You certainly should not make the change to case.in1 that you did! You
removed the linearization energy for the semicore Ti 2s state, so it is not
surprising that you get a ghostband error.
Since you only sent a partial struct file, it is hard to know exactly what
you are doing/what went wrong. I
Dear P. Blaha and WIEN2K users
I wanted to optimize volume of ti2c nanotube but i received
some errors in lapw1 and lapw2. I used recommends in mailing list
for example i used different RMTs for Ti and C, or changed energy
parameter of one atom or deleted those line in case.in1 or set energy
The energy file is produced by lapw1, and does not exust. Hence lapw1 did
not run correctly, you need to inspect the output file (case.output1*) and
error files to see why.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought",
Dear Prof. Peter Blaha,
I am running SCF calculation of a ferrite compound in parallel mode.
While lapw1 runs fine but the job terminates with an error in Lapw2 as
** LAPW2 crashed!
0.1u 0.0s 0:00.13 107.6% 0+0k 0+128io 0pf+0w
error: command /home/physics/Wien2k_19.1/lapw2para -up uplapw2.def
Dear Prof. Marks,
Actually we are trying to estimate the formation energy of RbPbI3 in the
orthorhombic phase and wanted to check its chemical stability.
As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and
PbI2 respectively so that we could conclude whether the process is
This is not straightforward.
The leakage is a bit large, and you can avoid it by either increasing the
RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or
using a numerical value, e.g. 0.999). The second uses dstart to put the
tails from the core into the interstitial. All
After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31),
it shows warning in total energy. Then I searched case.scf file and found
":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0 187.98488
:WAR : NEC01: average large charge leakage: 5.038470138648184E-003
e/atom".
If
To expand on the email from Fan, you misinterpreted the instructions. For a
+U (& -eece) calculation you only include one line per inequivalent atom,
not all atoms. For instance it appears that, for instance, your atom "4"
has three equivalent sites, so you entered 3 lines -- it should only be one
I guess it's a trivial problem. You need to delete the duplicates in your
inorb file like
4 1 2
5 1 2
6 1 2
don't forget to change natorb and modify your indm accordingly.
Fan
On Wed, Jan 15, 2020 at 11:17 AM sha haozhi
wrote:
> Dear Wien2K experts and users,
>
> I was doing a AFM
Dear Wien2K experts and users,
I was doing a AFM calculation using GGA+U with Wien2K 19.1. After set the
on-site potential using 'init_orb_lapw -orb', I started running the scf.
However, the calculation stopped when executing 'orb -up'. The :log file are as
follows:
14:28:58 CST> (x) lapw0 -p
Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
working fine.
On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks
wrote:
> You positions are wrong -- just look at them! You have PbI6 with
> overlapping atoms because you have 0. for instance, and need
> 0..
>
>
You positions are wrong -- just look at them! You have PbI6 with
overlapping atoms because you have 0. for instance, and need
0..
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
Yes, the SELECT error can be due to a bad struct file:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html
You are correct to post the struct file as the problem is likely do to it.
I see
First, using a version other than the latest version (WIEN2k 19.1) might
not be safe. You mentioned you did the scf (lapw0, lapw1, lapw2)
followed by a parallel optic calculation. If you look at the WIEN2k
updates page [1], you can see many improvements and fixes have been made
to those
Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm
trying to estimate the energy of PbI2 and RbI. I've already calculated the
energy for RbPbI3.
During the run_lapw step, the following error is encountered. Looking
forward to your kind help.
"hup: Command
Good afternoon Wien2k experts,
I am running wien version 17 (and I tried it on version 13) on an HP
Workstation unit with Ubuntu MATE 14.04.6 LTS, Desktop Environment 1.8.2.
The purpose of my calculation is to get the *Optical Properties of
Palladium, *single atom, with plots (and later on will
Sir,
I want to confirm one thing that is it possible that if we use same crystal
structure for different potential functionals in Wien2k, then we can get
change in the nature of band gap (Direct B.G. change into Indirect B.G.).
Thanks
On Tue, Dec 17, 2019 at 2:19 AM Peeyush kumar kamlesh <
Thank you so much sir.
On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, <
peeyush.physik@gmail.com> wrote:
> Hi F. Tran sir,
> Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV
> (direct) from spaghetti.
> I did not get any error message. Still I am not satisfied
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in Bandstructure with hf
Hi F. Tran sir,
Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV
(direct) from spaghetti.
I did not get any error message. Still I am
Hi F. Tran sir,
Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV
(direct) from spaghetti.
I did not get any error message. Still I am not satisfied with the
calculations. Also I don't have any reference that changing potential
functionals causes change in the nature of band
of Peeyush kumar
kamlesh
Sent: Monday, December 16, 2019 4:36 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in Bandstructure with hf
Dear Wien2k users,
When I run Scf calculations by using pbe potential i got direct bandgap, while
when i run
Dear Wien2k users,
When I run Scf calculations by using pbe potential i got direct bandgap,
while when i run the same using hybrid functional then I got indirect band
gap. Also value of band gap in scf2hf file and bandgap obtained by
bandstructure are not same. The command which i used are as
Yes, with distortions the symmetry gets lower and you may get different
multiplicity.
I can see at least ONE rule that you violated:
Used identical RMTs within such calculations. You cannot change RMTs
from one to the next structure, since your energies become non-comparable.
Your Al-RMT
Dear wien2k community
I wanted to get the elastic constants of a cubic structure using elastic module
in wien2k. I completed the calculation I am getting unacceptable values as below
in GPa:
c11= -36037.828466 c12=18133.340459 c44= 54.083125
I used the optimized correct structure
Without knowing how you compiled it is hard to be certain. The output
indicates a problem in PDSYEVX (looking in the relevant program, seclr4.F.
>From a google search of the code, a "-N" indicates an error in the "N"
argument, which appears to be DESCZ. This suggests that you may have linked
to an
Dear WIEN2K developers and users,
I am running the latest WIEN2K_19.1 on a Linux machine with Intel 19.0.1.144
compiler set and MKL math libraries.
I ran a test on a water molecule, and it passed the serial execution.
However, when I ran it in parallel on two nodes with the following
Dear Prof. Blaha
Thank you very much for your reply . I actually have done a mistake (due to my
lack of understanding) in the job files. My calculation is spin polarized and I
had both
x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I
changed it and now my
We can only "guess".
You calculations gave the first error in a dstart step.
What says dstart.error
It looks as if you do not have a full initialization in these
directories. And remember, dstart needs not only *in* files, but also
case.rsp/up/dn from x lstart
On 11/15/19 4:18 PM,
Dear wien2k developers and users
I am not sure whether there is another forum or place to send my previous
question regarding elastic property module comes with wien2k module. I really
appreciate if someone can reply to my previous post regarding the issue in
running rhomb.job etc.
Thank
Dear users
I need to calculate elastic constants of a cubic material. I tried to use the
instruction given in the wien2k user guide and could create elastic, rhomb,
tetra and eos directories successfully ( init_elast and elast_setup). But I am
unable to run any of the other job scripts
Dear Gavin,
Thank you very much for pointing useful suggestion.
Actually I have activated conda environment which was creating problem.
Now it worked on local PC.
Thank you very much.
Regards
Bhamu
On Fri, Nov 8, 2019 at 8:52 AM Gavin Abo wrote:
> The error below with ElaStic [1] might be
The error below with ElaStic [1] might be coming from running
ElaStic_Analyze with Python 3.x. You might need to run it with Python
2.x, or modify Python script to work with Python 3.x [2,3].
[1] http://exciting-code.org/elastic
[2] https://python-future.org/compatible_idioms.html
[3]
Dear Wien2k users,
Greetings!!
I could successfully run all scf calculations with Elast_1.1m package
interfaced with latest Wien2k_19.1.
I am able to get the elastic constants on my cluster.
But Xterm is not set for xmgrace so I could not visualize the plots on
cluster.
When I tried to analysis
Thank you for your response but I mentioned that I don't have any
experimental results to compare with. Do you mean I must also do my
calculations within LDA and compare the results with our previous results?
On Mon, Nov 4, 2019, 19:23 mitra narimani wrote:
> Hello wien users
> I have a
Have you tried the WIEN2k 19.1 joint.patch:
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
On 11/5/2019 5:50 AM, Suresh R wrote:
Dear sir/ Madam
- I am running Wien version 19.1 on
machine type Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz with
Dear sir/ Madam
- I am running Wien version 19.1 on
machine type Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz with Operating
system Linux, Fortran compiler ifort intel version19.5.281 and fftw version
3.3.8.
- The purpose of my
A guess. Look at older literature where people have compared LDA, PBE and
other functionals for the band structure of well known materials (e.g.
silicon). Compare the difference to experiment for these. Then do the same
(e.g. LDA, PBE) for your system to get an idea. This is an experimental
Hello wien users
I have a question about the error bar in the band structure of monolayers?
How we can calculate the error bar in band structure? How can we calculate
the possible systematical/statistical error for the DFT simulations. My
calculations are based on DFT by wien2k within only GGA
The struct file has a fixed format and the atomic positions must be
listed in a correct way.
When you edit the struct file with an editor,always use "overwriting",
but do not shift digits to the left (positions of the second atom) or right.
Start over again.
Am 01.11.2019 um 02:51 schrieb
Your struct file says it has 48 symmetry operations, but in fact only has
8. Something went wrong, probably you answered a question wrong or started
with a bad file.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert
Dear Developers,
I have always been able to successfully do the initialization step.
However, I get the following error message while doing initialization and
it stops working.
*How should I proceed?*
* next is symmetry> symmetry(20:44:26) forrtl: severe (24):
end-of-file during
From: Wien on behalf of shahram
soleimanpour
Sent: Monday, October 28, 2019 9:08 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] error in lapw1
Dear Prof. Blaha and Wien2k users,
I am doing MBJ calculations for graphene-like structurs
i counter
Sir,
I calculated bandstructure bu using less number of k point with hf
potentials. to calculate other properties I created a new k-mesh by the
procedure given in user guide (page No-55), Then run the following command
and get error in "hf error" file: *Error in Parallel HF*
run_lapw -hf
te: Mon, 21 Oct 2019 01:20:02
From: Peeyush kumar kamlesh
Reply-To: A Mailing list for WIEN2k users
To: wien-requ...@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in Parallel HF
Sir,
I calculated bandstructure bu using less number of k point with hf potentials.
Sir,
I calculated bandstructure bu using less number of k point with hf
potentials. to calculate other properties I created a new k-mesh by the
procedure given in user guide (page No-55), Then run the following command
and get error in "hf error" file: *Error in Parallel HF*
run_lapw -hf
Dear Anup,
Getting DFT to come close is going to be a challenge. You may find DOI:
10.1103/PhysRevMaterials.2.025001 useful. Some general comments:
1) In my experience +U is too harsh for 4f electrons. In your case 6eV is
not that far below E_F and may well be in the same energy range as states
Dear Prof. Laurence,
Thank you for your question. I have performed some magnetic measurements on
the sample for which I am doing DFT calculations, which suggests Sm to be
in Sm+3 state. At the same time I have performed ARPES measurements on the
single crystalline material, and from the ARPES
Dear Prof, Blaha,
Actually, I had rectified the above mistake just after posting the question
and performed the calculations using
3 -1.00 0. CONT 1
but I got the same error. I have not increased the value from -1 but will
try to do so as per your suggestions.
Sincerely,
Anup Pradhan
I will ask why you consider it critical to put 4f electrons in the core.
While there are some cases when they are isolated, there are others when
this is not the case. By forcing them into the core you are deciding what
the results should be which is very, very bad science.
On Sun, Oct 20, 2019
Your problem is in case.in1
In case.in1, I changed the value for
Sm 4f states from
3 0.30 0.0010 CONT 1
to
3 -1.00 0.0010 CONT 1,
so that the Sm 4f states will not be found by lapw1.
Did you look into case.scf1 (and case.scf2) ?
I very much doubt that with this line you will
Dear Xavier,
Thank you for the suggestion. I have actually performed GGA+U calculations
using various values of U. But even with U = 6eV, Sm 4f states lies at an
energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
eV. There are some papers in the literature where people
Dear Anup,
The method you want to use is an "old" one which is now not anymore
used, except if you really have no other choice.
It is preferred to use an Hubbard (or an on-site hybrid) correction
which will allow to correct the DFT error concerning the treatment of
the 4f states of Sm.
I
Dear All,
I am trying to perform non-magnetic calculations for SmBi treating Sm 4f
electrons in the core region. I have followed the example given for Yb by
Prof. Blaha. The steps that I have performed are as follows.
I performed a normal non-magnetic scf calculation using run_lapw and from
Thank you very much for your help. We will go through it and try
accordingly.
On Sat, Sep 21, 2019, 6:54 AM Gavin Abo wrote:
> Have you read in the mailing list archive about the "not treated with
> irrep" message? Example:
>
Have you read in the mailing list archive about the "not treated with
irrep" message? Example:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html
Have you tried the latest WIEN2k version (19.1) instead of the old
18.2? WIEN2k updates page [
Dear experts,
We have successfully calculated the bandstructure of RbPbI3 without SOC
with wien2k_18.2. But the following error has been encountered when we were
trying to calculate the bandstructure including SOC effect ..We are unable
to find the possible reason and solution for the error. We
Thanks Dr. Bhamu,
I could not realize "-" missing and was looking some other reason for the
error occured. Now Calculation executed without any error but with a
message "tput: No value for $TERM and no -T specified". What is the meaning
of the message (Please see attached file).
thanks and best
Your -ecut 6.4 should be -ecut -6.4.
You missed the "-".
regards
Bhamu
On Fri, Jun 7, 2019 at 2:16 PM Ashwani Kumar wrote:
> Hi,
> initialization works fine in sequential step by step but shows
> forrtl:severe (24) end of file when command :init_lapw -b -vxc 13 -ecut 6.4
> -numk 8000. is
Hi,
initialization works fine in sequential step by step but shows
forrtl:severe (24) end of file when command :init_lapw -b -vxc 13 -ecut 6.4
-numk 8000. is executed. What could be the reason for this error. files are
attached for the convenience.
thanks and best regards,
A. Kumar
Your case.in1 file is not correct.
The error occurs when it tries to read EF in the second line of case.in1
in columns 11-26.
Make sure that in this range a valid EF is given, but not some text.
Am 28.04.2019 um 01:10 schrieb nader:
Dear Prof. Blaha,
I am able to do the scf and DOS and
Dear Prof. Blaha,
I am able to do the scf and DOS and
band-structure calculations correctly but my NMR calculations using
"x_nmr_lapw -mode in1"
kept giving me the following error :
"
EXECUTING: /home/nader/Downloads/Wien2k/nmr -case test2 -mode in1 -nodes
8 -green -ovlpmax 0.4
forrtl:
3-24 05:55, jayangani ranasinghe wrote:
>Date: Sun, 24 Mar 2019 05:55:54
>From: jayangani ranasinghe
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] error in parallel lapw2
>
>Dear Dr. Tran
>
>Thank you very much for your
lt;mailto:Wien@zeus.theochem.tuwien.ac.at>"
mailto:Wien@zeus.theochem.tuwien.ac.at>>
>Subject: [Wien] error in parallel lapw2
>
>Dear developers and users.
>
>I have completed a scf calculation with hubbard U and SOC included
using wien2k 18.2. I want to do bandstructure c
for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error in parallel lapw2
Dear Dr. Tran
Thank you very much for your comment. I tried that. But I am still getting the
same error. I noticed from the interface that x lapwso needs -UP switch too.
However I tried as you said
03-23 17:58, jayangani ranasinghe wrote:
>Date: Sat, 23 Mar 2019 17:58:18
>From: jayangani ranasinghe
>Reply-To: A Mailing list for WIEN2k users
>To: "Wien@zeus.theochem.tuwien.ac.at"
>Subject: [Wien] error in parallel lapw2
>
>Dear developers and users.
>
>I have
3-23 17:58, jayangani ranasinghe wrote:
Date: Sat, 23 Mar 2019 17:58:18
From: jayangani ranasinghe
Reply-To: A Mailing list for WIEN2k users
To: "Wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] error in parallel lapw2
Dear developers and users.
I have completed a scf calculation wi
Dear developers and users.
I have completed a scf calculation with hubbard U and SOC included using wien2k
18.2. I want to do bandstructure calculation now. I am doing these calculation
as batch job submission to a remote computer. I have completed my scf in a
parallel calculation.
In the
Von: Wien im Auftrag von Laurence
Marks
Gesendet: Mittwoch, 27. Februar 2019 17:36
An: A Mailing list for WIEN2k users
Betreff: [Wien] Error (bug?) in 3ddens
One of my students encountered an error which looks to me like a bug in 3ddens:
Reduction failed at atom
One of my students encountered an error which looks to me like a bug in
3ddens:
Reduction failed at atom: 3
Length of reduced vector larger than rmt! 2.3612351689 >
2.36
Error in Reduc
I suspect that some variables are single precision in one case, double
For general reference, this turned out to be a compiler bug.
On Thu, Jan 3, 2019, 12:42 foyevtsova Thank you for your reply.
>
> All the formatted files are there and have no NaN. After removing *broy*
> files and restarting I see the same behaviour.
>
> The system is LaNiO3 with an implanted Li
Thank you for your reply.
All the formatted files are there and have no NaN. After removing *broy*
files and restarting I see the same behaviour.
The system is LaNiO3 with an implanted Li ion. I do a regular
initialisation and then
runsp_lapw -orb
with +U on Ni-d and La-f.
The same is
This is printed by mixer when it detects that there is something wrong with
the *broyd* files, and/or some other input densities/potentials. It
normally occurs when you do something like a normal calculation then switch
to +U without deleting the prior history. Without more information I cannot
Dear wien2k community,
I am getting an
":WARN : ERROR in reading files, restarted"
in case.scf and case.scfm, while the scf cycle itself is not interrupted
and all .error files are empty. The convergence, however, is extremely
slow.
I've noticed that this happens when I have La atoms in
I did similar calculations before along 7 directions for similar
compound and it was working then.
On Fri, 16 Nov 2018 at 18:26, Gavin Abo wrote:
> Does the error also happen in WIEN2k 18.2? If so, it would be worth
> looking into. If it just a 17.1 bug that has already been fixed, it would
>
Does the error also happen in WIEN2k 18.2? If so, it would be worth
looking into. If it just a 17.1 bug that has already been fixed, it
would not be.
In your :log file for one of the working magnetization directions for a
spin orbit calculation, probably it shows typical scf cycle programs
Dear Wien2k users, I am working on MnFe2O4 cubic structure on wien version
17.1 with OS centos7. During initso_lapw I am getting an error in x
symmetryso. In certain magnetization directions like (001), (010), (100)
)it is working but along (011), (110), (101), (111) I am getting error. I
have
Your machines file is wrong.
granularity:1
1:gorina1 # this is a correct line for k-parallel. However, you need at least 2 such lines to run in parallel on 2 cores.
lapw0:gorina1:32 # runs lapw0 in mpi-mode !!! on 32 cores !!!???
Dear WIEN2k users,
I was trying to run SCF with k-point parallelization.
My "*.machines" *file contains only
>
> granularity:1
> 1:gorina1
> lapw0:gorina1:32
> dstart:gorina1:1
> lapw1:gorina1:8
Then with "*testpara_lapw*" the output is:
>
Are you using the NERSC cluster mentioned at:
http://www.nersc.gov/users/software/applications/materials-science/wien2k/
If so, I see:
Need Help?
Consulting and questions
https://help.nersc.gov
1-800-66-NERSC, option 3
or 510-486-8613 Monday - Friday 8-5 Pacific
It should be better to ask
Dear Gavin,
(updated)
I am writing on behalf of Ms. Bushra, as she is not able to reply for now,
with some test on the same cluster with wien2k version 17.1 and 18.2.
The actual error what she/me see is "/usr/common/nsg/bin/mpirun: Permission
denied" which may be solved by cluster admin only.
1. It looks like you are using WIEN2k 17.1. Some serious bugs were
found in that version [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. Consider
installing and using WIEN2k 18.2 which has the fixes to it. Also, WIEN2k
18.2 can be patched according to previous mailing list posts [
Hi,
Does it occur everytime you start this job?
FT
On Saturday 2018-10-20 09:58, BUSHRA SABIR wrote:
Date: Sat, 20 Oct 2018 09:58:28
From: BUSHRA SABIR
Reply-To: A Mailing list for WIEN2k users
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] error in parallel lapw2
Dear P
:35
From: AJAY SINGH VERMA
Reply-To: A Mailing list for WIEN2k users
To: wien zeus
Subject: [Wien] Error during TB-mbj potential SCF cycle
Dear Sir,
I am trying to study the electronic property of simple TiC structure by using
all exchange correlation function (i.e. PBE, LDA, WC and PBE-sol
Dear Prof. Peter Blaha and Gavin Abo,
Thanks for your response and suggestions! I will try to resolve it. By the
way, I have tried NMR calculation on other material (containing 56 atoms)
using same way and it works well for NMR calculations in parallel mode.
Regards
Sandeep
On Tue, Sep 11,
There is almost no information.
From the dayfile I can see that the 3rd lapw1 is much shorter than the
others:
exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w
so I expect that this one crashes for what ever reasons (most likely,
something like not enough memory, diskspace,
The output below looks like it is from a *.error and case.dayfile.
While that is partially informative, it seems insufficient. So I doubt
anybody can help you with the given information. I suggest you look
further for additional error messages.
Usually such an error is accompanied with a
Dear Prof. Peter Blaha and WIEN2k Users,
I got an error when I was trying to calculate the NMR chemical shift of all
atoms in NaCaPO4. The scf finished nicely (in parallel mode),
but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus O"), I
got errors. Howver, nmr_q0 was created
narimani wrote:
Date: Mon, 10 Sep 2018 14:59:56
From: mitra narimani
Reply-To: A Mailing list for WIEN2k users
To: wien
Subject: [Wien] error in mBJ
Thank you for your response. But I have some questions? you say that the mBJ
is not technologically appropriate for monolayers or nanolayers
Thank you for your response. But I have some questions? you say that the
mBJ is not technologically appropriate for monolayers or nanolayers with
vacuum. Are the results of mBJ for these cases unreliable? If we remove
case.in0_grr and correct the value in case.grr, are the results unreliable
/wien@zeus.theochem.tuwien.ac.at/msg13354.html
FT
On Sunday 2018-09-09 21:51, mitra narimani wrote:
Date: Sun, 9 Sep 2018 21:51:54
From: mitra narimani
Reply-To: A Mailing list for WIEN2k users
To: wien
Subject: [Wien] error in mBJ
Hello dear users
I have a problem about mBJ running
I relaxed my structure within GGA and then run it by the GGA. When I run
mBJ on GGA runining, these errors occur.
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Hello dear users
I have a problem about mBJ running of monolayer quantum well. I relax my
structure and run it within GGA approach. This process doesnt have any
error and everything goes well. But when I run this monolayer within mBJGGA
approach, in cycles after 8 or 9 the errors occur in lcore
I tried the files you sent me.
When I click on the "ErrorInfo" button, it gives me:
At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen')
Fortran runtime error: Bad integer for item 1 in list input
Based on the XCrySDen mailing list post for that error at:
Does your structure for this SO+U case allow a shifted k-mesh [1]? If
so, make sure during "x kgen" that you selected the non-shifted k-mesh
as the XCrySDen website [2] says:
"File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi
surface creation. After several steps the
Probably a trivial error in my instructions:
In a spin-polarized case the concatenation must of course go into
case.output1up
On 08/13/2018 11:32 AM, Anup Shakya wrote:
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
Almost everything is wrong. We have described this in detail only a few
weeks before. You must search the mailing list.
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
This would "double count" the orbital potential. In spin-orbit
calculations -orb switch MUST be added ONLY in
Dear All,
I am having problems in calculating the Fermi surface of a system using
GGA+SOC+U. I have calculated DOS and band structure and the calculations
were fine. For Fermi surface calculations I performed the following steps:
x kgen
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up
I don't know for sure, but it might be that the /localscratch permission
denied errors make the parallel calculations broken.
To fix that, the cluster administer would probably have to give you file
permission to use /localscratch or /localscratch would have to be
changed to a directory that
Did you already try to run an L(S)DA+U calculation without restarting from a
previous L(S)DA one ?
Also, I am not sure the -dm option is necessary in this case.
W.
De: "shaymlal dayananda"
À: "A. Mailing List for WIEN2k Users"
Envoyé: Mardi 7 Août 2018 14:49:33
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