Don't play with a parameter if it is not in w2web.
All relevant parameters can be changed in w2web, others should usually
be kept fixed.
Am 25.09.2011 23:38, schrieb Yundi Quan:
How many radial mesh points (i.e. npt) should be calculated so as to get a
very accurate total energy. The compound
Naturally, depending on the selected plane, the FS plot is not necessarily a
square, but
could be a rectangle and you have to provide some information about the length
of the
x and y axis.
So either examine your k-mesh in this plane. If one direction is along X in a
primitive cell,
its length
Thank you for your reply.
Best regards,
Margo
- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Friday, September 23, 2011 8:09 PM
Subject: Re: [Wien] Fw: BoltzTraP - case.intrans
Let me
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In the second step, what if the total energy changes with the internal
structure so that the so-called energy minimum found in step one is no
longer a energy minimum?
Yundi
2011/9/26 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in:
Dear Yundi,
What I follow is
1. do volume or c/a, b/a relaxation
Hi, What should I do when the calculation is difficult to converge. My
system is non-collinear magnetic and has 80 atoms per unit cell. To
calculate such a big system takes lifelong. Instead of a non-collinear
calculation,I carried out a ferrogmagnetic calculation. Such a
simplification may be one
Almost impossible to say anything because the energy is not what you
should be monitoring and does not tell us much. Assuming that you are
using 11.1 (should work with 10.X and some earlier versions as well)
paste the command below to ~/bin/Check then run it in the relevant
directory. Also do
Hello all,
In an attempt to learn more about how the WIEN2k code works, I have started by
reading through the source code for XSPEC. I have also studied the paper: A.
Neckel, K. Schwarz, R. Eibler, et al. Mikrochimica Acta Supplementum, 6 (1975)
257, where the algorithm for calculating XES
Thanks for mentioning this. I don't think it breaks the line (causing
the problem) on my system and compiler, but I'll change it so it works
for everybody.
cheers,
Kevin Jorissen
University of Washington
Seattle, WA, USA
2011/9/22 ZhenChen zchen at blem.ac.cn:
Dear all wien users,
Hi Kevin,
Thanks for your advice!
I see now what you are referring to with regard to the r^3 term. In the hfsd.f
part of telnes2 the comments on line 101 mention multiplying the DP and DQ
arrays by a factor of r to obtain the r^2 weighted dirac spinors P and Q, while
in the hfsd.f part of
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