Hello,
I do not really know if my comment is related to the presence of ghost bands,
but:
1. If you wish to simulate lithiated graphene, why do you use 2 graphite layers
in your model? A single sheet of graphite (=graphene) with a large vacuum
should do the work.
2. I am not an expert in
Dear Wien2k users,
I want to simulate lithiation in Graphene. I have
adopted a structure for lithiation in Graphene & the structure is attached
in this email. I got the following error;
'LAPW2' - semicore band-ranges too large, ghostbands ?
The C-C distance is 1.42 A and
Thank you very much.
I've updated my version and hope that this time the fix will make it
into the next release.
Best regards
Peter
Am 18.10.2021 um 18:04 schrieb Harrison LaBollita:
INTEGER::lmax_to_dmft = 3
--
--
Hi!
I’m using wien2k version 21.1. I’m using the utility program dmftproj provided
by the authors of the TRIQS software package and I believe that a previous
reported bug still remains in the lapw2 routine (previously mentioned here
Dear Prof. Blaha,
Thank you so much for your suggestion. It worked.
Yes, the system symmetry has been reduced, and the number of non-equivalent
atoms increases with 1 0 0 magnetization direction.
I am using WIEN2k_18.2.
Yours sincerely,
Dibyendu
On Thu, Jan 30, 2020 at 1:23 AM Peter Blaha
Are you using the most recent WIEN2k version ?
There were a couple of bugs fixed in symmetso and init_so.
Anyway, with this magnetization direction your symmetry has been reduced
and maybe even the number of non-equivalent atoms has been increased.
I suggest that AFTER init_so
Dear Prof. Blaha,
Thanks for your response.
I have tried the procedure you mentioned in your earlier mail, but I am
getting the same error if I choose the magnetization axis 1 0 0.
With regards,
Dibyendu
On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha
wrote:
> I suggest you move the saved lsda
I suggest you move the saved lsda calculation (no so) to a new
directory, restore it and do the init_so with the correct magnetization
direction again.
On 1/27/20 9:37 PM, Dibyendu DEY wrote:
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With spin-orbit coupling, if I choose the magnetization axis along 0 0 1
(easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly without any
error, and I get desirable values of the magnetic (1.87
The arguments to the sed command are probably not being satisfied then.
I don't recall you ever mentioning, does the "sed: Command not found"
only appear in cycle 8 or did it occur in the previous cycles? If only
in cycle 8, something likely went awry in the previous cycles. Since
you doing
Dear Gavin sir,
Thank you so much for your reply. And I am sorry for late reply. But it was
showing only "*sed: Command not found".*
I dont use sudo to run WIEN2k. I use my user account only. When I checked
sed, It shows below information:
peeyush@Peeyush-PC:~$ which sed
/bin/sed
It means it is
If the "Command not found" is not from the sed command itself, it might
be caused by the arguments to the sed command. However, it cannot be
determined what the cause and solution is unless the script and line
with the sed command is identified.
If you can provide information on the
Thank you all !
The problem is solved by running the same command with using additional
flag "-NI".
Dear Gavin Sir, 'sed' is already installed, still it showed
*"sed: Command not found".*
On Tue, Nov 26, 2019 at 5:53 AM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Sir,
> I am
Hi,
I can't comment on the lapw2 error but just a small note about the
.machines file. The four "100:localhost" lines mean that you run the
lapw1, lapw2 and hf parallel over kpoints (in four separate processes).
The "omp_global:4" line means that every Wien2k process will try to use
4 threads.
Probably the error "sed: Command not found" should not be ignored. Do
you have sed installed?
The command to install it can vary such as between Debian based (sudo
apt install sed) and RPM based systems (yum install sed) [1]. So check
the documentation for your Linux distribution for how to
Sir,
I am using single node of four cores. Mu machine file is below:
__
100:localhost
100:localhost
100:localhost
100:localhost
granularity:1
extrafine:1
omp_global:4
On Mon, Nov 25, 2019 at 10:06 PM
ran, Fabien
wrote:
> Restart the calculation. Maybe then it works.
>
>
> --
> *From:* Wien on behalf of
> Peeyush kumar kamlesh
> *Sent:* Monday, November 25, 2019 5:36 PM
> *To:* wien-requ...@zeus.theochem.tuwien.ac.at;
> wien@zeus.theochem.tuwien.ac.at
Restart the calculation. Maybe then it works.
From: Wien on behalf of Peeyush kumar
kamlesh
Sent: Monday, November 25, 2019 5:36 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] lapw2 crashed error
Hello Wien2k
Hello Wien2k user,
Greetings!
I am running scf cycle with hf potential. When I run the command "run_lapw
-hf -p", then after successful completion of 7 cycles, I found error in
cycle 8. In terminal it is represented as follows:
in cycle 8
To any experienced users of the momentum and dmft codes in Wien2k, do these
work with lapw2_mpi?
It looks to me like -alm/-almd do not going back to at least version 16.1,
I am not sure about -qdmft as it needs input file(s).
N.B., I am testing a hopefully better lapw2 version, so if someone has
ien.ac.at>
*Sent:* Monday, April 23, 2018 8:57 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for
spin-orbit calculation
Remove the RLOs from As. There are no semicore As-p states.
--
Remove the RLOs from As. There are no semicore As-p states.
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX:
PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for
spin-orbit calculation
Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more
stable as I mentioned before [
https://www.mail-archive.com/wien@zeus.theochem.
Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are
more stable as I mentioned before [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html
].
I would probably try the Update 2, Update 4, or try compiling with -O0
as Intel suggested on the webpage:
19.04.2018 12:45, Md. Fhokrul Islam wrote:
I am not sure if the problem is with lapwso. All the output files from
lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2
files have only these lines:
TEMP.-SMEARING WITH 0.00500 Ry
-S / Kb =
s,
Fhokrul
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Gavin Abo <gs...@crimson.ua.edu>
*Sent:* Thursday, April 19, 2018 2:55 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large
Thanks, for the reply. I am using intel 2016. I did apply the patch
get_nloat.patch in SRC_lapwso but I still have the same problem.
Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version
seemed particularly bad in mailing list posts probably because of the
unformatted
What version of ifort compiler are you using ?
With new versions (from 2016 on ?) you need to apply the patch for
lapwso discussed in the mailing list a couple of times.
On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:
Dear Wien2k users,
I am trying to run a bandstructure calculation of
All,
First off, thank you all for your help. I did go in and replace that file
in SRC_lapwso and then recompiled. I still had some issues, but it seems
that including the -eece flag has resolved the issues.
Thanks so much,
Matt
___
Wien mailing list
Looking at the vector files, it appears as though the sto.vectorup is about
595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether
or not the size of the file is the issue. I have, however noticed that
sometimes the compiler gives this issue. I recently had the 2018 compilers
As was discussed before on the mailinglist:
When using a more recent ifort version (don't know exactly, probably
since 2016 ?), you should replace
get_noat.f in SRC_lapwso by a modified version (attached) and recompile.
Regards
On 04/12/2018 02:36 PM, Matthew D Redell wrote:
Hello,
I am
While I don't know the solution to that error, I can provide some comments.
If I remember correctly, I think the "error during read" means one of
two things. Either the stoso.vectorsoup was partially written in the
previous scf step or the stoso.vectorsoup was fully written but the
lapw2
I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.
I will say that correcting the over bonding of Ti-O with -eece is more
important than -so
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with
Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go
I am able to run scf without any error now. But I am curious about the rmt
of rest of the atoms (Si and O) : the rmts are: Ba/Si/O-2.2/1.58/1.78. now
rmt of O and Ba is having a minor difference 0.44. Is it okay or rmt of O
should be reduced? The purpose is to calculate band structure and
Reduce the Be-RMT to eg. 2.2 or 2.0
On 11/22/2017 08:10 AM, Dr. K. C. Bhamu wrote:
This problem is about "LAPW2: semicore band-ranges too large" not for
band gap too large it was by mistake.
I went through the FAQ
[http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html] and mailing
list
This problem is about "LAPW2: semicore band-ranges too large" not for band
gap too large it was by mistake.
I went through the FAQ [
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html] and mailing list
and followed all possible ways (PRATT, -in1new, MSR1a, reduced mixing,
removed LOs for
Dear Prof. Blaha,
Thank you again !
I have 3 k-points and each k-point gives rise to an MPI calculation with
9 processors. I believe that LAPW1 results are written in case.scf1_1,
case.scf1_2 and case.scf1_3 for each k-point and after each iteration,
these files are added to case.scf and
For sure the effective RKmax=2.37 is too small.
You will have to go mpi-parallel.
Otherwise, check your eigenvalues at the different k-points.
With only C,N,H you can identify each eigenvalue and of course the low
lying eigenvalues should change very little for different k-points ...
On
Dear Prof. Blaha,
Thank you very much for your help !
Do not worry ! I removed only the l=0 lo orbitals for C. The " 0
-0.70 0.002 CONT 1 " lines were preserved.
Yes, I used RKmax=3.0 , but it was reduced to RKM= 2.37 due to
NMATMAX. Do you believe that this can be related
As I said, iqtlsave should ONLY be used in very special cases (high
pressure). It usually is a hint for ghostbands and one should not switch
it of.
I don't think the problems come from a not optimized structure, except
when the positions would be extremely wrong.
The RMTs are probably ok.
Yes, worry !!
Why did you change iqtlsave in the first place ? It is not sace and ment
only for special cases like very large pressure.
I guess you had spurious ghost bands and most likely the problems come
form the small C sphere and the l=0 LO on Carbon.
Remove the C l=0 local orbital.
Dear Wien2k community,
My system is a molecule (H, C and N) with vacuum along "y" and "z".
After optimizing the structure using only the Gamma point (large cell)
and iqtlsave = 0, I am trying to get the DOS using more k-points.
To do this, I turned iqtlsave on (iqtlsave=1) and I am
Dear Wien2k community,
I want to plot weighted-band structure with QTL programs (I want to rotate
local coordinate in future).
I think that x lapw2 and x qtl produce a same weighted plot at least on the
total density of states projected on a specific atom.
However, I can not get a consistent plot,
...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Peter Blaha pbl...@theochem.tuwien.ac.at
Enviado: lunes, 16 de febrero de 2015 12:07 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] LAPW2: semicore band-ranges too large
You have very different sphere
Dear WIEN2k colleagues,
The ghost bands are a problem, but I have not found how to get rid of
them.
One simple example, cubic BaRuO3
Running with
runsp -so -orb
When r*k=7 or 8 (k-points=100) it finishes without problem
but when it is increased to r*k=9
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peter Blaha
pbl...@theochem.tuwien.ac.at
Enviado: lunes, 16 de febrero de 2015 12:07 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] LAPW2
I don't see a save_lapw step between runsp_lapw -p and initso_lapw
[
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html
]. Without save_lapw, maybe there is some mixing of non-SO and SO files
that lead to the error, because when I started with just your struct
file
Dear Prof. Blaha,I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with the spin polarized case and SOC. Thestandardflow is:init_lapw -b -sp -numk 2500runsp_lapw -pinitso_lapwrunsp_lapw -p -soThe “runsp_lapw -p" can normallyfinish, but the "runsp_lapw -p -so" always gives a error
Not with this information.
On 10/29/2014 09:46 AM, Wanxiang Feng wrote:
Dear Prof. Blaha,
I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with
the spin polarized case and SOC. The standard flow is:
init_lapw -b -sp -numk 2500
runsp_lapw -p
initso_lapw
runsp_lapw -p -so
The problem can only be related to the input, i.e. you are trying a
calculation with QTL in case.in2c, not with TOT.
I'm aware of a problem in x lapw2 -so -qtl -p -up/dn
which seems to match your error message.
I've found the problem and it will be fixed in the next release.
If you want to
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
or with
x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up
unless I did something as I reported yesterday.
Cheers,
Jianxin
On 4/13/14 8:58 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Zhu, Jianxin
Sent: Sunday, April 13, 2014 12:02 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw2 help031 missing error
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw2 help031 missing error
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
or with
x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up
unless I did something as I reported yesterday
Hello,
I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went
well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but
I have this error in lapw2 !! :
Error in LAPW2
'LAPW2' -can't open unit 18
'LAPW2'filename :
You must run add -up and -dn to your command.
Regards,
--
Eamon
On Mar 28, 2014, at 10:15 AM, ben amara imen imen.benama...@gmail.com
wrote:
Hello,
I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went
well. Then to calculate the DOS, I executed the command
Hello,
Looking at the User Guide, under the section about lapw2, it appears that
the options for running it are
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece
-vresp -help files -emin X -all X Y]
but when running DFT+U, I see in the dayfile
lapw2 -dn -p -orb (11:37:30)
no, you don't need -orb for lapw2 (this is an experimental feature).
Yes, of course -so is important if you want the density (or qtls) from a
SO-calculation
Am 19.12.2013 21:23, schrieb Oliver Albertini:
Hello,
Looking at the User Guide, under the section about lapw2, it appears that the
Hi,
Regarding my original problem, it has disappeared upon another “lapw0;
lapw1; lapwso” cycle, only this time I first did a ‘clean’. I guess
something must have been left in an inconsistent state from previous
calculations in that directory, and ‘clean’ removed the offending file.
Dear Peter,
I have tried to narrow things down a bit. The subroutine
‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a
code snippet:
498 4 K=K+1
499if(iloop0.ne.0) KPP(ILOOP0)=K
500 !para begin
501 ! testing
502 ! write(*,*)'reading
I guess I would need to see the calculation myself.
PS: It is not the lack of disk-space ???
Am 08.11.2013 07:56, schrieb Elias Assmann:
Dear Peter,
On 11/07/2013 09:50 AM, Peter Blaha wrote:
energysoup and energysodn should be the same.
They are, up to a small difference in the header.
You do not give the info for case.energysoup
energysoup and energysodn should be the same.
(case.energyup/dn could be larger because in lapw1 you may have a larger
E-window (more eigenvalues) than in case.inso
Have you looked into case.outputso and case.inso ?
Do you get sufficient
Dear Peter,
On 11/07/2013 09:50 AM, Peter Blaha wrote:
energysoup and energysodn should be the same.
They are, up to a small difference in the header.
(case.energyup/dn could be larger because in lapw1 you may have a larger
E-window (more eigenvalues) than in case.inso
What puzzled me was
Hello,
I running into a lot of problems with a spin-orbit calculation. If I run
the calculation without RLOs in case.inso, it runs fine. It only crashes
with RLOs for the p orbitals in case.inso. According to a previous paper
however, the RLOs not only lower the total energy but also affects the
It is a spin-polarized case. SO may lower the symmetry and even split
atomic posistions, so that you SO-struct file may have more atomic positions
than the nrel-case.
Does case.inso and the new case.struct (after symmetso) fit together ?
Am 28.05.2013 21:48, schrieb Francisco Garcia:
Hello,
I
I don't know if -almd and -band works properly together. Never tried.
In any case, check your lapw2.def and case.in2(c) file. The -band option
should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in
case.in2.
If the Fermi-method is still TETRA, it stops since it finds out that
:* Lundi 22 octobre 2012 14h46
*Objet :* Re: [Wien] LAPW2 END
21.10.2012 15:02, Mohamed ouaissa ?:
when i start runsp_lapw it stops after LAPW2 as it shown below:
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
who can tell me
*Envoy? le :* Lundi 22 octobre 2012 17h52
*Objet :* Re: [Wien] LAPW2 END
Dear wien2k users,
for more informations i calculate spinpolarized of NiFe2O4 ferrimagnetic
when i wrote my command runsp_lapw he run normaly but stopped at LAPW2 END.
Im using wien2k_11.
Thanks in advance for your
---
*De :* Lyudmila Dobysheva lyuka17 at mail.ru mailto:lyuka17 at
mail.ru
*? :* A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at
*Envoy? le :* Lundi 22 octobre 2012 14h46
*Objet :* Re: [Wien] LAPW2 END
at mail.ru
??: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Envoy? le : Lundi 22 octobre 2012 14h46
Objet?: Re: [Wien] LAPW2 END
21.10.2012 15:02, Mohamed ouaissa ?:
when i start runsp_lapw it stops after LAPW2 as it shown below:
hup: Command not found.
? LAPW0 END
?: Re: [Wien] LAPW2 END
Dear wien2k users,
for more informations i calculate spinpolarized of NiFe2O4? ferrimagnetic when
i wrote my command runsp_lapw? he run normaly but stopped at LAPW2 END.
Im using wien2k_11.
Thanks in advance for your response
De
:* Re: [Wien] LAPW2 END
21.10.2012 15:02, Mohamed ouaissa ?:
when i start runsp_lapw it stops after LAPW2 as it shown below:
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
who can tell me what i should do or where i did a mistake?
Nobody can
response
--
*De :* Lyudmila Dobysheva lyuka17 at mail.ru lyuka17 at mail.ru
*? :* A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atwien at zeus.theochem.tuwien.ac.at
*Envoy? le :* Lundi 22 octobre 2012 14h46
*Objet :* Re: [Wien] LAPW2 END
Dear WIEN2k users,
when i start runsp_lapw it stops after LAPW2 as it shown below:
hup: Command not found.
?LAPW0 END
?LAPW1 END
?LAPW1 END
?LAPW2 END
who can tell me what i should do or where i did a mistake?
Thanks in advance for your response.
Mohamed
-- next part --
I was running force minimization of a 56 atomic cell ( an oxide
material) by constraining the coordinates of elements other than oxygen as
that is the only variable
parameter (other coordinates are fixed obeying space group symmetry) in
wien2k 11.1
I was using NEW1 minimization
Dear Prof. Peter Blaha,
Thank you very much for your reply and clarification. I will rerun
the calculation again without using any constraints. Thanks once again.
with best regards,
On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
I was
Dear Prof. Laurence Marks,
I have constrained some fixed positions for keeping them intact due
to the following reason:
(i) I am doing a calculation which is a primitive supercell generated from
the original unit cell having a particular space group.
(ii) Similar type of calculation on a
Your struct file is certainly not ok !
First, I wonder why you have quite small sphere-radii. Does it come from setrmt
?
Second: In WIEN2k you should give atomic positions with full precision:
ATOM -1: X=0.4000 Y=0.7000 Z=0.43957000
MULT= 1 ISPLIT= 8
Cu
Dear support,
- I am running wien version WIEN2k_11.1 (Release 14/6/2011).
- The purpose of my calculations is to calculate XAS, firstly I am running SCF,
I considered ferromagnetic calculation.
- I am running this case using this sbatch script:
#!/bin/bash
#SBATCH -A matter4
#SBATCH -J tst
Most errors are due to user mistakes in the input. You have not provided
enough information for anyone to do more than make a guess.
My suspicion is that someone gave you the script and said use this. If
you are an experienced user scripts are good. However, most experienced
users know where to
Dear Laurence,
Thanks for your kind reply.
I have done the example and this system by web-wien2k. But the initialization
always took login node, and some initialization steps take long time while I
can not track.
The sbatch script is written by myself according to the direction of my support
of
There as many errors in this script (maybe I overlooked some others).
#!/bin/bash
#SBATCH -A matter4
#SBATCH -J tst
#SBATCH -N 4
#SBATCH -t 00:14:00
export SCRATCH=/scratch/local
export WIENROOT=/home/x_yunli/wien2k
# set .machines for parallel job
# lapw0 running on one node
echo
Dear Peter,
Thanks for your kind reply. i am sorry. I am a new user and no one has
experience in my group.
I have 32 atoms in my system. Now I initiate the input using init_lapw command
by hand, and choose separation energy to be -8 Ry. The initialization is
successful.
I have changed the
Attach your GaNCu.struct file to an email -- often there will be an
obvious problem for someone with more experience.
On Thu, Aug 16, 2012 at 11:35 AM, Yunguo Li yunguo at kth.se wrote:
Dear Peter,
Thanks for your kind reply. i am sorry. I am a new user and no one has
experience in my group.
Is -ec 0.0001Ry valid input? Think it should be -ec 0.0001.
On 8/16/2012 10:42 AM, Laurence Marks wrote:
Attach your GaNCu.struct file to an email -- often there will be an
obvious problem for someone with more experience.
On Thu, Aug 16, 2012 at 11:35 AM, Yunguo Li yunguo at kth.se wrote:
It's difficult always to stop at the final cycle manually. The second
method also does not help.
On Mon, Jun 25, 2012 at 7:59 PM, susanta mohanta susanta.phy at
gmail.comwrote:
thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I
am
trying these fixes.
with regards
Dear Prof. P. Blaha and wien2k users,
we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell
calculation of
antiferromagnetic Cr. The system shows an error like this
stop error
error: command /home/mishra/wien2k/lapw2 uplapw2.def failed
2.808u 0.184s 0:02.00 149.0%
On 25.06.2012 08:12, susanta mohanta wrote:
we are facing a strange kind of problem in 3*3*3 (2*2*2 case
also)supercell calculation of
antiferromagnetic Cr. The system shows an error like this
stop error
error: command /home/mishra/wien2k/lapw2 uplapw2.def failed
2.808u 0.184s 0:02.00
Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
You might try and see if it resolves the error. The fix was described at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
On 6/24/2012 11:12 PM, susanta mohanta wrote:
Dear Prof. P. Blaha and wien2k users,
we are
thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I am
trying these fixes.
with regards
susanta
On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo gsabo at crimson.ua.edu wrote:
Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
You might try and see if it resolves the
I work on supercell.when i optimize the cell's volume , the following error
appears:
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND :
0.46445
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
51.69435
'FERMI' - ENERGY
Either NUME in SRC_lapw1/param.inc is too small ???
Or change the k-mesh
or the FERMI method (TEMPS)
Am 11.05.2012 13:45, schrieb ben amara imen:
I work on supercell.when i optimize the cell's volume , the following error
appears:
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
Dear wien developers and users
When running the calculations for a layered perovskites including both U
value and spin-orbit coupling, I get an error in LAPW2 as LAPW2 crashed.
The error appears something like this on case.dayfile
r6i3n6 5.272u 0.424s 0:05.75 98.9% 0+0k 0+0io 0pf+0w
Deer all
I have downloaded the Wien2k_11, then I did what written in the manual. I
have compiled the ifort compiler. Then I have compiled the WIEN2K_11.
there have been some features
1. not all the programs compiled (for example LAPW0, LAPW1, LAPW2, Dstatr,
sgroup, and so on)
In fact only 60
I spoke with the manager and he informed me:
Wien is problem is a limitation on the size of the stack of the compiler
of wien. He only accepts a certain number of electrons.
How can I fix this?
I spoke with the manager and he informed me:
Wien is problem is a limitation on the size of the stack of the compiler
of wien. He only accepts a certain number of electrons.
How can I fix this?
I can only repeat my previous answer to this question (June 4): Search
the mailing list
Also, this problem is not relevant in the latest version. And...the fault is
with how your sysadmin has setup the system, but he wont believe you if you
tell him unless you do more analysis.
On Jun 6, 2011 9:44 AM, Stefaan Cottenier Stefaan.Cottenier at ugent.be
wrote:
I spoke with the manager
lapw2 -up (17:59:01) Segmentation fault
0.084u 0.004s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
Search the mailing list archive for 'segmentation fault' : this has been
discussed many times before.
Stefaan
Respected all users,
I am trying to reproduce the results of a paper, related to compound ZnCdTe2
chalcopyrite compound. We are using WIEN_11_executables to run the choosing
system.
But when i use run_lapw on the command prompt i got the following error
Sir their occurs some error in LAPW2
: [Wien] LAPW2 problem
Respected all users,
I am trying to reproduce the results of a paper, related to compound ZnCdTe2
chalcopyrite compound. We are using WIEN_11_executables to run the choosing
system.
But when i use run_lapw on the command prompt i got the following error
Sir their occurs some
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