Dear All
I am getting the following problem in calculating the band structure,
azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up
SPAGH: Read band energy from case.output1
Segmentation fault (core dumped)
2.376u 0.300s 0:02.92 91.4% 0+0k 15288+303440io 2pf+0w
error: command
Dear Community Fellows
Do we have to consider all position Under MULT in calculating raitio for doping
?
I want to replace Ca atoms in my structure file by Mg with of 25% doping. In
structure file (below), for second atom Ca2 the MULT is 2. Total mentioned
atoms are 2 but total positions
Hi,
Yes, you have to consider all positions in the unit cell.
It is not clear from your struct files how many atoms
there are overall (you do not show the complete files), but
in your first struct file, I can see that there are at least
4 atoms (ATOM 2 consists of 2 equivalent atoms).
F. Tran
On Wednesday, July 16, 2014 2:14 AM, sikandar azam sikandar...@yahoo.com
wrote:
Dear All
I am getting the following problem in calculating the band structure,
azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up
SPAGH: Read band energy from case.output1
Segmentation fault
Has anyone worked through a .configure (or similar) script for Xcrygen. The
shared semishared versions on the web page are not that compatible with
recent systems, and I hate (am too lazy) to start editing makefiles by hand.
--
Professor Laurence Marks
Department of Materials Science and
Our local HPC team has been developing a framework called easybuild to
quickly recompile various software. They save the configuration in
python files called easyblocks. There is one for xcrysden. I'm however
not sure if there were any remaining issues (and testing it again/making
a new
While I can probably fight my way around installing easyblocks, it would be
useful for the general user if a bit more information was provided (by you
or your local HPC team). For instance, I suspect it is something like:
* Download the easyblocks module from
http://hpcugent.github.com/easybuild
Yeah, it takes some getting used to (and may take too much time if only
used for xcrysden). I've only used it a few times myself, it does work
nicely for wien2k (with some tweaks of the public easyblock for 13).
Practically you first need to install easybuild itself, which has an eb
command
Can you tell us what kind of systems this happens on and what the errors
are? The information might be helpful to others.
I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a
ubuntu 64 bit 14.04 LTS system. I just downloaded
xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from
Correction: xcConfigure.sh should be in the scripts folder not the bin
folder.
On 7/16/2014 4:04 PM, Gavin Abo wrote:
Can you tell us what kind of systems this happens on and what the
errors are? The information might be helpful to others.
I had
Dear Wien2k community,
I am working on a compound with 20 independent atoms, 5 of which are
iron and 15 Aluminium, my question is how to plot the density of states
resultant from the contribution of all 5 iron atoms and not each of them
individually. As it appears the options available will
It is relatively easy but there are many little details and you have to do it
yourself;
the file
case.int
has the atom or orbital/atom that you want to plot, the DOS of these are put in
case.dos1ev, case.dos2ev (for non sp-cases)
the 'case.dos1ev' has the first 7 cases of the
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