Which version of ifort (do ifort -version)? I know there is a bug with some
2017 and -assume buffered_io that effects the mixer. It might be connected,
or not.
Ifort can be buggy, but it is faster than gfortran with Intel CPUs. It is
good to keep more than one version so one can regress to check p
D. F.
From: Wien on behalf of Peter Blaha
Sent: Sunday, October 4, 2020 1:38 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LAPW1 error
How do you compile wien2k ?
ifort or gfortran ? Which version ?
Could it be that your compiler was upgraded an
lem/bug with your installed
Scalapack/LAPACK library?
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subje
Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
I have tried many times in new directories.
Better send the whole init package (without clm files), struct, all .in*
files, klist-kgen, and so forth (gzipped).
Best wishes
Lyudmila Dobysheva
---
ailing list.
>
>
> --
> *From:* Wien on behalf of
> Riyajul Islam
> *Sent:* Sunday, October 4, 2020 4:25 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] LAPW1 error
>
> I have tried many times in new directories. Most pr
: [Wien] LAPW1 error
I have tried many times in new directories. Most probably i have to install
scalapack/lapack and recompile wien2k again.
On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien,
mailto:fabien.t...@tuwien.ac.at>> wrote:
As I said, it works for me. Using your first struct file and exe
; Sent: Sunday, October 4, 2020 3:43 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
>
> It crashes during the 1st iteration. Error occurs in non-parallel
> calculation also. I'm using the 19.2 version of wien2k. I ran other
> structures
Scalapack/LAPACK
library?
From: Wien on behalf of Riyajul Islam
Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
It crashes during the 1st iteration. Error occurs in non-parallel calculation
also. I'm using the 19.2 version of w
ber 4, 2020 2:58 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
> Calculations details
> spin-polarized
> PBE functional
> RKmax= changed from 5-9
> After initialization, I tried running the command runsp_lapw -p -ec 0.0001
> -cc 0.0001 -NI
&g
Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
Calculations details
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc
0.0001 -NI
I tried with another bct
and that you executed, etc.
> Besides, are you sure that your structure is correct? It corresponds to
> Fe2Ni, which seems very odd.
>
>
> From: Wien on behalf of Riyajul
> Islam
> Sent: Sunday, October 4, 2020 10:26 AM
> To: A Mailing list for WIEN2k users
> Subject:
to Fe2Ni,
which seems very odd.
From: Wien on behalf of Riyajul Islam
Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting the
error
** Error in
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting
the error
** Error in Parallel LAPW1
** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
** check ERROR FILES!
Cholesky INFO = 262
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Here I have attached
uwien.ac.at
*Gesendet:* Freitag, 22. September 2017 21:34:13
*An:* A Mailing list for WIEN2k users
*Betreff:* Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.30 6 0" --> "0.30 7 0&quo
number, E-param for RLO
3 -4.56 0.0001 STOP atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
Von: Wien im Auftrag von
t...@theochem.tuwien.ac.at
Gesendet: Freitag, 22. September 2017 21:34:13
An: A Mailing list for WIEN2k
Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.306 0" --> "0.307 0"
FT
On Friday 2017-09-22 18:20, MD wrote:
Date: Fri, 22 Sep 2017 18:20:37
From: MD
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.a
Dear Wien2k users,
I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states
using Wien2k v 17.1. LDA as exchange-correlation potential was selected.
The system is spin-polarized and you need spin-orbit and the Hubbard U
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie c
Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the
value of c.Thank you very much for your cooperation.With best regardsMohammed
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listi
Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:
Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers of LAO
On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
I have checked out the lapw1.error , I found the following:
'SELECT' - no energy limits found
I'm abroad and cannot display your struct file correctly, nor can I test
it at the moment.
However, I saw that all RMT=2.0 which is for sure not correct.
Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:
Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers
Correction: attached file contains 2.5 layers of STO instead of 2 layers and
1.5 layers of LAO
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same
error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I
have saved the struct file and I ha
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same
error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I
have saved the struct file and I have also
set automatically RMT and continue editing
The initialization was Ok.Thank you very much for
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same
error.Attached is my struct file with two layers for STO and 1.5 layer for LAO.
I have saved the file and I have
set automatically RMT and continue editing
The initialization was Ok.
_
You made some error. It cannot be correct that one finds E-bottom for
atom 7 at -8 Ry, but no E-top.
a) Your struct file is wrong ? RMT om ???
b) initialization did not work. copy struct file in new directory and
start again.
Other wise we need more details (case.struct)
Am 03.02.2015 um 17
Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my
interface without any problem.The initialization was done successfuly.When I
start running the scf I got the following: LAPW0 END
SELECT - Error
> stop error
--
Dear Prof Blaha,
I am running an anti-ferromagnetic calculation for Chromium.When I run
the SCF calculation via w2web ,its running fine.But when i try to run it
through script(.sh) file,it is showing LAPW1 error.As I am a new user,I
can't solve this problem.Please help me in solving this problem
Dear all,
I am trying to perform a simple calculation using the attached struct
file, but unfortunately I am getting an error message I do not
understand. Could you please help me? (I am not sure whether there is
some problem with the code, setting of my calculation, or the
installation of the cod
Dear wien2k users and developers I have encountered several error message with
wien2k11 using Intel Fortran composer 2011.
Calculation of scf of TiC gives the following message
LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutine
Dear WIEN2k users,
I have successfully compiled the WIEN2k coed in parallel machine; but at
the time of running the code, I am getting an error message which is given
below:
LAPW0 END
LAPW0 END
LAPW0 END
LAPW0 END
bashtime2csh.pl_lapw: Command not found.
bashtime2csh.pl_lapw: Command not fou
Check it out in $WIENROOT. It is present there.
Most likely, on your remote computer you do not have access (PATH) to the
wien-root directory
or your $PATH variable is not set (ssh-daemon options)
Sometimes you can create in your .ssh directory a file called: config
and put:
SendEnv *
into it
Dear users,
I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I
run scf with k point set to 100, it runs smoothly. But when I increase the
number of k point to 1000 or 1, it stops and shows error:
LAPW0 END
SELECT - Error
> stop error
In *lapw1.error* file
?'SEL
Thank you Blaha. I will contact the computer center to increase the disk
space and let you know.
regards,
santhy jaiker
Peter Blaha wrote: Running out of disk space
Check with:
df
Santhy Jaiker schrieb:
> Dear Blaha,
> thanks for your reply.
>
> - Did calcultion with new version
Running out of disk space
Check with:
df
Santhy Jaiker schrieb:
> Dear Blaha,
> thanks for your reply.
>
> - Did calcultion with new version WIEN2k_8.2 only
> - The content of lapw1.error
> "Error in LAPW1"
> - If i simply continue withanother run_lapw, it gives same error in the
>
Dear Blaha,
thanks for your reply.
- Did calcultion with new version WIEN2k_8.2 only
- The content of lapw1.error
"Error in LAPW1"
- If i simply continue withanother run_lapw, it gives same error in the first
interation itself
- In case.output1, after few iteration it simply stopped.
-
Dear Blaha,
thanks for your reply.
- Did calcultion with new version WIEN2k_8.2 only
- The content of lapw1.error
"Error in LAPW1"
- If i simply continue withanother run_lapw, it gives same error in the first
interation itself
- In case.output1, after few iteration it simply stops. And
Looks as if you are using some old WIEN2k version with some problem
in force-convergence dedection.(atest: Subscript out of range.)
Anyway, this has nothing to do with lapw1 and a possible error there.
What is the content of lapw1.error ?
What happens, if you simply continue with another run_lapw
Dear Blaha,
I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due
to error.
I copied the from 14 to 17th iteration. This time additionaly it shows that
atest:subscription out of range form 15th iteration.
in cycle 14ETEST: .4500 CTEST: .0008515
LAPW
Thanks for the suggestion. I will reduce RKmax.
But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti
RKmax EnergyEFG001EFG002EFG003FGL002FGL002
FGL003
7.0-27194.945453-2.38074-1.69842-0.229123.2486.496
4.36
Your attached output1 file is NOT complete !!
It crashed for the 223th k-point.
Decrease RKmax.
Dear Marks,
Thanks for your reply. I applied your suggestion. If i run "x lapw1", without
any error it gives case.output1 file. For scf, it gives error in lapw1. i
attached case.output1
fil
Dear user,
SCF stops at lapw1 of the first or second cycle for larger jobs, but it always
runs well for small jobs. I am running a calculation for a unitcell having 12
atoms.
Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9 k.point=5000
...
You need to do some more investigation before anyone can help you.
1) Look at the relevant case.output1 file. Does it contain more
information as to what the error was? Where does it stop?
2) Look at the standard output. One way to do this is to run "x lapw1"
at the terminal and see what it says. (
Dear Wien2k users,
My calculation stopped because of lapw1 error. When i checked the dayfile, i
shows that lapw1.def failed.
I checked wien2k mailling list, about this kind of error. Blaha answered that
Make sure that you have set unlimited stackspace.
Make sure that you have set OMP_NUM_THRE
Dear Friends,
We have compiled our wien2k v7.03 by ifort 10 & MkL 9 . I had no
problem while executing scf completely but now for band strructure I can not
run x lapw1 -band. The error that halts my lapw1 can be seen as follows:
Cholesky INFO = 8163
'SECLR4' - POTRF (Scalapack/LAP
Hello Wien2k User.
I have found solution to my problem. I installed mkl 9.0.
Thx for Peter Blaha for tip.
D.Vingurt
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> Dima Vingurt schrieb:
> > I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with
> > Intel motherboard with
> > operating system openSuse 10.3 x86-64, Intel Fortran compiler
> > (ifort)10.1.008 and Intel math Kernel lib 10.0.1.014
> > I am finished compiling without errors, bu
It seems several people have problems with the new ifort 10.1 and/or mkl
10.0 (I don't have these versions yet). There where previous reports on
the mailing list. Please check.
There's also some chance that your problems are related to your C-compiler !
Dima Vingurt schrieb:
> Dear Wein2k User
Dear Wein2k Users:
I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with
Intel motherboard with
operating system openSuse 10.3 x86-64, Intel Fortran compiler
(ifort)10.1.008 and Intel math Kernel lib 10.0.1.014.
I am finished compiling without errors, but when I started to run
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