[Wien] REG: c/a Optimization
This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the minimum, if you calculated for more points) Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 = -53886.3 a2 = -0.000104654 a3 = 2.13829e-05 a4 = -1.27083e-06 a5 = 1.45221e-05
[Wien] REG: c/a Optimization
Thanks a lot for your suggestion. I will go through it. On Thu, Feb 16, 2012 at 1:06 PM, Fecher, Gerhard fecher at uni-mainz.dewrote: This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the minimum, if you calculated for more points) Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 = -53886.3 a2 = -0.000104654 a3 = 2.13829e-05 a4 = -1.27083e-06 a5 = 1.45221e-05 From dE/dx = 0 you find what you are looking for. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [ wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;vijaykumar gudelli [vkgudelli at gmail.com] Gesendet: Mittwoch, 15. Februar 2012 17:07 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] REG: c/a Optimization Dear Tomas Kana, Thanks a lot for your replay. But according to your suggestion I have tried : grep :LAT case.scf | tail -1 But from this command is giving the lattice constant of my last structure file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using your command I am getting the lattice constant of +4% c/a value. My question is in which output file I can find the optimized c/a value? On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana kana at seznam.czmailto: kana at seznam.cz wrote: Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.commailto:vkgudelli at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- -- Regards VIJAY KUMAR GUDELLI vkgudelli at gmail.commailto:vkgudelli at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com IIT HYDERABAD Ordnance Factory, Yeddumailaram ANDHRA PRADESH INDIA Mobile No:9247245721 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/77da81e2/attachment.htm
[Wien] REG: c/a Optimization
Dear Tomas Kana, Thanks a lot for your replay. But according to your suggestion I have tried : grep :LAT case.scf | tail -1 But from this command is giving the lattice constant of my last structure file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using your command I am getting the lattice constant of +4% c/a value. My question is in which output file I can find the optimized c/a value? On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana kana at seznam.cz wrote: Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- -- Regards VIJAY KUMAR GUDELLI vkgudelli at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120215/951e9746/attachment.htm
[Wien] REG: c/a Optimization
Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/8bfd038d/attachment.htm
[Wien] REG: c/a Optimization
Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com
