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<title>[Wien] PHONON calculation</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Do not accept the new structure file. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>It is also mentioned in the UG that<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>“…..sgroup might change the unit cell and then the
collection of forces into the original supercell is not possible”<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>
<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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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>puday@iitk.ac.in<br>
<b><span style='font-weight:bold'>Sent:</span></b> Tuesday, January 11, 2011
12:19 PM<br>
<b><span style='font-weight:bold'>To:</span></b> Wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
PHONON calculation</span></font><o:p></o:p></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p><font size=2 face="Times New Roman"><span style='font-size:10.0pt'>Dear <st2:PersonName
w:st="on"><st1:title w:st="on">Prof</st1:title> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
and <st1:Sn w:st="on">WIEN</st1:Sn> user,<br>
I am doing PHONON calculation of "AlNi" as given example in the
manual.I<br>
am making the supercell 2x2x2(16 atoms) of this cubic symmetry using<br>
phonon and I get a file *.d45 and this file I am using the input structure<br>
file in WIEN2K.<br>
Now I am running init_phonon_lapw<br>
I am putting nn=2<br>
and this warning is coming.....<br>
<br>
ATOM 16
Ni ATOM 8 <st1:GivenName
w:st="on">Al</st1:GivenName><br>
RMT( 16)=2.28000 AND RMT( 8)=2.02000<br>
SUMS TO 4.30000 LT. NN-DIST= 4.70099<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
FORTRAN STOP NN created a new CASE.STRUCT_NN FILE<br>
0.021u 0.001s 0:01.22 1.6% 0+0k 0+0io 0pf+0w<br>
-----> check in case_1.outputnn for overlapping spheres,<br>
coordination and nearest neighbor
distances<br>
-----> DO YOU WANT TO USE THE NEW case_1.struct_nn file (y/n)<br>
<br>
<br>
If I accept this new structure file and new space group 99 (P 4 m m) then<br>
the program is running but while calculating Hellmann-Feynman forces and<br>
dispersion curve I am not getting same as given in the example. Forces and<br>
Dispersion curve going into negative!!<br>
<br>
<br>
One thing is written in the WIEN2K user manual I am putting that line here.<br>
<br>
Please use mainly nn to reduce equivalent atoms. sgroup might change the<br>
unitcell and than the collection of forces into the original supercell is<br>
not possible (or quite difficult).<br>
<br>
I don't understand these lines.<br>
Any help will be highly appreciated.<br>
<br>
<br>
Regards,<br>
Uday<br>
Dept.of Physics<br>
Indian <st2:PlaceType w:st="on">Institute</st2:PlaceType> of <st2:PlaceName
w:st="on">Technology</st2:PlaceName>, <st2:City w:st="on"><st2:place w:st="on">Kanpur</st2:place></st2:City><br>
_______________________________________________<br>
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Wien@zeus.theochem.tuwien.ac.at<br>
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<o:p></o:p></p>
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