Dear WIEN2k user:
I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL.
After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf
calculation. However, I got some errors. I'v attached it at the end of this
email. My wien2k was installed correctly. It work
y others (e.g.
dstart.error) not empty? Did you ignore an error during setup?
3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.
There are many possible sources, you have to find the specific one.
On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei
mailto:wl...@my.fsu.edu&
parallel compilation options.
N.B., a useful resource is
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
N.N.B., ulimit -s is not needed, this is (now) done in the software.
On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei
mailto:wl...@my.fsu.edu>> wrote:
Dear Pro
it's run well.
Regards
On 28 Jul 2015 21:25, "Lan, Wangwei"
mailto:wl...@my.fsu.edu>> wrote:
Dear Professor Marks:
I've check everything you have mentioned, they are all fine, nevertheless it
still don't work. I think the input files are ok since I have no probl
libraries. Please
provide the information I requested.
On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei
mailto:wl...@my.fsu.edu>> wrote:
Dear Professor:
Yes, "x lapw0" works without mpi.
My mpi compile : mpif90
I use Open MPI， version 1.4.5
the parallel compilation opt
to the code crashing. Replace them by just "-O1"
On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei
mailto:wl...@my.fsu.edu>> wrote:
Dear Professor:
When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3 20120212".
So, I thought it should work.
M
Dear Wien2k user:
I am very new in WIEN2k. Now I am running case on our crystal system which
contains a transition metal Cr. I am particularly interested in the d orbital
splitting, the energy levels of 5 d orbitals. Does anyone know how to calculate
the orbital splitting using WIEN2k?
I'v r
Cabal
Sent: Sunday, August 23, 2015 15:37
To: A Mailing list for WIEN2k users
Cc: Victor Luaña
Subject: Re: [Wien] crystal field splitting
On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote:
> Dear Wien2k user:
>
>
> I am very new in WIEN2k. Now I am running case on our cr
Dear WIEN2k user:
I am interested in the formation energy. I've searched the mailing address, but
I still can't get it. I found the definition of formation energy is like this
(Ga15MnN16 for example) :
formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in
standard state st
Dear WIEN2k user,
I am now doing optical properties calculation for semimetals. I have a few
question related to the energy shift in case.inkram file. If I don't do energy
shift, I can't get a reasonable results compared to experiments. That brings me
into two questions.
First, what is energy
Dear WIEN2k User:
I calculate the band structure in my case, and I can get the case.spaghetti_ps
correctly. But when I want to use xmgrace to plot the band structure, it gives
error show below. I am pretty sure WIEN2k works fine in my case.
I searched the mailing list, but I can't find the an
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