Dear All,
First of all, thank you for your time.
I’m learning to analyze the results, such as to visualize the
molecular orbital and also look into the DOS and PDOS et. al. But when go
through the
Denchar program and its user guide, I cannot really catch it idea and had some
problem. I wonder if s
Backlund
Texas Tech University - Physics
daniel.backl...@ttu.edu
____________
From: Jackie Wan [jackiewa...@yahoo.com]
Sent: Thursday, May 20, 2010 9:11 PM
To: siesta user-
Subject: [SIESTA-L] siesta: WARNING: Qtot, Tr[D*S] =
Dear All,
First of all, thank you for tim
Dear All,
First of all, thank you for time to go through this mail.
When calculate the bulk Al(100), I have a problem about the "siesta:
WARNING: Qtot, Tr[D*S] =".
In the output file, it prints” siesta: WARNING: Qtot,
Tr[D*S] = 192.00 0.00”.
When searching via the Google, find th
level
energy. It should look something like this:
Ef 0.200 500 -20.00 10.00
then you run the code:
./eig2dos systemlabel.DOS
and the DOS file produced can be plotted with xmgrace or gnuplot, for example.
Hope this helps...
Cheers,
Martin
On Tue, May 18, 2010 at 4:20 AM, Jackie Wan wrote
Dear All,
When tackle the result, one of the file Systemlable.EIG file, in order to plot
the dos of bulk system. I use the code in the Util dir. I am confused about the
eig2dos code.
Thank you for your time to have a look.
in the Siesta's Src/ioeig.f file:
(in line 54-62 as below:)
c
the period structure of bulk system. What's the physical view of this kind?
Could you give some explain?
Thank you very much in advace!
Jackie Wan,
The input file:
=
# Sample file for programs SIESTA
SystemNameAu-lead # Descriptive name of
