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<title>[Wien] Phonon difficulties</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The number of k-points seems to be too low (I guess, but I may be
wrong)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Improve the k-mesh<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Increase the rk_max<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Improve the force convergence(0.004 mRy)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Are u running –sp- phonon calculation?<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> Saturday, February 12, 2011
9:01 AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
Phonon difficulties</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 wien2k users,<br>
<br>
I am doing phonon calculation for the given example in the manual
"AlNi" I<br>
have used supercell 2x2x2 and displacement of atom 0.03 Angstrom by<br>
default. It is taking the displacement of the atoms 8 and 9 in the<br>
"AlNi.d45" as<br>
<br>
0.005186 0.000000
0.000000 <st1:GivenName w:st="on">Al</st1:GivenName>
8<br>
0.005186 0.000000
0.000000 Ni 9<br>
<br>
And see the forces bellow for the atom 8th <st1:GivenName w:st="on">Al</st1:GivenName>
and 9th Ni.<br>
It is giving huge forces in all direction particularly Fx. And force<br>
constant plot gives negative values.Here is my AlNi.dat file please see<br>
it.<br>
<br>
<br>
----------------------------------------------------------------------------<br>
! Phonon-file by phonon2wien2k from AlNi.d45<br>
! :RKM : MATRIX SIZE 1365LOs: 152 RKM= 6.97 WEIGHT= 1.00 PGR:<br>
! :KPT : NUMBER OF K-POINTS: 112<br>
5.784714 0.000000 0.000000<br>
0.000000 5.784714 0.000000<br>
0.000000 0.000000 5.784714<br>
0.2500000
0.2500000 0.2500000 0.0051860
0.0000000 <br>
0.0000000<br>
1 A 0.7500000 0.7500000 0.7500000
0.2400 -0.0070 0.0020<br>
2 A 0.2500000 0.7500000
0.7500000 0.1280
-0.0560 -0.0420<br>
3 A 0.7500000 0.2500000
0.7500000 -0.2400
0.0090 -0.0380<br>
4 A 0.2500000 0.2500000
0.7500000 0.4160
0.0570 -0.0070<br>
5 A 0.7500000 0.7500000
0.2500000 -0.2440
-0.0490 0.0000<br>
6 A 0.2500000 0.7500000
0.2500000 0.4230
-0.0170 0.0480<br>
7 A 0.7500000 0.2500000
0.2500000 1.7240
0.0420 0.0300<br>
8 A 0.2500000 0.2500000
0.2500000 -8.2650 0.0130
0.0050<br>
9 N 0.0000000 0.0000000
0.0000000 0.7010
0.3900 0.3880<br>
10 N 0.5000000 0.0000000
0.0000000 0.7680
-0.5280 -0.5150<br>
11 N 0.0000000 0.5000000
0.0000000 0.7000
-0.3810 0.3810<br>
12 N 0.5000000 0.5000000
0.0000000 0.7610
0.5210 -0.5240<br>
13 N 0.0000000 0.0000000
0.5000000 0.7000
0.3790 -0.3840<br>
14 N 0.5000000 0.0000000
0.5000000 0.7590
-0.5280 0.5120<br>
15 N 0.0000000 0.5000000
0.5000000 0.7110
-0.3790 -0.3790<br>
16 N 0.5000000 0.5000000
0.5000000 0.7290
0.5260 0.5230<br>
0.0000000
0.0000000 0.0000000 0.0051860
0.0000000 <br>
0.0000000<br>
1 A 0.7500000 0.7500000
0.7500000 0.7300
0.4470 0.4620<br>
2 A 0.2500000 0.7500000 0.7500000
0.7300 -0.6140 -0.5990<br>
3 A 0.7500000 0.2500000
0.7500000 0.7390
-0.4440 0.4630<br>
4 A 0.2500000 0.2500000
0.7500000 0.7140
0.6120 -0.5980<br>
5 A 0.7500000 0.7500000
0.2500000 0.7390
0.4520 -0.4590<br>
6 A 0.2500000 0.7500000
0.2500000 0.7160
-0.6110 0.5960<br>
7 A 0.7500000 0.2500000
0.2500000 0.7520
-0.4480 -0.4620<br>
8 A 0.2500000 0.2500000
0.2500000 0.6970
0.6090 0.5990<br>
9 N 0.0000000 0.0000000
0.0000000 -5.6470 -0.0200
-0.0170<br>
10 N 0.5000000 0.0000000
0.0000000 -0.2730
0.0150 0.0150<br>
11 N 0.0000000 0.5000000
0.0000000 -0.0710
0.0210 0.0390<br>
12 N 0.5000000 0.5000000
0.0000000 0.4970
-0.0240 -0.0400<br>
13 N 0.0000000 0.0000000
0.5000000 -0.0650
0.0400 0.0200<br>
14 N 0.5000000 0.0000000
0.5000000 0.4970
-0.0410 -0.0260<br>
15 N 0.0000000 0.5000000
0.5000000 -0.7700 -0.0340
-0.0330<br>
16 N 0.5000000 0.5000000
0.5000000 -0.0010
0.0420 0.0400<br>
----------------------------------------------------------------------------<br>
<br>
<br>
What should I do to resolve it?Please help me in this regard.Any help will<br>
be very helpfull for me.<br>
<br>
reds,<br>
Uday<br>
Research scholar<br>
Dept.of Physics<br>
IIT <st2:City w:st="on"><st2:place w:st="on">Kanpur</st2:place></st2:City><br>
<st2:country-region w:st="on"><st2:place w:st="on">India</st2:place></st2:country-region><br>
_______________________________________________<br>
<st1:Sn w:st="on">Wien</st1: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></span></font>
<o:p></o:p></p>
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<p class=avgcert color="#000000"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>No virus found in this message.<br>
Checked by AVG - <a href="http://www.avg.com">www.avg.com</a><br>
Version: 10.0.1170 / Virus Database: 1435/3438 - Release Date: 02/11/11<o:p></o:p></span></font></p>
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