Hello all Wien2k user,
I am trying some test run for unpolarized GaAs bulk structure. The job
runs fine without the spin-orbit coupling (SO) but when I
add SO, it crashes after running 2 cycles. I have tried few independent runs as
is suggested in the mailing list but it
always crashes
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity.
It works fine when the calculation is performed without spin-orbit interaction
but for spin-orbit it gives me the following error:
for WIEN2k users
Subject: Re: [Wien] Fermi - Error in Band structure calculation
You missed a step, see below:
Fhokrul Islam schrieb:
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity
Hi Prof Blaha and Wien users,
I previously wrote you about a problem I was having with band structure
calculation of semiconducting
supercell with transition metal impurity when spin-orbit coupling is added. As
you pointed out the mistake,
I resubmitted the job and, although it did not
Dear Wien2k users,
I am trying to calculate the density of states of d5/2 and d3/2 states of
tungsten using qtl package of wien2k following the instructions manual and have
run
run_lapw -p -i 200 -ec 0.1 -cc 0.001 -so
x qtl -p -so
It generates case.inq file as follows
-9.0
and x qtl -up -so -p Md. Fhokrul
Islam schrieb: Dear Wien2k users,I am trying to calculate the
density of states of d5/2 and d3/2 states of tungsten using qtl package
of wien2k following the instructions manual and have runrun_lapw
-p -i 200 -ec 0.1 -cc 0.001 -so x qtl -p
Dear Prof Blaha,
I am trying to do some test calculation with GaAs using MPI. It works
without
spin-orbit coupling, but if I include spin-orbit coupling it crashes at lapwso.
In the manual
MPI is mentioned for lapw0, lapw1 and lapw2. Does it mean that MPI is not
implemented
for lapwso?
Dear Wien2k users,
I am trying to do a surface supercell calculation with 96 atoms (1 k-point)
using MPI. I have
used 8 processors for this job but it crashes in 1st cycle with an error
message:
mpirun noticed that process rank 7 with PID 6532 on node mn003.mpi exited on
signal 11
at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] MPI segmentation fault
What version of mpi are you using -- please be specific including the release.
2010/1/28 Md. Fhokrul Islam fislam at hotmail.com:
Dear Wien2k users,
I am trying to do a surface supercell calculation with 96 atoms (1
k-point) using
/parallel_options) -- look at man mpirun.
f) I still don't know what the stack limits are on your machine --
this can lead to severe problems in lapw0_mpi
-- Forwarded message --
From: Fhokrul Islam fhokrul.islam at lnu.se
Date: Fri, Jan 29, 2010 at 9:16 AM
Subject: MPI segmentation fault
Hi Marks,
In addition to what I have sent in my previous email, I would like to
mention that
if I use 8 processors instead of 4 processors, I get the segmentation error at
lapw0.
Thanks,
Fhokrul
From: fis...@hotmail.com
To: wien at zeus.theochem.tuwien.ac.at
Date: Sat, 30 Jan 2010
mpi commands to be executed from within a bash shell so
parameters are setup. If this works then I can provide details for a
more general patch.
2010/1/30 Md. Fhokrul Islam fislam at hotmail.com:
Hi Marks,
I have followed your suggestions and have used openmpi 1.4.1 compiled
Dear Wien2k users,
I am trying to calculate DOS for a surface supercell but I am not sure why
case.dos1evup file
shows only zeros in the columns for density of states. I have calculated DOS
many times before
without any problem for bulk system. In my surface calculation I have used MPI
.
Therefore I think the DOS would be a set of delta functions. Your energy
resolution in case.int is unlikely to capture them.
Best,
David.
Md. Fhokrul Islam wrote:
Dear Wien2k users,
I am trying to calculate DOS for a surface supercell but I am not
sure why case.dos1evup file
Dear Dr Blaha and Dr Cottenier,
Thanks for your suggestions. I think I have enough information to get the
job done.
Fhokrul
Date: Thu, 25 Feb 2010 17:44:14 +0100
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] problem with DOS
Dear Wien2k users,
Does the energy of a system should depend on how many symmetry operations
I am using for the calculation even if the number of k-points in the full
Brillouin
zone is same for all cases? I mean if I do a calculation with 4 symmetry
operations
and 100 k points in the full
Dear Wien users,
I am trying to calculate the wavefunctions of the states above the Fermi
level. I have got the
case.almblm and case.radwf files as suggested in the user guide and mailing
list. While the case.output1
file lists 36 eigenvalues within the the energy range at the gamma
Dear Wien2k users,
I am having some problem initializing a job with the latest version of
Wien2k. I did not have this
problem with version 9.2. I have used exactly the same case.struct file that I
have used before but
with 10.1 it keeps giving me the following warning message.
WARNING:
Hi Stefaan,
Thanks. I did notice the warning about R0 and before I sent my earlier
email I reduced it to
0.8 from the defalt value 0.0001 but the warning persited. But now I have
reduced it
further to 0.1 and its working.
Thanks again,
Fhokrul
Date: Tue, 7 Sep 2010
Hi Prof. Blaha,
I am trying to calculate orbital moments and I have couple of questions.
I have done the calculations in two different ways following the user guide.
Method 1: GGA+SO
I setup the case.indmc file for the the atom I am interested in and run
scf cycles and
x lapwdm -c -so
the weights (occupations) from lapw2.
Thus you can eg. increase the number of electrons in case.in2c, run
x lapw2 -so -up and then lapwdm
to get the moments up to higher energies,
Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam:
Hi Prof. Blaha,
I am trying to calculate orbital moments
the projection on M.
Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam:
Hi Prof Blaha,
Thank you for your suggestions on orbital moment of the empty states and
I am working on it now. But I have still problem with the interpretation of
up and
down orbital moments in the case.scfdmup file. I
Hi Prof Blaha,
I am having some touble initializing job with spin-orbit coupling. I am
running a spin polarized
job for a 96 atom surface supercell. After converging calculation without
spin-orbit I tried to
initialize job with initso using both versions 10.1 and 9.2. While it works for
corrected forces (total at the end of
case.scfm) and the uncorrected forces (partial). Mini works with the corrected
forces.
On Jun 21, 2011 8:40 PM, Md. Fhokrul Islam fislam at hotmail.com wrote:
Hi Prof Blaha,
I optimized a slab using mini and it worked fine (forces on atoms were
reasonably
Hi,
Do the following steps and it will work:
Step 1: Add case.indmc file. Here is a sample for calculating orbital moments
for
two atoms. For the 1st atom it will calculate moment of d orbital
and for
the 2nd atom it will calculate moments of p and d orbitals.
Dear Wien2k users,
I am trying to do some calculation with a large system with mpi version
but having problem with
running the job. I have compiled Wien2k 14.2 with intel libraries and have
generated all mpi executables.
But our system requires us to use srun instead of mpirun. So I
r, the error message points to the fact
that already lapw1 had a problem. Disk space ?? Or the scratch file
system was changed on your batch job
Try to repeat it with lapw1/lapwso in the same batch job.
Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:
> Hi Prof. Blaha and Wien2k users,
>
&
Hi,
If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.
best,
Fhokrul
From: Wien on behalf of Riyajul Islam
Sent: Wednesday, April 25, 2018 1:12
more likely
coming from something else:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html
Kind Regards,
Gavin
On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote:
Hi Gavin,
Thank you very much
Hi Prof. Blaha and Wien2k users,
I am trying to run lapwdm to calculate the surface spin components of Bi2Se3
doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with
the error:
forrtl: severe (24): end-of-file during read, unit 19, file
in a spin-polarized calculation.
Therefore your errors.
However, it is of course possible to "cheat" and copy the
non-spinpolarized files to the spin-polarized ones.
Thus I suppose it is ok.
On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote:
> Hi Prof. Blaha and Wien2k users,
>
> I am t
Hi Wien2k users and developers,
I encountered couple of problems running w2w with SO for a tetragonal Cd3As2
(with some impurity). I am using Wien2k18.2.
1. This is a non-magnetic system so I did run spin unpolarized calculations (x
lapw1, x lapwso) following a note by Elias Assmann but it
ere any difference from yours?
Have a nice day.!
Best regards,
- Kyohoon
2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam
mailto:fis...@hotmail.com>>님이 작성:
Hi Wien2k users and developers,
I encountered couple of problems running w2w with SO for a tetragonal Cd3As2
(with some impurity
lt;<< I think they are the same,,, but just for checking ...)
Best regards,
- Kyohoon
2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam
mailto:fis...@hotmail.com>>님이 작성:
Dear Kyohoon,
Thank you for your reply. Our procedure are almost the same. First I use
prepare_w2wdir [dirrecotry na
ards,
- Kyohoon
2019년 7월 26일 (금) 오전 1:10, Md. Fhokrul Islam
mailto:fis...@hotmail.com>>님이 작성:
Hi Kyohoon,
1) I think -c switch is default for spin-orbit calculation but I tried both
with/without -c. Doesn't make any difference.
2) No, there is no case.in1 file, onle case.in1c
3) I di
+ + G2+
123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+
127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-
Maybe update to the most recent WIEN2k version.
Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying t
-2.00-0.00i =G2- + G2-
Maybe update to the most recent WIEN2k version.
Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not
Hi Gavin,
Thank you for your reply. I have another calculation with a different k-path
but output file still contains "??" marks. I am also not sure if the complex
numbers are the characters of the point group. Here are few bands at a general
k-points which belongs to C1 point group. This
to the most recent WIEN2k version.
Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not sure
> if I understood these files correctl
Dear users,
I am trying to extract irreducible representation of eigenvalues. I have
obtained the case.outputirso and case.irrepso files. But I am not sure if I
understood these files correctly. The Ci point group has two irreducible
representations as listed in the file but many of the
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