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
Reply-To: A Mailing list
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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 (1/8,1/8,1
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
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
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 hav
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
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