[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

[Wien] Goofy output in dayfile

/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Thank You much Joshua Davis -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211

[Wien] Similar problem another user had, but I am having trouble understanding the solution

Dear Wien2K users I have been running a spin polarized calculation calculation with 12.1 recently and I cam across this error that occured after LAPW0 first cycle: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw2

[Wien] Help Structgen Problems and Questions about MPI and ScaLAPACK

Dear all wien2k users I have two problems I have questions on. The first is about the Structgen program. For me it has seems to mess up with layered type of compounds. When looking at compounds like LiCoO2 it seems to put the atoms too close together. When I input the positions I do not leave

[Wien] What are the units of charge used in Wien2k?

What are the units of charge used in Wien2k? Thanks Josh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Quadrupole Splitting and EFG

Dear Wien Users I am trying to calculate the quadrupole splitting for a compound we have I am just curious on what EFG I need.. Would is just be the :EFGxxx value, the V_20 value, the V_zz value, or is is it some combination of the density and V_20 like in the Dr.Blaha's mossbauer talk. I know

[Wien] Why is the case.inorb file required for use in hybrid functionals

In the user-guide, it states that the case.inorb file is needed when using hybrid functionals. (option -eece). If I am using a hybrid functional, I shouldn't need a corrective U. Is the case.inorb file just used as place holder to invoke case.indm, the density matrix. Any help would be

[Wien] Trouble executing lapw1 (Cannot find libfftw.so.3)

Dear Wien Users I have Compiled Wien2K 13.1 on our institutions High Performance Computer Cluster. It was complied with ifort13.01,mkl10.3,FFTW3.3.3, and OpenMPI1.4.4. It all compiled perfectly with no errors. However, when I go execute the program I get the error: lapw1: error while loading