e anything wrong?
With regards
- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
主题: Re: [Wien] error in lapw1
It is missing the spherical potential, case.vsp
Why ?? We don't know what you have done before.
Did you run the scf cycle before ?
uot;Peter Blaha"
收件人: "wien"
发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
主题: Re: [Wien] error in lapw1
It is missing the spherical potential, case.vsp
Why ?? We don't know what you have done before.
Did you run the scf cycle before ??
Is this a spin-polarized calculation ? Then
It is missing the spherical potential, case.vsp
Why ?? We don't know what you have done before.
Did you run the scf cycle before ??
Is this a spin-polarized calculation ? Then you need to add -up or -dn
switches.
PS: x lapw1 -hdoes not harm. All our scripts have a -h (help)
switch
Dear all,
there is a error when i do lapw1.
it said:
'INILPW' - can't open unit: 18
'INILPW' -filename: 001relaxed.vsp
In case.in1(c), the lapw1 program expects to read a line similar to:
K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband
With regards to the "Invalid k-point file on unit 0" error below, the
important part is:
K-VECTORS FROM UNIT:4
The "K-VECTORS FROM UNIT:" must be there wit
07.03.2020 15:22, Lyudmila Dobysheva wrote:
So, look at the file in5, send it whole, send also the machines file.
in1, of course. Sorry.
--
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br
07.03.2020 14:30, pboulet пишет:
I have the following
error message in the lapw1.error files:
'INILPW' - Invalid k-point file on unit 0
I have set few k-points for these calculations: 25 (div: 10 10 1) and
10 (div: 8 8 1), respectively. The cells are tetragonal, with very
large c compa
Dear all,
I am performing SCF calculations on rather big compounds and for two of them,
containing 27 and 52 inequivalent atoms, I have the following error message in
the lapw1.error files:
'INILPW' - Invalid k-point file on unit 0
I am using Wien2k 18.1.
I have set few k-points for these ca
The struct file you attached does not even pass the initialization. You
cannot do calculations with this struct file.
sgroup needs to regroup the equivalent atoms and you MUST accept this.
After taking the struct file from sgroup at least the first 8 iteration
ran without problems.
Please no
1) Did you use the P4/m cell it reduces to?
2) Volume relaxation is silly for a nanotube. The only parameter that can
be varied is the c-axis.
3) As said before, changing the in1 file seemed to help for lapw1, but was
the source of the lapw2 problem.
4) Did you ever look at the structure? Almost ce
Dear Peter Blaha and Laurence Marks
thank you so much for your help.
(1) I structed my structure in this way: by using of lattice
parameter of Ti2C layer the diameter of nanotube was be determined. C
and Ti atoms were located on their site by the polar coordinates. the
atoms located on coaxial c
As already mentione by L.Marks, you cannot remove the semicore 3s line
for a Ti atom. The "band ranges too large" error is a follow up error
due to this change.
We need more exact information. What means "frequently" ???
Does the error occur already in the first cycle (after init_lapw) or
aft
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
pa
Tran
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
Dear Prof. Blaha and Wien2k users,
I am doing MBJ calculations for graphene-like structurs
i counter with error in cycle 12 like:
error in LAPW1
Cholesky INFO =1
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
could you help me for solving this problem?
best,
Shahram
--
*$h@hr@m <$h@h
Refer to the previous post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08969.html
On 5/31/2018 11:51 AM, Luc Fruchter wrote:
Hi,
While running a case, I have noticed that the lapw1/2.error file is
not empty, and contains 'Error in lapw1/2'.
However, this does NOT stop t
Hi,
While running a case, I have noticed that the lapw1/2.error file is not
empty, and contains 'Error in lapw1/2'.
However, this does NOT stop the case.
Could this be related to the parallel mode that I use ?
Indeed, I have noticed that this did not happen in the preceding similar
case tha
Dear all,
I am facing an error while running calculation just after LAPW0 . I tried
to solve the error but couldn't do it. Any help would be highly appreciated
. The error message is as follows.
** LAPW1 crashed!
1.644u 8.634s 12:10.23 1.4% 0+0k 16072+352io 66pf+0w
error: command /opt/apps
26.04.2016 04:32, Gavin Abo wrote:
I also saw no errors during the scf cycles (33 iterations) with your
Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or
improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed
the error that you are getting in version 13.1.
I h
As it says, the problem is that it cannot open the TiC.vector file in
the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem
might with how you defined SCRATCH, probably you should set it to use
the current case directory
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.a
As a reminder, lattice constants in the case.struct file are always in
bohr. The "unit=ang' is only used by w2web, which is a flag that tells
the program if the value should be converted or not for display in
StructGen.
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.ht
Yeah, it's wired since I set 4.328 ang in the struct file and save it as
following:
[image: Inline image 2]
Why it turns out to be 8.178 ang in the final struct file?
F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.00 90.00 90.00
It seems that you have units set to Angstroms (unit=ang), but the
actual values are in Bohr (8.178738 Ang would be too much).
Oleg
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang wrote:
> Dear Professor and all users,
>
> I just installed the WIEN2K package and everything seems fine when I trie
Dear Professor and all users,
I just installed the WIEN2K package and everything seems fine when I tried
to run the example TiC through w2web except the error in lapw1 like
following:
start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
cycle 1 (Tue Aug 19 20:45:48 CD
Dear wien users
I am doing spin polarized electronic calculations
of GdCd compound.
After structure generation when i am running SCF cycle then i got the
following error
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=
0
'SELECT' - E-bottom1.0948
i run scf without error but in lapw1-band
I receive this message error.
Cholesky Info = 5277
Seclr4 -PORTF(Scalapack/lapack) failed.
please help me.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/
dear users,
please help me to solve the error in the lapw1 file, it reads as
Error in LAPW1
'SELECT' - no energy limits found for L= 1
'SELECT' - E-bottom -200.0 E-top -200.0
hw can i solve it
thanks in advance
Ajay
There might be several possible causes. Try searching the mailing list
archive by entering keywords in the search boxes at:
http://www.wien2k.at/reg_user/mailing_list/
or you need to provide more information.
For example, one possible cause is described at:
http://zeus.theochem.tuwien.ac.at/p
Dear
WIEN2k users and developers, I tried to calculate ZrO2 in my newly installed
wien2k 11.
I might have missed something which is not known to me. Which results in the
following error message:
?Calculating ZrO2 in /home/james/ZrO2
on localhost.localdomain with PID 8865
using WIEN2k_11.1 (Relea
Hi,
I am a new user of Wien2k. I am trying to run some calculations in wien2k
11.1 but I got following error message in LAPW1 in the first cycle.
'INILPW' - can't open unit:
10
'INILPW' -filename:
/test.vectorup
'INILPW' - status: unknown form:
unformatted
'LAPW1' - INIL
You defined the SCRATCH variable in a wrong way. It should be "./", not just
"/"
correct it in your .bashrc file and logout/login again (kill w2web and restart
it again).
Am 31.05.2012 14:31, schrieb Reza Mahani:
>
> Hi,
>
> I am a new user of Wien2k. I am trying to run some calculations in w
>
> Ragards
>
> Masood
>
>
>
>
> >
> > From: "tran at theochem.tuwien.ac.at"
> >To: A Mailing list for WIEN2k users
> >Sent: Thursday, May 10, 2012 9:52 PM
> >Subject: Re: [Wien] Error in Lapw1 using m
ac.at"
>To: A Mailing list for WIEN2k users
>Sent: Thursday, May 10, 2012 9:52 PM
>Subject: Re: [Wien] Error in Lapw1 using mBJ
>
>When does it occur? Directly at the 1st iteration or later?
>
>On Thu, 10 May 2012, Masood Yousaf wrote:
>
>> Dear Users
>>
When does it occur? Directly at the 1st iteration or later?
On Thu, 10 May 2012, Masood Yousaf wrote:
> Dear Users
>
> I am having problem in executing a file with mBJ. Fallowing error comes in
> Lapw1. Kindly guide me how to correct this error
>
> Error in LAPW1
> ?'SELECT' - no energy limit
Dear Users
I am having problem in executing a file with mBJ. Fallowing error comes in
Lapw1. Kindly guide me how to correct this error
Error in LAPW1
?'SELECT' - no energy limits found for L= 0???
?'SELECT' - E-bottom -200.0?? E-top -200.0???
Thank you a
Dear and Respected Wien2k Users
I am using mBJ-GGA for my material . Kindly look at the error in Lapw1 and help
me out .Thank you all
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
lapw1 (01:54:19) 19.810u 0.391s 0:20.3
Dear
Thanks for the help, really worked and I'm running.
>
>> It says exactly what the problem is -- it was not able to open the
>> file ./mnfe3.vectorup . Why -- less obvious. Perhaps you have rights
>> to the directory/file, you have overrun your space allocation, hard to
>> say exactly.
>
>>>
> It says exactly what the problem is -- it was not able to open the
> file ./mnfe3.vectorup . Why -- less obvious. Perhaps you have rights
> to the directory/file, you have overrun your space allocation, hard to
> say exactly.
>> 'INILPW' - can't open unit: 10
>> 'INILPW' -filename:
Dear users
I'm with sequinte error: Could someone help me
Error in LAPW1
'INILPW' - can't open unit: 10
'INILPW' -filename: /mnfe3.vectorup
'INILPW' - status: unknown form: unformatted
'LAPW1' - INILPW aborted unsuccessfully.
when you run the following structure.
Mn3Fe
It says exactly what the problem is -- it was not able to open the
file ./mnfe3.vectorup . Why -- less obvious. Perhaps you have rights
to the directory/file, you have overrun your space allocation, hard to
say exactly.
2012/3/26 Ant?nio Vanbderlei dos Santos :
>
> Dear users
> ?I'm with sequinte
Dear Prof. Peter Blaha and Wien2k Users,
I was trying to compile WIEN2k_11 version in HPC redhat-5.6
with intel fortran compiler (composer_xe_2011_sp1.6.233) and with open
mpi-1.4.3 version. I could able to compile with out any error. Now I
am submitting trial job through the script. Fo
Respected Sir,
I am trying to do calculations for tetragonal system with a slight deformation
but i am not understanding
Sir plz see the attached input and correct me.
Thanking you.
Ajay S. Verma
-- next part --
An HTML attachmen
Thank's,
> does lapw0 -p work (with an appropriate .machines file)
Yes, lapw0 works (it does not crash). So fftw is not the problem.
I try to recompile scalapack & blacs.
Ok, did this and ran all the scalapack tests (scalapack-1.8.0) -> all PASSED
Now making some progress :
With exactly same inpu
Dear Wien2K developers,
I managed to get in file uplapw1.error
---begin file
** Error in Parallel LAPW1
** LAPW1 STOPPED at Tue Jan 4 09:50:31 EET 2011
** check ERROR FILES!
Error in LAPW1
'Unknow' - SIGSEGV, contact developers
---end file
and in gra111.scf1up_1
---begin file
lapw0_mpi does some simple mpi beyond fftw, so if this works this
implies that your mpi is OK. lapw0_mpi does not use scalapack routines
at all.
Ghostbands indicate something different probably unrelated to what you
had before (although who knows). I would redo dstart and maybe
reinitialize, it ma
Unfortunately tracking down problems with mpi is not very easy. I suggest
that you check some of the tests that come with you mpi installation to
verify that they work, and there may be some standard tests in scalapck as
well. It is most likely that there is something wrong in libraries, how mpi
is
Respected sir
I am trying to run case of Tic(as given in the usaual manual WIEN2k 10.1).
during optimisation run I am getting the the following error
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
Respected sir
I am trying to run the example of TiC as per the manual in wien2k 10.1.
When I try to optimize the structure i am getting the following error
Error in LAPW1
'SELECT' - no energy limits found for L=
0
'SELECT' - E-bottom -200.0 E-top
-200.0
kindly help me
Regards and
Dear Users,
I read userguide and plot my band structure according to that.
The process is
after a successful scf
making case.klist_band
x lapw1 -band
x lapw2 -qtl -band
editing case.insp
x spaghetti
plot ...
my questions:
1- I saw case.energy but I want to know from which file
Dear Users,
I encountered with the following error before in lapw1 at cycle 3, I used
the following procedure as prof. Blaha answered there was everything ok, but
know in another run I have the same error at cycle 11 ,linearization is at
the first cycle, then what should I do now?
Prof. answered
Probably due to the-in1new 3 switch
Continue with -in1orig; but try to identify the problem by inspecting
case.in1 (probably the energies of a LO and APW for the same l are too close).
This error can also occur, when your struct file is "wrong" (specifying 2 atoms
at the same position, w
Dear users,
I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after
4 cycle it stops because of the followed error at lapw1:
Cholesky INFO =12935
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Would you please help me?
Is there anything wrong with the method of diagonalizatio
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