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<title>Re: [Wien] PHONON calculation</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Please try to use 2x2x1 or 1x1x2 type of supercells and see if the same
thing happens. You should also go by what <st1:PersonName w:st="on"><st2:title
w:st="on">Prof.</st2:title> <st2:Sn w:st="on">Blaha</st2:Sn></st1:PersonName>
has suggested. <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'>SG <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> Friday, January 14, 2011
6:29 PM<br>
<b><span style='font-weight:bold'>To:</span></b> <st1:PersonName w:st="on"><st2:GivenName
w:st="on">A</st2:GivenName> <st2:middlename w:st="on">Mailing list</st2:middlename>
<st2:middlename w:st="on">for</st2:middlename> <st2:middlename w:st="on">WIEN2k</st2:middlename>
<st2:Sn w:st="on">users</st2:Sn></st1:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st2:Sn w:st="on">Wien</st2:Sn>]
PHONON calculation</span></font><o:p></o:p></p>
</div>
<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:GivenName
w:st="on">SUDDHASATTWA</st2:GivenName><br>
I am sending this mail to you only.<br>
I am doing PHONON calculation using WIEN2K.I am making super cell like<br>
2x2x2 and making *.D45 file using phonon.Now while doing init_phono_lapw I<br>
put nn=2. It ask for the new structure file created.I don't accept the new<br>
structure file.Next comes the space group option as given bellow<br>
<br>
-----> DO YOU WANT TO USE THE NEW case_1.struct_nn file (y/n)<br>
n<br>
<br>
warning: !!! Struct file is not consistent with space group found.<br>
Number and name of space group: 99 (P 4 m m)<br>
warning: !!! Number of inequivalent atoms has changed.<br>
!!! Old value=
16 New value= 8<br>
warning: !!! Struct file is not consistent with space group found.<br>
-----> check in case_1.outputsgroup for proper
symmetry, compare<br>
with your struct file and
later with case_1.outputs<br>
sgroup has also produced a new
struct file based on your old one.<br>
If you see warnings above,
consider to use the newly generated<br>
struct file, which you can
view (edit) now.<br>
-----> continue with symmetry or edit case_1.struct_sgroup ?
(c/e)<br>
<br>
If I continue with this then I see the space group have changed for the<br>
super cell than the original structure<br>
<br>
Is it right way to do that?<br>
<br>
<br>
In fact I have done phonon calculation for other 3-4 examples but all of<br>
them giving negative force and negative dispersion.<br>
<br>
<br>
Have you done PHONON calculation successfully for any structure using WIEN2K?<br>
Please help me.<br>
<br>
Regards,<br>
<st1:PersonName w:st="on"><st2:GivenName w:st="on">Uday</st2:GivenName> <st2:middlename
w:st="on">Bhanu</st2:middlename> <st2:Sn w:st="on">Paramanik</st2:Sn></st1:PersonName><br>
Dept.of Physics<br>
IIT <st1:City w:st="on"><st1:place w:st="on">Kanpur</st1:place></st1:City><br>
<br>
<br>
> Do not accept the new structure file.<br>
><br>
> It is also mentioned in the UG that<br>
><br>
> "...sgroup might change the unit cell and then the collection of forces<br>
> into<br>
> the original supercell is not possible"<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> _____<br>
><br>
> From: wien-bounces@zeus.theochem.tuwien.ac.at<br>
> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>]
On Behalf Of<br>
> puday@iitk.ac.in<br>
> Sent: Tuesday, January 11, 2011 12:19 PM<br>
> To: Wien@zeus.theochem.tuwien.ac.at<br>
> Subject: [<st2:Sn w:st="on">Wien</st2:Sn>] PHONON calculation<br>
><br>
><br>
><br>
> Dear <st1:PersonName w:st="on"><st2:title w:st="on">Prof</st2:title> <st2:Sn
w:st="on">Blaha</st2:Sn></st1:PersonName> and <st2:Sn w:st="on">WIEN</st2: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 <st2:GivenName
w:st="on">Al</st2: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<br>
> 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 Institute of Technology, <st1:City w:st="on"><st1:place w:st="on">Kanpur</st1:place></st1:City><br>
> _______________________________________________<br>
> <st2:Sn w:st="on">Wien</st2:Sn> mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
> _____<br>
><br>
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><br>
> _______________________________________________<br>
> <st2:Sn w:st="on">Wien</st2:Sn> mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
<br>
<br>
<br>
_______________________________________________<br>
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Wien@zeus.theochem.tuwien.ac.at<br>
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