Color is not a good diagnostic as it varies with OS, terminal and user
preferences. Often executables do not show as green, so this answer is not
correct.
Look at https://www.baeldung.com/linux/bash-check-file-executable for how
to read the output of the "ls" command. This will always work.
--
Please check whether initIR_lapw is as an Executable program or not.
Usually color of EXE program is as green color when you get "ls" in terminal.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear all,
While running elastic constant of cubic TiC, this is the error encountered
root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
\n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or
I looked into this further, and below is my Ubuntu bash terminal output.
By removing mpicc from my environment, I was able to reproduce your
reported error:
username@computername:~/fftw-3.3.10$ which mpicc
username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc
The openmpi-4.1.4 might not be installed. What does "which mpicc"
return as output?
On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:
Dear all,
I am following below pdf to install wien2k
[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu
Dear all,
I am following below pdf to install wien2k
[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release
Based on your post below, the -llapack_lapw in your compiler settings
(adjustable in siteconfig) has a dash (-) in it. However, the dash is
missing in -llapack, which looks like it could cause that error.
Instead of "-llapack_lapw -lblas_lapw -lblas -llapack", it is noted that
some prefer to
Dear sir,
After following the steps in provided solution, i am getting
gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none
-ffpe-summary=none -L../SRC_lib -llapack_lapw -lblas_lapw -lblas llapack
This means, IRelast package can not find C_setupc1112 program in the main
directory which you have installed WIEN2k package and it is clear IRelast
package have not installed correctly and you must recompile it.
Please do the steps that "Gavin Abo" have obtained them.
With best,Morteza
I think some improvements are needed to IRelast from one of the developers:
a) Change and provide Peter with a better installation script. It seems
that there are numerous problems with this.
b) Go through the code/scripts and provide detailed user error & warnings.
These are not for the expert,
Check the directory where your WIEN2k installation is. C_setupc1112
should be a non-empty file there. On my system for example, I find
C_steupc1112 under my WIEN2k folder:
username@computername:~$ ls -l $WIENROOT/C_setupc1112
-rwxrwxr-x 1 username username 54120 Jul 5 07:09
Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
material of space-group 225, i am facing following error:
setup information for (c11+2c12) elastic constant calculation:
C_setupc1112: command not found
chmod: cannot access 'CUBIC.job': no such file or directory
Thank you very much sir.Now its working fine.
with regards,
Narayanan Namboodiri P
Research scholar
Quoting Gavin Abo :
On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the
.in1 file format of the second line should be:
7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l,
I believe I have experienced that in the past, where it seemed quite
normal in some rare cases that sometimes sgroup would have to be ran
more than once to shuffle the atomic positions and/or lattice parameters
around until sgroup locked in on the equivalent arrangement that it likes.
Thank you,
But there is something strange;
If
MoS2-Ti.struct
is the doped supercell but without having run "x struct", then if I do;
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b
it does not work
But if I do;
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp
sgroup always gives a correct cell. It might not be the one you think, but
there is never anything wrong with it.
On Tue, Jul 5, 2022 at 1:16 PM delamora wrote:
> Lawrence Marks,
> With "sgroup" the impurity was at the corner "0,0,0"
> With your instructions;
> --
> Now go through the
Lawrence Marks,
With "sgroup" the impurity was at the corner "0,0,0"
With your instructions;
--
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).
-
the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was
Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
MoS2-Ti.struct"
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).
On Tue, Jul 5, 2022 at 12:53 PM delamora wrote:
> Gavin Abo and Lawrence Marks,
>
Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem
I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgroup" and get the new file
in
On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the .in1
file format of the second line should be:
7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )
However, your MgO.in1 has:
8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
The value for MAX L IN WF
i have attached the file with the mail.Please find the attachment
with regards
Narayanan
Quoting Gavin Abo :
There appears to a problem with the contents of your MgO.in1 file.
You would need to share your MgO.in1 file, if you need further
assistance with that.
Kind Regards,
Gavin
There appears to a problem with the contents of your MgO.in1 file. You
would need to share your MgO.in1 file, if you need further assistance
with that.
Kind Regards,
Gavin
WIEN2k user
On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:
Thank you very much sir for your help.Now that error is
A comment, which has been mentioned many times in the list. Unless you are
an expert you should accept what nn, sgroup and symmetry suggest. Ignoring
them will often lead to errors or crashes.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
You might try the attached MoS2-Ti.struct which was generated by
sgroup. Though, you will probably want to double-check it for example
in XCrySDen or VESTA to ensure that it still looks right.
The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
missing" in "x symmetry" for
Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but
afterwards I did not calculated the Rmt.
Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07
Then with "init" I
I suggest you address the errors from "x nn" first such as that for
"RMT( 22)=2.0 AND RMT( 20)=2.1". Using setrmt and accepting the
MoS2-Ti-3.struct_setrmt might fix that. Then, you might want to accept
the file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup
MoS2-Ti-3.struct). When I
Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I
That may be due to a gfortran compiler incompatibility with the code.
There is an experimental patch named "calLa_Pre_elast.patch" that you
could give a try. It is at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Kind Regards,
Gavin
WIEN2k user
On 7/4/2022 7:46 AM,
Respected sir,
I am using WIEN@K.21.1 in my work station with
ubuntu OS.I was trying to do the Elastic constant calculation using
IRelast,but i was getting folllowing error.
I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am
you can simply copy all the files of SRC_IRelast/script-elastic/* to
$WIENROOT.
Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> a écrit :
> 02.06.2022 20:21, 413119...@nitt.edu wrote:
> > When i tried to calculte elastic constant using IRelast i was
02.06.2022 20:21, 413119...@nitt.edu wrote:
When i tried to calculte elastic constant using IRelast i was
getting error as mentioned below.I dont know why the path of WIEN@k
library is shown while executing calljob_lapw.so i kindly request you to
look into this and help me to solve this error.
to get the your 4-18 k-points) -fermit 0.004
> (to damp charge transfer during scf)
>
> runsp -p -i 100 # do NOT use -orb right from the beginning, but
> only after some convergence
>
>
> Regards
>
>
> > Best regards.
> >
> >
> > Kosuke Nakano
t; Date: 2022/06/03 Fri. 08:42
> Subject: Re: [Wien] Error in mixer
>
>
> Without more info it is not possible to pin the problem.
>
> The only info are the qtl-b warnings for several atoms and energies
> around -8 Ry, which might point to ghost bands (leading to a crash
mpared
>to the smallest spheres ?
The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest is 2.46
for Sr(Z=38).
Best regards.
Kosuke Nakano
> - Original Message -
>
> From: "Peter Blaha"
> To: "wien@zeus.theochem.tuwien.ac.at"
Without more info it is not possible to pin the problem.
The only info are the qtl-b warnings for several atoms and energies
around -8 Ry, which might point to ghost bands (leading to a crash later
on). Are these warnings in the last iteration which ran through but
leading to the large
Respected Sir,
I am using Wien2k 19.2 version in my workstation
with ubuntu OS.When i tried to calculte elastic constant using IRelast
i was getting error as mentioned below.I dont know why the path of
WIEN@k library is shown while executing calljob_lapw.so i kindly
Dear all,
I am running Wien2k version 21.1 on a 128-cores cluster machine with operating
system Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 Compiler
Classic for applications running on Intel(R) 64, Version 2021.5.0" and the
corresponding Intel MKL libraries. The purpose of my
That message is printed by the Linux operating system when a background
job finishes [1]. With tcsh, it doesn't look easy to suppress that
message. So I'd say the answer is No, you cannot avoid printing of that
message.
[1]
Sorry, but I want to know how can we avoid the printing of this part
( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe
${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] )
>& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
Thanks for your help. It's working fine now.
but why this message is printing
The following is being printed as an informational message that shows
that the lapw1 calculation on the first node is Done followed by tcsh
commands the lapw1para_lapw script used for the
Respected Sir
Thanks for your help. It's working fine now. but why
this message is printing
LAPW1 END
[1] - Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f
In the .bashrc file you posted, I see:
# If not running interactively, don't do anything
case $- in
*i*) ;;
*) return;;
esac
Have you check if that is returning before WIENROOT is set which could
lead to the "lapw1c: command not found".
If that this the case, the post at the
Dear wien2k user,
i have installed wien2k_21.1 in master node of
a cluster consisting of two nodes only without any compilation error. it's
working fine with serial calculations but when i tried it for k point
parallel calculations using test_case directory it gives
Maybe the following list of references and words taken from them can help:
http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/
- What command(s) was used for the calculation (e.g., init_lapw,
run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?
Do you remember my recent comments about bad models?
What are standard values for Li-C bond length, and what are yours?
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen,
Dear Wien2k users,
I have started to simulate the total energy of a
structure (file attached) & obtain an error at the 2nd cycle as below;
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
Any response is eagerly awaited.
with regards
--
Dr. Shamik
on behalf of turchenko
Sent: Saturday, October 2, 2021 10:15
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in BerryPI Ver. Mar 15, 2021
Dear WIEN2k Creators and Users,
I am running Wien2k v.21.1 on a machine
Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with
operat
Dear WIEN2k Creators and Users,
I am running Wien2k v.21.1 on a machine
Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with
operating system Centos 7, fortran compiler INTEL
(parallel_studio_xe_2020), and Python 2.7.5
The purpose of my calculations is to get quantity of
Dear Vitalii,
thank you for reporting this issue and giving such a nice description (incl.
the structure file). I will try to reproduce the error on my end and let you
know.
Best regards
Oleg
> On Oct 2, 2021, at 16:15, turchenko wrote:
>
> Dear WIEN2k Creators and Users,
> I am running
Please read your own email!
It is telling you that your compiler does not accept -fallow-argument-mismatch,
which you have included in your compile line option. You should:
1) Do a Google or similar search on -fallow-argument-mismatch to understand.
2) Do fg5 -- help or similar and read it to see
Respected sir,
while compiling Wien2k 21.1 i am getting the
following errors after compiliation.
SRC_dstart/compile.msg:f95: error: unrecognized command line option
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
SRC_dstart/compile.msg:make[1]: ***
Dear Prof. Blaha,
Thank you for your advice, Sir. It's working after
reducing ecut to -9 Ry.
With regards,
On Sun, 26 Sept 2021 at 17:11, Peter Blaha
wrote:
> If it cannot find the Fe 3p semicore states in a reasonable energy
> range, this means that the problem was already
If it cannot find the Fe 3p semicore states in a reasonable energy
range, this means that the problem was already in the first iteration,
or in fact during initialization.
I'd guess your 2nd atom lost all 3d electrons in the first cycle because
of wrong P states.
Am 26.09.2021 um 09:47
Dear Prof. Blaha,
The error has appeared for atom no. 2 which is Fe
& not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the
issue?
with regards,
On Sun, 26 Sept 2021 at 12:51, Peter Blaha
wrote:
> This comes most likely from core leakage. During
This comes most likely from core leakage. During init_lapw you have to
reduce -ecut XXX untile the P core states do not leak out anymore.
Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4.
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. However, at the second cycle the error appeared as;
'SELECT' - no energy limits found for atom 2 L= 1
'SELECT' - E-bottom -0.73912 E-top -200.0
I have attached the struct file herewith
http://www.wien2k.at/reg_user/wien2k_download
On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
>
> Yes sir.
>
> Quoting Laurence Marks :
>
> > Do you have a licence?
> >
> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >>
> >> Let me try sir.So to do AFM calculation
Yes sir.
Quoting Laurence Marks :
Do you have a licence?
On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance
Quoting Laurence Marks :
> We might be confusing this.
>
> My
Do you have a licence?
On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>
> Let me try sir.So to do AFM calculation may i have to install wien2k
> 21.If so how to do?
> Thanking u in advance
>
> Quoting Laurence Marks :
>
> > We might be confusing this.
> >
> > My suggestion: do a
Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance
Quoting Laurence Marks :
We might be confusing this.
My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly
We might be confusing this.
My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U
_
Professor Laurence
Correction below as some text was missing.
If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
The fix might have been the
SRC_lapw1: coors.f
seen under VERSION_21: 10.4.2021 on the updates page:
If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
The fix might have been the
SRC_lapw1: coors.f
seen under VERSION_21: 10.4.2021 on the updates page:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
If you are using gfortran
Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :
Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?
_
sir,
I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.
Quoting Laurence Marks :
Comments/questions
In your "NaYbO2 (2).struct" file, I see:
ATOM -2: X=0.3000 Y=0.3000 Z=0.3000
ATOM -15: X=0.7000 Y=0.7000 Z=0.7000
Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it
could lead to ghostbands like that seen the post at:
I cannot reproduce this.
Starting with a case.inst which is nonmagnetic for all atoms except for
the AFM Yb, it converges (of course very slowly with the 4f electrons in
standard PBE), but in WIEN2k_21 it is stable.
In any case, is this the experimentally observed AFM structure ???
Am
Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st
Respected sir,
I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
Thank you so much sir. It is working now.
On Tue, Sep 7, 2021 at 3:48 PM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Sir,
> Greetings of the day!
> I am running a case of 13 different atomic positions and calculating DoS.
> I run
> *total 1 tot,s,p,d,f 2 tot,s,p,d,f 3
ien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in x tetra
Dear Sir,
Greetings of the day!
I am running a case of 13 different atomic positions and calculating DoS. I run
total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5 tot,s,p,d,f 6
tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10 tot,s,
Dear Sir,
Greetings of the day!
I am running a case of 13 different atomic positions and calculating DoS. I
run
*total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5
tot,s,p,d,f 6 tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10
tot,s,p,d,f 11 tot,s,p,d,f 12 tot,s,p,d,f 13
29.08.2021 19:51, 413119...@nitt.edu wrote:
> I am workimg on a system and while running afm calculation i got an
error in lapw2 .
> STOP L2main - QTL-B Error.
> This is the error shown in STDOUT file
>
> 'LAPW2' - can't open unit: 18
> 'LAPW2' -filename: NaYbO1.vsp
> 'LAPW2' -
The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem
right. It probably should be reading .vspup (or .vspdn) based on
uplapw2.error for a spin polarized calculation.
As described at [1], mixing those can cause issues. You might try
moving all files from the NaYbO1
Respected Sir,
I am using Wien2k19.2 in my workstation .I am
workimg on a system and while running afm calculation i got an error
in lapw2 .
STOP L2main - QTL-B Error.
This is the error shown in STDOUT file
'LAPW2' - can't open unit: 18
'LAPW2' -filename:
Will you help me now how to locate the "libmpi_usempif08.so.40"
The libmpi_usempif08.so.40 seems to be a Open MPI file based on the
webpage at:
https://superuser.com/questions/1500931/error-in-linking-libmpi-so
It looks like Shared Memory Open MPI might have got linked in when you
compiled
Dear Prof. Blaha,
Thanks for your clarification. Will you help me now how to locate the
"libmpi_usempif08.so.40"
I would like to know, Is there any relation to the mentioned error and
OMP_SWITCH.
Do you suggest that I must install wien2k by loading the cray-mpich module
instead of the intel
In any queuing system there is a way that your job gets to know which
nodes you have.
Then use a script to write the .machines file on the fly. Examples at:
http://www.wien2k.at/reg_user/faq/
Am 8/6/21 um 8:12 AM schrieb venky ch:
Dear Prof. Blaha,
Thank you for your reply.
Yes, I have also
Dear Prof. Blaha,
Thank you for your reply.
Yes, I have also loaded the module intel in the job script.
Further, I would like to know that If there is no way to get the nodelist
from a HPC, then how one could write the .machines files to run the mpi
parallelization. Is there any way to have a
You mentioned that you loaded the module intel when compiling wien2k.
Did you also load this module when running the code ?
PS: Please read the UG about k-point and mpi parallelization.
Am 06.08.2021 um 06:50 schrieb venky ch:
Dear Prof. Marks,
Thanks for your reply. Before installing the
Dear Prof. Marks,
Thanks for your reply. Before installing the Wien2k, I have loaded the
module intel which drives me to the mpi path as defined in the
WIEN2k_OPTIONS. Further, these switches "current:OMP_SWITCH:-qopenmp &
current:OMP_SWITCHP:-qopenmp" are automatically selected.
I would like
Use of openmpi versus Intel mpi, Cray, mvapich etc is not a Wien2k
question. You need to ensure that you have a working mpi which you can
compile against. Did you read
http://www.serc.iisc.ac.in/message-passing-toolkit-cray/ and load the
relevant modules?
On Thu, Aug 5, 2021 at 2:46 PM venky ch
Dear Wien2k users,
I have successfully installed the Wien2k_21 version at the HPC cluster
(CrayXC40) of my institute (
http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/),.
While running the parallel calculations there, I noticed a "lapw0_mpi:
error" as given
Nobody can do more than guess without more information -- please see the
guide to posting. Some things:
a) What Wien2k version?
b) What RMT, RKMAX ?
c) Did you first converge with a standard functional then save?
d) What does "Check-mixing" yield?
On Wed, Jul 28, 2021 at 11:59 PM عبدالرزاق
Hi,
When run scf within TB-mBJ, I often encounter the following problem in
almost cycle 25 :
in cycle 27ETEST: .33503957 CTEST: .3759918
hup: Command not found.
LAPW0 END
LAPW0 END
SELECT - Error
SELECT - Error
SELECT - Error
SELECT - Error
> stop error
** Error in Parallel
There are two ways to answer your question:
a) Someone could work out what the answer is and tell you. However, why
should they?
b) Someone can point you towards some literature so you can work it out for
yourself. This way you will not just learn how to make one for NaYbO2, you
can do it in other
sir
Thanks for your prevuious replies.I have attached the struct file
used for non magnetic calculation with this mail.I hope i have done it
correctly.But while doing AFM calculation how can i alter this.We are
supposed to give two Atoms for oposite spins right?
Quoting Peter Blaha
As Peter said, your structure is certainly wrong. There is a method already
in Wien2k to help avoid this type of problem for oxides. After running "x
nn" or "setrmt" you do "grep Bond *.outputnn". This will give you the bond
valence sums (see https://en.wikipedia.org/wiki/Bond_valence_method),
No, your struct file is certainly not correct.
From the header I can see you want to do NaYbO2
So look into your struct file:
I see 4 atoms, but a stoichiometry of Na Yb4 O2 ???
Of course, also your RMTs are completely unphysical and the atoms are
much too close.
If one removes the
sir ,
I have attached the struct file with this mail.I have given in
rhombohedral coordinates but i was not sure about the Yb2 positions
Quoting "Abo; Gavin Sky" :
Search the mailing list archive [1] for the SELECT error with E-top
of -200 as maybe one of the past posts such as
Search the mailing list archive [1] for the SELECT error with E-top of -200 as
maybe one of the past posts such as [2] can help with resolving that.
In your email below, I can see you are using a R lattice but I'm not seeing the
case.struct file there that you would need for confirming if the
You have an issue with the linearization energy of the semi-core Yb state.
This may be due to a problem in your struct file (please provide it) or
your in1 file (please provide that).
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else
sir,
I am using wien2k 19.2.Using w2web i have given the input for
struct generation and initialisation was done by manually with
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1
and the error message in uplapw1.error file is as shown below
'SELECT' - no
Nobody can help you with only this information. There must be other
error messages, ...
Describe in detail how you run the calculations, WIEN2k-version, ...
Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,
when i run AFM calculation in WIEN2k_19.2 using my system i
get
You probably have a problem with the linearization energies, which may be
due to an earlier problem in lapw0 or with the Yb atom. You should look at
the error files (cat *.error), the daytime (cat *day*) and also the log
output if it was run as a job. Sometimes just running the steps
individually
sir ,
when i run AFM calculation in WIEN2k_19.2 using my system
i get an incomplete file for file.output1up and also this results an
error in scf calculation.Below is the incomplete file and i request
can any body help m to understand why its happening.
max number of
Dear WIEN2k users,
For those who are interested in calculations with the GLLB-SC potential,
note that there is an error in the 2021 version of the user's guide:
it is the file case.inm_vresp (and not case.inm_tau) that has to be created:
cp $WIENROOT/SRC_templates/template.inm_vresp
There should be no issues compiling and running older versions with oneapi.
There are probably issues with the latest gfortran (10 or later).
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
If it is happening only with the -10 volume change, then the solution could be
to just not use the -10 and use the smaller volume changes like -1, -2, -3,
etc. That is if those calculations are completing successfully.
I don't think it was reported to the mailing list but in one of my private
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