Hello, First, thanks for your answers. I tried in another machine (with the same version 4.2.1) and the result are different, but are still out of range, first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the same scf and elf input file, but in different machines. The range is the "thermometer" that shows xcrysden?, right? maybe I am missing something... :(
Thanks a lot! Claudia Loyola On Wed, Feb 9, 2011 at 3:53 AM, Stefano de Gironcoli <degironc at sissa.it>wrote: > this is very strange because the elf code define it as > > d = fac / rho%of_r(i,1)**(5d0/3d0) * > (kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1)) > elf (i) = 1.0d0 / (1.0d0 + d**2) > > which is by definition 0<elf<1 > are your results reproducible ? have you tried on another machine. > please provide a simple test case. > > stefano > > > > On 02/08/2011 06:42 PM, Claudia Loyola wrote: > > Dear Q-Espresso team, > > I have a problem with ELF calculation. Let me explain it, I calculated the > ELF (electron localization function), for four different structures, in > different planes of the structure, and with Xcrysden I visualized them, the > problem is that the ELF values are between -0.2092 and 1.2504 for one case > and for the others is like the same, and not between 0 and 1 as the theory > goes. I do not understand what I am doing wrong... > The charge density and the ELF calculation looks really good in each plane, > but the values of the ELF are incorrect. > What do you think is the problem? > If you can help me, I will be very grateful! :D > > Thanks in advance! > Claudia Loyola > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Claudia Loyola Canales Postdoc in Computational Physics Iowa State University Iowa, USA http://www.lpmd.cl/claudial <http://www.lpmd.cl/claudial>http://www.lpmd.cl http://cosmic.mse.iastate.edu/ http://www.gnm.cl -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/99e6cc0f/attachment-0001.htm
