It looks like you have two problems.
1) make[1]: ifort: Command not found
It looks like cannot find your installed ifort. Did you source
compilervars.sh in .bashrc?
2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home/temuujin/local/include
a) For an accurate DOS you MUST NOT use Gaussian braodening, but the
tetrahedron method (standard mode in tetra).
b) What you showed below is just a diagnostic output, telling you, what
to do, namely to increase NWX.
What happens if you increase NWX and recomupile/rerun ?
c) As far as I remem
Hi, in most cases, density of states can be generated by using Gaussian
broadening as is implemented in WIEN2k. But I'm interested in the very fine
details of the DOS at E_f. The parameter NWX in seems to be what limits the
maximally number of k-points that can be generated. I tried to increase it
Thank you for the reply sir,
My supervisor is away on business and i do not have username and passport
to download latest version. I have attached my compile message of dstart. I
have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
compilers but i ran into this problem when i wante
As you can probably tell from Prof. Marks valued comment, I'm not an
expert on EELS. Sorry, the theoretical part of what I said before is
not correct. In WIEN2k, you should be able to calculate the ELNES parts
of the EELS spectrum. See the description of case.innes in the Telnes3
section of
Dear Prof. Gavin Abo and Prof. Laurence Marks
Thanks for the input. As we know, EELS can be obtained from wien2k in
OPTICAL Property section. There should be some kind of origin for Energy
loss peaks. I will go though Prof Gavin Abo's provided links.
Many Thanks
Naseem Hassan
On Thu, May 21, 201
Sorry, there is a mistake in my previous post. The "-Wl,--end-group"
should go after libmkl_core.a. The corrected settings are given below:
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/intel64/libmkl_i
Try the Intel link advisor settings [
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
]. In other words, try changing R_LIBS to:
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/inte
Dear wien2k users, I am to try to compile the last version of wien2k, 14.2,
with intel composer 2011.2.137. The compilation it is ok to shared library
and in that case I am using that options:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOP
Good try Gavin, but from the sounds of it he is doing SREELS (surface
reflection EELS).
This is really the wrong place for this type of question, I suggest the
Surface Science list at http://goliath.emt.inrs.ca/surfsci/listserver.html
On Wed, May 20, 2015 at 2:25 PM, Gavin Abo wrote:
> For expe
For experimental EELS data, I think there are software programs out
there for that:
EELSTools [ http://www.dmscripting.com/eelstools.html ]
EELSModel [ http://www.eelsmodel.ua.ac.be/ ]
However, I don't know if you can import WIEN2k EELS data into them, and
I'm not aware of any software for the
Dear Gavin,
Thank you too much and thank to you all.
my problem is solved :)
Best regards,
Rachida
Date: Wed, 20 May 2015 11:01:31 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation
1) Run: ./siteconfig
2) S
1) Run: ./siteconfig
2) Select: O specify compiler options, BLAS and LAPACK
3) Try adding "-ffree-line-length-none" to the compiler options
a) Change
Compiler options: -ffree-form -O2
to
Compiler options: -ffree-form -O2 -ffree-line-length-none
b) S Save and Quit
4) Recompile
a) Select: R C
Dear all,
i'm not that good at programmation, i can't undestand what i get in the file
(SRC_lapw1/compile.msg)
this is the file SRC_lapw1/compile.msg :
Date: Wed, 20 May 2015 10:11:37 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculati
As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text editor
and check for error messages (e.g., enter in a terminal: gedit
$WIENROOT/SRC_lapw1/compile.msg).
On 5/20/2015 9:52 AM, rachida lamouri wrote:
Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what shou
Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???
Best regards,
Rachida
> Date: Wed, 20 May 2015 17:21:47 +0200
> From: pie...@ifp.tuwien.ac.at
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] error on SCF calculation
>
> Dear Rachida,
>
> Pav
Dear Rachida,
Pavel asked you to check if lapw1c exists - the c at the end is
important!
Does ZnS need the complex version?
Did you have any error messages during initialization?
Are you able to do SCF's on example structures (the TiC example)?
Best regards,
Martin Pieper
---
Dr. Martin P
Dear Pavel,
thank you for your contribution.
I checked if lapw1 exists and there is, and for version 14.2 I have tried and I
had the same problem.
I thought it may be due to an error in the installation, if there is a trick or
something to change during installation.
Best regards.
Rachida.
> F
Dear Rachida,
the "hup: Command not found." line is harmless, however the "lapw1c:
Command not found" is not.
It looks like the lapw1c doesn't exist. It is possible it wasn't
compiled properly (especially since there are multiple known problems
when compiling Wien2k 13 with gfortran). Check if the
Hello Dr.Pieper and thank you for your contribution.
I hadn't seen your reply in my previous one.
What I did, and it seems to work for now, is the following:
-I began a new struct file out of nothing, with space group =1
-I then began placing all equivalent atoms for a 2x2x1 supercell, but
ever
hello,
I am running wien2k_13 with gfortran compiler.
when i try to run SCF calculation for ZnS, i get this error msg :
hup: Command not found.
STOP LAPW0 END
/home/rachida/wien2k/lapw1c: Command not found.
> stop error
If you could help me I would be very honorable.
Pending a favorable re
Dear all.
I have obtained electron energy loss spectrum for different adsobants on
the surface for varying concentration. How to recognize that which peak of
EELS comes from which adsobant ? How can one determine the types of atoms,
and the numbers of atoms of each type, being struck by the beam ?
On 20.05.2015 09:20, Rishi Singh wrote:
I have calculated the magnetic moment of TbFe3
having (166 R-3m symmetry)
rhombohedral with hexagonal phase. It comes to be as
Magnetic moment in interstitial region:0.04754
Magnetic moment on sphere one:5.37467
Magnetic moment on sphere
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