[Wien] structure relaxation query for phonopy calculations

[chin Sabsu]

Thank you very much Sir,  I got it now!
 
    On Friday 26 January 2018, 2:19:45 AM IST, Stefaan Cottenier <Stefaan.Cottenier at UGent.be> wrote:  
 
  <!--#yiv3220415777 _filtered #yiv3220415777 {font-family:Helvetica;panose-1:2 11 6 4 2 2 2 2 2 4;} _filtered #yiv3220415777 {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;} _filtered #yiv3220415777 {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}#yiv3220415777 #yiv3220415777 p.yiv3220415777MsoNormal, #yiv3220415777 li.yiv3220415777MsoNormal, #yiv3220415777 div.yiv3220415777MsoNormal {margin:0cm;margin-bottom:.0001pt;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 a:link, #yiv3220415777 span.yiv3220415777MsoHyperlink {color:blue;text-decoration:underline;}#yiv3220415777 a:visited, #yiv3220415777 span.yiv3220415777MsoHyperlinkFollowed {color:purple;text-decoration:underline;}#yiv3220415777 p.yiv3220415777msonormal0, #yiv3220415777 li.yiv3220415777msonormal0, #yiv3220415777 div.yiv3220415777msonormal0 {margin-right:0cm;margin-left:0cm;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 p.yiv3220415777msonormal0, #yiv3220415777 li.yiv3220415777msonormal0, #yiv3220415777 div.yiv3220415777msonormal0 {margin-right:0cm;margin-left:0cm;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 p.yiv3220415777msonormal, #yiv3220415777 li.yiv3220415777msonormal, #yiv3220415777 div.yiv3220415777msonormal {margin-right:0cm;margin-left:0cm;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 p.yiv3220415777msochpdefault, #yiv3220415777 li.yiv3220415777msochpdefault, #yiv3220415777 div.yiv3220415777msochpdefault {margin-right:0cm;margin-left:0cm;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 span.yiv3220415777msohyperlink {}#yiv3220415777 span.yiv3220415777msohyperlinkfollowed {}#yiv3220415777 span.yiv3220415777e-mailstijl18 {}#yiv3220415777 p.yiv3220415777msonormal1, #yiv3220415777 li.yiv3220415777msonormal1, #yiv3220415777 div.yiv3220415777msonormal1 {margin:0cm;margin-bottom:.0001pt;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 span.yiv3220415777msohyperlink1 {color:#0563C1;text-decoration:underline;}#yiv3220415777 span.yiv3220415777msohyperlinkfollowed1 {color:#954F72;text-decoration:underline;}#yiv3220415777 p.yiv3220415777msonormal01, #yiv3220415777 li.yiv3220415777msonormal01, #yiv3220415777 div.yiv3220415777msonormal01 {margin-right:0cm;margin-left:0cm;font-size:11.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 span.yiv3220415777e-mailstijl181 {color:windowtext;}#yiv3220415777 p.yiv3220415777msochpdefault1, #yiv3220415777 li.yiv3220415777msochpdefault1, #yiv3220415777 div.yiv3220415777msochpdefault1 {margin-right:0cm;margin-left:0cm;font-size:10.0pt;font-family:"Calibri", sans-serif;}#yiv3220415777 span.yiv3220415777E-mailStijl31 {font-family:"Calibri", sans-serif;color:windowtext;}#yiv3220415777 .yiv3220415777MsoChpDefault {font-size:10.0pt;} _filtered #yiv3220415777 {margin:70.85pt 70.85pt 70.85pt 70.85pt;}#yiv3220415777 div.yiv3220415777WordSection1 {}-->
For phonons, it is important to have very precise forces. The precision of forces depends on the basis set size (rkmax). You can test for a much smaller supercell how large rkmax needs to be in order to have sufficiently precise forces, and then use immediately that rkmax for your large system.
 
  
 
Stefaan
 
  
 
===================
 
Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 21:25
Aan: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations
 
  
 
Thank you very much Sir,
 
  
 
My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I wanted to put it here).
 
  
 
So, does the rkmax in phonopy has the same importance as in the band structure?
 
My system is complex (188 Atoms) so rkmx 7 will be much computational time demanding!!
 
Is it okay if I use rkmax 6 for my case (cubic perovskite).
 
  
 
  
 
Thank you very much again!!
 
  
 
Kind regards
 
  
 
Chin S.
 
  
 
  
 _______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180125/f33d0298/attachment.html>