[Wien] LDA+U for 5f electron system
Dear wien2k user, I am trying to apply LDA+U (SIC) method to obtain the ground state energy of a 5f electron system with an anti-ferromagnetic arrangement. For lower values of U, say 1eV or 1.5 eV, scf cycle does converge but if I use U = 3eV or 2.5 eV, some of the data points do not converge even after running few hundred cycles, making it difficult to find lowest energy configuration. I am wondering if anyone else have faced similar non-convergence problem with LDA+U method. Any comment will be appreciated. Thanks, Fhokrul -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080920/62593f6d/attachment.html
[Wien] K resolved DOS?
For PDOS you have to uses also the corresponding partial charges (and weight the eigenvalue with the partial charge). These charges can be found in the case.qtl or case.help* files (and are produced using x lapw2 -qtl or -help_files Note: with your non-tetrahedral k-mesh you must not use TETRA and the calculated EF is meaningless (wrong). Coriolan TIUSAN schrieb: Thanks for the help. I would only like to ask for the procedure to follow if I would like to have the partial DOS resolved in kx, ky. From a hystogram after the case.energy file after lapw1 I only get the total k projected DOS. With many thanks, Coriolan Tiusan Peter Blaha a ?crit : There's no tool in WIEN2k which can do this. However, this is basically a 1D integral and you can do it yourself. Just select a set of k-points with a given kx,ky, but varying kz and use eg. the case.energy file (after lapw1) to get the energies for all bands at these k-points and integrate this yourself. (eventually, a simple histogramm method with small broadening) will do it. Coriolan TIUSAN schrieb: I am strongly interested in k resolved DOS calculation (i.e. Density of States as a function of kx and ky), integrating only alonk kz. The standard options of the code seem to give access to the total DOS (full integration in k). Could you provide my some help within this topics, in which way I should proceed using the wien2k code to have access to the k resolved DOS? With many thanks in advance, Coriolan Tiusan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] rean0.F setfft.f
I wanted to extract the FFT of step-function for all G-vectors. I did 2 steps: Firstly at the end of rean0.F , I wrote do I1=1,IFFT1 do I2=1,IFFT2 do I3=1,IFFT3 write(6788,*)I1,I2,I3,U(I1,I2,I3) end do end do end do Secondly, at setfft.f I wrote write(6664,*)I1,I2,I3,kkk(1,j),kkk(2,j),kkk(3,j) after these lines: I1=ii1 IF(I1.LT.0) I1=I1+IFFT1 I2=ii2 IF(I2.LT.0) I2=I2+IFFT2 I3=ii3 IF(I3.LT.0) I3=I3+IFFT3 Finally I wrote a program to extarct the theta(G) which is corresponding to it's G-vector. Now I want to know are these changes true? Thanks in advance, Fatemeh -- +--+ |Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir | |Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 | |ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 | +--Physics Department, Isfahan University of Technology, Iran--+
