Probably the "trivial" beginners error:
x lapw1 -band "overwrites" case.vector and the qtls for tetra
cannot be calculated.
When you want to calculate the qtl-file for spaghetti, you need the
-band switch for x lapw2 !
Otherwise you must recreate case.vector on the tetrahedral mesh (x
Dear Sir,
Thank you so much for the help. For the band structure
calculations I have followed your suggestions and executed the commands(
xncm lapw1 -band > made a case.insp file>xncm spaghetti) one after another.
It works nicely. I have to check that it is correctly detecting the
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 15. Dezember 2023 20:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] WIENncm installation error
It does not help when you let us know that you get an error .
Am 15.12.2023 um 17:40 schrieb Saf
It does not help when you let us know that you get an error .
Am 15.12.2023 um 17:40 schrieb Safikul Islam:
Dear Sir,
I am getting errors while executing "x tetra" for dos and
"x spaghetti" for band structure calculations with WIENNCM. Perhaps
the executing commands for
Dear Sir,
I am getting errors while executing "x tetra" for dos and "x
spaghetti" for band structure calculations with WIENNCM. Perhaps the
executing commands for WIENNCM are different from WIEN2k commands to
calculate band and dos. Eagerly waiting for your suggestions for sorting
out
Thanks for reporting that the error was caused by the 2013 version of
the Intel compiler.
In the article titled "WIEN2k: An APW+lo program for calculating the
properties of solids" by P. Blaha et al. [1], there is the sentence:
/The setup and execution of WIENNCM is as in WIEN2k; however
Dear Sir,
The problem has been sorted out. The error is due to the
2013 Intel compiler. I am now trying to calculate band structure and dos
using WIENncm. But I am not finding any source. In the paper titled " Ab
initio electronic structure of metallized NiS2 in the noncollinear
That's an error message type that might not have a simple fix.
I don't recall ever pinpointing the exact version that WIENncm was based
on, but I found in my past post at [1] that I had narrowed it down to
about the 2006 release of WIEN2k version 6.4 or prior.
We used to have memory errors
Dear Sir,
I am writing to you regarding the calculations of WIENncm
examples. I am trying to do a test run of the given examples
(febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
other examples I am getting errors while running WIENncm. The error is as
Your bashrc block looks fine. There is likely something else I'm not
seeing.
In a terminal, enter the command: echo $WIENROOT
Does that output:
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM
Previously, one of your errors was:
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw0: Command not
Dear Sir,
Even though I have added the path for WIENncm the error
persists. Here is my bashrc file. How will I add the path of WEIN2k and
WIENncm simultaneously?
In .bashrc, the "export WIENROOT=/home/username/WIEN2k" line can be
replaced by:
export WIENROOT=/home/username/WIENNCM
The "/home/username/WIENNCM" would have to be changed if you installed
WIENncm in a different directory on your system. Also, remember to
restart the computer (or close
Dear Sir,
I am trying to do a testrun for the example febcc but
getting the following errors. The compilation was okay. After the
compilation I have done ./userconfig_lapw. But it is adding the paths for
WIEN2k in bashrc file. Sir there is no userconfig_lapw in WEINncm
directory.
Dear Professor Peter Blaha,
The compilation is successful. I will try to recalculate for the given
examples. I want to thank you so much for your kindness and your great
assistance.
Kind Regards,
Safikul Islam
On Fri, Nov 17, 2023 at 10:31 PM Safikul Islam <
safikul.physics1...@gmail.com>
do
ll cputim.*
you should find a couple of cputim* routines.
Nowadays, we use only cputim.c in wien2k, which has to be compiled using
cc, gcc or icc compilers.
I remember that previously we had a couple of different cputim routines ...
Am 17.11.2023 um 18:01 schrieb Safikul Islam:
Dear
Dear Professor Peter Blaha,
I followed your suggestion. I have adopted all the libraries
and Makefiles from the WIEN2k installation directory. Now the errors have
been reduced. Only one error is coming.
Hi,
Please note: For wienncm and wienbse wie do NOT provide full support.
This was clearly stated on the website.
In particular, these codes require some knowledge of Linux as the
installation is not so automatic as in WIEN2k and in particular, there
are no updates, so the user has to adapt
Dear Professor Peter Blaha,
You are right. The path of ifortran compiler was not adjusted properly in
the bashrc file. After giving the proper path of ifortran compiler I am
getting the following errors during compilation of the WIENncm software. I
have pasted the error of the compile.msg file
Betreff: WIENncm installation error
Von: Safikul Islam
I am trying to install WIENncm using ifortran compiler version
18.0.0. But I am getting many errors. The error has been attached with
this mail. I have looked into the previous messages regarding the
installation of WIENncm. It has
Dear Wien2k users,
I'm using the latest ncm version of Wien2k (Juli 2008). When running
ferromagnetic PrNiO3 (in a 2x1x2 supercell, 80 atoms) the software
manages to pass the 1st iteration without any errors, but with the
following message in mixer:
mixer -ncm (15:45:02) INFO: K-LIST in
On 18.05.2012 18:52, Hena Das wrote:
The current format of .machines file I am using is the following :
4:compute-3-2
4:compute-3-2
Peter Blaha wrote:
is not supported since it applies to a mpi-parallelization, but you can only
do k-parallelization.
I use to take a .machines file similar to
at
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Sent: Friday, May 18, 2012 3:23 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm
I already told you, you need to change your .machines file. The syntax:
1:host:4
is not supported since it applies to a mpi
for WIEN2k users
Subject: Re: [Wien] Wienncm
On 11.05.2012 22:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
I tried to do without -p option, i.e serial run, it works perfect.
I
On 11.05.2012 22:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
I tried to do without -p option, i.e serial run, it works perfect.
I think the problem is in parallel run
On
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of Lyudmila Dobysheva [lyuk...@mail.ru]
Sent: Tuesday, May 15, 2012 4:05 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm
On 11.05.2012 22
On 11.05.2012 22:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
** check ERROR FILES!
Dear Hena Das,
Try and repeat the calculation without -p option, that is without
parallel calculation, then the diagnostics in the
Dear All,
I have compiled the code Wienncm in my machine with the following options:
SYSTEM: generic
COMPILER : ifort
COMPILERC : cc
parallel_options : setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
Compiler options,
Dear WIEN developers and users,
How does this combination - noncollinear magnetism and spin-orbit
interaction - is realized in WIENNCM?
I mean the direction of magnetization in the file inso.
What was it in the paper Phys Rev B 69, 140408?R? (2004?)
Magnetic structure and electric-field
In the NCM-version there is NO case.inso.
lapw1 and lapwso are combined and it is possible to define directions for
each atom separately.
When you do spin-spirals, you cannot include spin-orbit interactions, because
this would break
the generalized Bloch-condition.
So either: NCM including SO
Hi,
the direction specified in inso is ignored, the z axis of the spin frame is
set parallel to the direction specified in inncm.
regards
Robert
On Wednesday 21 March 2012 09:29:39 Lyudmila Dobysheva wrote:
Dear WIEN developers and users,
How does this combination - noncollinear
21.03.2012 13:26, Peter Blaha wrote:
In the NCM-version there is NO case.inso.
lapw1 and lapwso are combined and it is possible to define directions
for each atom separately.
When you do spin-spirals, you cannot include spin-orbit interactions,
because this would break the generalized
31 matches
Mail list logo
