[Wien] Plotting the .rho file
My personal favourite way of plotting 3D electron isosurfaces is 1) to use the xcrysden interface to calculate the electron density with lapw5 2) to save the result as an xsf file in xcrysden 3) to open the xsf file by VESTA and produce a nice figure there (I find that VESTA offers more freedom than xcrysden in some cases) For this procedure to work you need to make xcrysden generate the electron density data strictly within the unit cell. On 21/08/12 00:03, Joshua Davis wrote: Hey Wien2K Users I just have a general question about the density generated by lapw 5. Do any of you have any recommendations for plotting the .rho data outputted by this program, preferably something other that gnuplot or xcrysden. I have also tried the method shown here at http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html, but it has been unfruitful. other info: Our Wien2K is 11.1 and it was compiled with gfortran 4.6.1on Ubuntu 12.04 Our hardware consists of 24 6-core processors with 48 Gbs of ram and 48 Gbs of scratch. I believe our BLAS library is the one supplied with Wien2K. any suggestions would be appreciated Josh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Regarding Rkmax choosing for molecular crystals
Dear all, I am working with CHNO based molecular crystals. While calculating the band gap for experimental crystal structure of these compounds with RKmax value of 4, 3.5 and 3 , i am facing the problem of SCF energies with warnings. for e.g. :ENE : *WARNING** TOTAL ENERGY IN Ry =-4788.48136894 :ENE : *WARNING** TOTAL ENERGY IN Ry =-4788.11908771 :ENE : *WARNING** TOTAL ENERGY IN Ry =-4786.61587456 :ENE : *WARNING** TOTAL ENERGY IN Ry =-4786.55543634 :ENE : *WARNING** TOTAL ENERGY IN Ry =-4786.43421659 :ENE : *WARNING** TOTAL ENERGY IN Ry =-4786.39892861 Finally, i checked with lower value of Rkmax with 2.5 and i got total enegies with out any warnings. I am requesting you all to explain the proper choosing of Rkmax for different compounds and the lower value of Rkmax with 2.5 is reliable or not. with regards S.Appalakondaiah -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120821/6a935ba0/attachment.htm
[Wien] Non-Collinear Magnetism Wien2k
All, Questions 1) When setting up a non-collinear calculation there is no need to distinguish up and down spin magnetic ions. Therefore, like magnetic ions share identical election configurations in case.inst. In the file case.inncm the relative arrangement of a pair spins are designated. Is this statement true? Question 2) The program LSTART requires the file case.inst. The program DSTART requires the files case.in0, case.in1, and case.in2. After obtaining all the inputs files required for a successful non-collinear calculation can I use these Start-up files as a starting point for calculations which differ only by the relative arrangement of magnetic ions in the case.inncm file? Of course I would re-run ncmsymmtry for calculations with different case.inncm files. Ultimately, I am investigating the energy differences between magnetic structures with identical chemical unit cells. I would like to know if this type of logic is reasonable. -- Jerry L. Bettis, Jr. PhD Candidate NCSU Chemistry Department 2620 Yarbrough Drive Raleigh, NC 27695 http://www.ncsu.edu/chemistry ?Somewhere, out beyond all ideas of right and wrong-doing there is a field - I?ll meet you there? - Rumi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120821/9a889f98/attachment.htm
