Wien2k
problem. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>After I imported the case.dsy file ( forces convergence obtained with
0.01 mRy) in phonon software and incorporated the lattice parameters of the
supercell and the number of atoms, I applied the translational and rotational invariances,
I get the Do Report in PHONON. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Then I am asked to restore symmetry and fit the frequencies and I get
the following in PHONON<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>First mark “yes” at restore symmetry. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I am not sure at this point and I also do not get the force constants
although there are no errors in the Do Report. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The supercell is Pmma_51 with 12 atoms with 3 different inequivalent
atoms. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can I send you the case.dsy file for your perusal. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thanks and regards <o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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