I have an update and some questions on hybrid calculations on a 96 atom
cluster. I am running my initial tests with two 24 core machines connected by
Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines
file is as below.
lapw0:localhost:12
1:localhost:12
1:localhost:12
What is says is what you have to do. Your RMT's are too large (user
error) for the minimization to finish. Check by looking at your
structure with some viewer (there are many) what the atom-atom
distances are, and as needed reduce the RMTs. Beware that sometimes
the issue is that you have an inappr
On 03/10/2015 10:09 AM, wasim raja Mondal wrote:
*xsfAll.sh subdir_final*
If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer part of
that. The new version of wplot2xsf can convert all your plots in one step.
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Dear WIEN2k users,Hi,I have optimized the atomic positions for the supercell
with 54 atoms following the procedure in the UG as
follows:==
generate struct fileinit_lapwedit case.inm & put MSR1a
run_lapw -fc 1 -min===
After
Dear users and developers,
How can I plot the density of states as a function of different symmetry points
in the Brillouin Zone?
--
Dileep Krishnan,
Int. Ph. D Student,
International Centre for Materials Science (ICMS),
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
Jakkur
Dear Ellias,
I have a doubt thet my mail is sent or not. I am
sending you again. I am facing following problem
My case is subdir_final.
I am able to produce the following
*write_wplotdef subdir_final*
*write_wplotin subdir_final*
*pr
I have an update and some questions on hybrid calculations on a 96 atom
cluster. I am running my initial tests with two 24 core machines connected by
Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines
file is as below.
lapw0:localhost:12
1:localhost:12
1:localhost:12
Dear Ellias,
Thanks. yes that issue is solved. I am facing problem
which is described below
My case is subdir_final.
I am able to produce the following
*write_wplotdef subdir_final*
*write_wplotin subdir_final*
*prepare_plots.sh subdir_f
On 03/09/2015 04:52 PM, wasim raja Mondal wrote:
Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it
tells to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must be given
This is a question that the ‘-h’ switch of write_inwf (or the
On 03/09/2015 06:54 PM, wasim raja Mondal wrote:
Hi,
In wein2k_14 version, wannier90 also compiled with wien2k?
At the stage of wanner90.x -pp
I am getting this error
/home/wien2k_14_installation/wannier90: line 156: wannier90.x: command
not found
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io
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