c.at; wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] L2main - QTL-B Error
Dear Dr. Kamlesh,
> I am using WIEN2k_19.1. I am running perovskite material of space group
> 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction
> 5% but I am getting the following error during runni
1-5569
e-mail: i.h...@aist.go.jp
差出人: Wien が Peeyush Kumar Kamlesh
の代理で送信
送信日時: 2022年6月29日 14:46
宛先: wien-requ...@zeus.theochem.tuwien.ac.at
; wien@zeus.theochem.tuwien.ac.at
件名: [Wien] L2main - QTL-B Error
Dear Users,
Greetings!
I am using WIEN2k_19.1. I a
My notes on that error are below. Feel free to correct or improve above
them.
Kind Regards,
Gavin
WIEN2k user
QTL-B Error Notes
-
Not always but a lot (99% ??) of the time QTL-B errors
Dear Users,
Greetings!
I am using WIEN2k_19.1. I am running perovskite material of space group
225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT
reduction 5% but I am getting the following error during running scf
calculations.
__
hup: Command not
t>,
wien-requ...@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.
ac.at>
Datum: 11. 2. 2017 12:41:31
Předmět: [Wien] L2main - QTL-B Error
"
hello wien2k users
i need your help
I am trying a spi
hello wien2k users i need your help I am trying a spin polarized calculation
for the Fe3Co/MgO/Fe3Co magnetic tunnel junction.
However, lapw2 showing in file.log , I am having difficulty with the
convergence. Any recommendations?
korichi khadija, [08.02.17 23:34]LAPW2 - FERMI; weighs
You are not showing the most important information at the bottom of the
scf2up/dn files, where it tells you for which atom and l-value the
qtlb-error occurs.
What I can see is:
You have a "5 eigenvalues below" message which is already an indication
that something has gone wrong.
And most
Dear Prof. Peter,
I was running a hexagonal structure. The parent structure was conversed
without any error.
Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit.
Again, it ran without any error.
At this point I wanted to see effect of "Ueff" on the band gap as you
In most cases where QL-B occurs, the case.struct file is wrong.
There are some cases (samll RMTs), where the default input can give
problems.
I have described how to analyse qtl-b errors several times in the
mailing list.
Just the message: qtl-b errors occur, please help; gives us no
Dear Wien2k User,
I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1,
and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave
the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed
the E parameter from 0.3 to 1.1 and also the RKmax value
list for WIEN2k users
Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k i
used the same steps like in the user guide :
( run[sp]_lapw , save_lapw case_nrel , initso_lapw
**] L2main - QTL-B Error with spin-orbit caluclation
** **
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k
i used the same steps like in the user guide :
( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then
run[sp]_lapw
] *On Behalf Of *sufyan
*Sent:* Friday, February 17, 2012 11:14 PM
*To:* A** **Mailing list** **for** **WIEN2k** **users
*Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation***
*
** **
Dears developers and users,
I did my calculation for my case peroveskite
users
Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k
i used the same steps like in the user guide :
?? ( run[sp]_lapw? , save_lapw case_nrel , initso_lapw and then
run
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k i
used the same steps like in the user guide :
( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then
run[sp]_lapw -so ) and it work very well.
when i want calculate for another RMT of
17, 2012 11:14 PM
*To:* A** **Mailing list** **for** **WIEN2k** **users
*Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation
** **
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k
i used the same steps like
Dear Professor Blaha
Thank you very much for your support. I could solve the problems by
optimizing RMT's and removing the P-s LO. Thanks again
Now I want to dope LiFePO4 and for this I have constructed a super
cell 2*2*2. But then my work station becomes so slow that I could not
start the
Dear Prof Blaha
I am very much thankful to you for your patience and help.
I changed the values in case.in1 but shows the same error. I also
tried to change the bigger energy values of LO but in vain.I also
tried to change the RMTS from 0 to 3% but unfortunately could not
correct it. Please have
Your spheres are so small, that a P-s LO is not necessary and causes the
problems.
for the P atom change case.in1:
0.304 0- change 4 to 3
10.30 0.000 CONT 1
1 -8.80 0.005 STOP 1
0 -0.79 0.010 CONT 1
00.30
Your case.scf2 shows:
QTL-B VALUE .EQ. ** in Band of energy -0.05857 ATOM=3
L= 0
You may have noticed that the energy (-0.05857) is very different from your
first
error message ( -6.11181).
The original case.in1 file for the 3rd atom lists:
0.304 0
Dear Users
I am using Wien2k for calculation of electronic structure of LiFePO4. When i
start the cycle it stops and gives the following error.
*L2main - QTL-B Error
129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w*
I have checked the Scf file and it shows the following error:
QTL-B VALUE
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