[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] Plotting the .rho file
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 4.6.1 on 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120820/69a6a893/attachment.htm
[Wien] Plotting the .rho file
Matlab or similar? On Mon, Aug 20, 2012 at 5:03 PM, Joshua Davis davis101 at chemistry.msu.edu 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 4.6.1 on 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
