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<title>Re: [Wien] Suggestions on the Hellmann-Feynman Force File:
analyse_phonon_lapw</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Dr.Blaha,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thank you very much for the detailed reply. The number of k-points was
1188 in the IBZ with RKmax=7.00; number of atoms being 12 with RMT=2.50 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I plan for increasing the RKmax to 8.00 and also running the scf with
fc 0.05 as you suggested with number of atoms to 18. <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'>Thank you <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><st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName>
<st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Thursday, January 20, 2011
1:33 PM<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> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Suggestions on the Hellmann-Feynman Force File: analyse_phonon_lapw</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'>In
principle the sum of forces should be exactly zero, in practice they never are.<br>
This can be: lack of scf convergence, or too small RKmax, or K-points, or
numerics (spheres,....)<br>
<br>
Your forces look "reasonable", but:<br>
<br>
"Test" your results:<br>
<br>
a) Calculate phonons with these forces.<br>
b) continue the scf (eg. -fc 0.05) and recalculate phonons. How much did they
differ ?<br>
c) increase (of if already large, decrease) RKMAX and check how much phonons
change.<br>
d) increase/decrease k-mesh ---> how do phonons change.<br>
<br>
Am 20.01.2011 07:36, schrieb <st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName>:<br>
> Dear Wien2k users,<br>
><br>
> I have carried out the phonon calculations on AB2 system and after analyse_phonon_lapw,
I get the following<br>
><br>
> Sum of forces (should be zero) for case 1: 0.1140 0.0000 0.0000<br>
><br>
> Sum of forces (should be zero) for case 2: -0.1000 0.0000 -0.0160<br>
><br>
> Sum of forces (should be zero) for case 3: 0.0010 0.0390 -0.0030<br>
><br>
> Sum of forces (should be zero) for case 4: 0.0010 -0.0270 -0.0080<br>
><br>
> Sum of forces (should be zero) for case 5: 0.0060 0.0000 0.0810<br>
><br>
> Sum of forces (should be zero) for case 6: 0.0120 0.0000 -0.1070<br>
><br>
> Sum of forces (should be zero) for case 7: -0.0120 0.0000 0.0070<br>
><br>
> Sum of forces (should be zero) for case 8: 0.0140 0.0000 -0.0060<br>
><br>
> Sum of forces (should be zero) for case 9: 0.0040 -0.0160 0.0050<br>
><br>
> Sum of forces (should be zero) for case 10: 0.0090 -0.0060 -0.0100<br>
><br>
> Sum of forces (should be zero) for case 11: 0.0100 0.0000 0.0260<br>
><br>
> Sum of forces (should be zero) for case 12: 0.0060 0.0000 -0.0230<br>
><br>
> Sum of forces (should be zero) for case 13: -0.1000 0.0000 0.0010<br>
><br>
> Sum of forces (should be zero) for case 14: 0.1050 0.0000 0.0110<br>
><br>
> Sum of forces (should be zero) for case 15: 0.0060 -0.0180 0.0100<br>
><br>
> Sum of forces (should be zero) for case 16: -0.0010 0.0310 -0.0070<br>
><br>
> Sum of forces (should be zero) for case 17: 0.0020 0.0000 -0.1310<br>
><br>
> Sum of forces (should be zero) for case 18: -0.0060 0.0000 0.1320<br>
><br>
> Sum of forces of all displacements: 0.5090 0.1370 0.5840<br>
><br>
> displacements 1 and 2 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 3 0.093 0.000 2.645<br>
><br>
> 3 -0.094 0.000 2.193<br>
><br>
> displacements 3 and 4 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> displacements 5 and 6 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 2 -0.012 0.000 -9.745<br>
><br>
> 2 -0.014 0.000 5.051<br>
><br>
> atom 3 0.231 0.000 3.018<br>
><br>
> 3 -0.195 0.000 1.870<br>
><br>
> atom 4 -0.206 0.000 3.023<br>
><br>
> 4 0.224 0.000 1.867<br>
><br>
> displacements 7 and 8 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 3 1.531 0.000 3.489<br>
><br>
> 3 -1.356 0.000 1.401<br>
><br>
> displacements 9 and 10 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> displacements 11 and 12 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 3 1.005 0.000 3.046<br>
><br>
> 3 -0.942 0.000 1.807<br>
><br>
> atom 4 -0.974 0.000 3.041<br>
><br>
> 4 0.964 0.000 1.799<br>
><br>
> displacements 13 and 14 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 1 1.719 0.000 -3.421<br>
><br>
> 1 -1.894 0.000 -1.350<br>
><br>
> atom 12 0.719 0.000 31.755<br>
><br>
> 12 -0.516 0.000 31.834<br>
><br>
> displacements 15 and 16 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> displacements 17 and 18 can be symmetrized<br>
><br>
> The following forces differ by more than 20 %:<br>
><br>
> atom 4 0.018 0.000 4.296<br>
><br>
> 4 0.013 0.000 0.301<br>
><br>
> atom 10 0.000 0.000 -37.751<br>
><br>
> 10 0.000 0.000 -25.822<br>
><br>
> Sum of forces of all symm.displ: 0.0000 0.0000 0.0000<br>
><br>
> I need the suggestion on if the forces are ok ????<br>
><br>
> ( The command in run_phonon was run_lapw –I –i 200 –cc 0.0001 –in1ef –p
–fc 0.1)<br>
><br>
> Or it requires still more accurate forces (with fc 0.01 or lesser)<br>
><br>
> Thanks<br>
><br>
> Suddhasattwa<br>
><br>
><br>
><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><br>
<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName> <st1:Sn
w:st="on">BLAHA</st1:Sn></st2:PersonName>, Inst.f. Materials Chemistry, TU
Vienna, A-1060 <st2:City w:st="on"><st2:place w:st="on">Vienna</st2:place></st2:City><br>
Phone: +43-1-58801-15671
FAX: +43-1-58801-15698<br>
Email: blaha@theochem.tuwien.ac.at WWW: <a
href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>
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