Re: [Wien] wien2venus.py problem

Dear Yasir Ali Please use XCrysden for calculating the 3D electron density distribution in WIEN2k. It can handle spin polarized cases as well. Regards Sharat Chandra On Thu, 18 Jul 2013, Yasir Ali wrote: Date: Thu, 18 Jul 2013 22:16:35 -0700 (PDT) From: Yasir Ali yasiralikhan...@yahoo.com

[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST

, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Sharat Chandra

[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

Hi I have a report to make about the optic code included in WIEN2k_11.1 (Release 5/4/2011). I am using the WIEN2k on a Fedora 12 system with ifort (IFORT) 10.1 20080602. I am calculating the optical constants for Si diamond structure crystal. (lattice parameter 10.270700 atu, Si at

[Wien] charge density of a single atom

Hi I am interested in obtaining the variation in the charge density with respect to r, for isolated Y atom. For this I have seen the convergence of total energy with respect to the unit cell length, RMT*kmax and Gmax and I use a single k-point for all the calculations. I obtain 15 a.u. as the

[Wien] mpich2 with Wien2k

Dear Lawrence We have been able to get the WIEN working only with the mpich1 till now and we too get the same error as you have reported. The error is mainly due to the error in the devices that get made during the compilation of mpich2. However, WIEN works properly with lammpi package. We

[Wien] Where is the MKL?

Hi You have to run the proper mklvars*.sh or mklvars*.csh file depending on your shell (whether bash or csh/tcsh) at the login time (put it in the .bashrc or .tcshrc). Regards Sharat Chandra