10.04.2017 15:41, Dr. K. C. Bhamu wrote:
I have notices this kind of error " 'l2main' - QTL-B.GT.15., Ghostbands,
check scf files"
But for NiO for which data was taken from one of Wien2k exercise.
In the attached struct file the distances between atoms are too large
(about twice). Mixed Angstr
Dear Wien2k users
I have notices this kind of error " 'l2main' - QTL-B.GT.15., Ghostbands,
check scf files" in few cases previously in the first scf cycle and could
have solved by playing with some parameters or adding "-in1new 10" in the
scf command.
But for NiO for which data was taken from one
Thank you so much dear Dr. Blaha and Dr. Jorissen for your useful comments.
Best wishes
From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Wednesday, August 27, 2014 12:11 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
About core-hole
e core-hole on oxygen. The method b)
> would be better in this case. Of course, for Ce-M edges obviously method a)
> should be much better.
>
> Hope this clarifies the unclear discussion on the mailing list.
>
> Peter Blaha
>
> ---
> Subject: Re
g list.
Peter Blaha
---
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users
Hi Kevin,
Are you sure you are correct for using "-1" in case.inm. I can
reproduce the example from the Wien2K course (MgO supercell) j
o:* "wien@zeus.theochem.tuwien.ac.at"
> *Sent:* Tuesday, August 26, 2014 4:21 AM
>
> *Subject:* Re: [Wien] QTL-B error for Zn K-edge ELNES
>
> You should use an "extra electron charge" of 1.0 in case.inm when
> removing a core electron, not -1.0 as you hav
n you explain it?
As you recommended, I use the super cell for Zn K ELNES.
From: McDermott Eamon John Gordon
To: "wien@zeus.theochem.tuwien.ac.at"
Sent: Tuesday, August 26, 2014 4:21 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
You shoul
; Thank you for your help
>
>
>
> __
> From: Kevin Jorissen
> To: A Mailing list for WIEN2k users
> Sent: Tuesday, August 26, 2014 1:20 AM
> Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
>
>
> In recent versions of WIEN such a large version of Q
: Tuesday, August 26, 2014 1:20 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
In recent versions of WIEN such a large version of QTL-B almost always
indicates an error in the input files. Case.struct is likely fine since the
ground-state calculation works fine. There may be a problem with
In recent versions of WIEN such a large version of QTL-B almost always
indicates an error in the input files. Case.struct is likely fine since
the ground-state calculation works fine. There may be a problem with the
core hole? Are you sure that case.struct, case.inc, and case.in2(c) match?
Che
Dear
wien2k users and developers
I
want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have
no problem. The scf run succesfully as well as ELNES.
for
core-hole, I set in the structure:
spacegroup=156
(P3m1)
Zn1
1/3 2/
Dear Users
I have found its solution from the mailing list, and up to now the
calculations are running error-less. Thank you
On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad wrote:
> Dear Wien2k Users
>
> I am trying to run mBJ for a ternary alloy. everything was right but every
> time QTL -B er
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
time QTL -B error appears. the error statement is
*[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
* LAPW0 END*
* LAPW0 END*
* LAPW1 END*
* LAPW1 END*
*L2main - QTL-B Error*
*
*
Please
)= -0.035 E(TOP)=0.410
APW+lo:E0_0007: E( 0)=0.3000 APW+lo
hope you can guide me further.Regards,M. Arshad Farhan
> Date: Wed, 4 Jul 2012 09:06:24 +0200
> From: Stefaan.Cottenier at UGent.be
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien]
E( 0)=0.3000
> APW+lo
>
> hope you can guide me further.
> Regards,
> M. Arshad Farhan
>
>
>
>
> > Date: Wed, 4 Jul 2012 09:06:24 +0200
> > From: Stefaan.Cottenier at UGent.be
> > To: wien at zeus.theochem.tuwien.ac.at
> >
)= -0.035 E(TOP)=0.410
APW+lo:E0_0007: E( 0)=0.3000 APW+lo
hope you can guide me further.Regards,M. Arshad Farhan
> Date: Wed, 4 Jul 2012 09:06:24 +0200
> From: Stefaan.Cottenier at UGent.be
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re:
Dear Wien Users and Developers,
i am encountered with QTL-B error. Althought UG has that covered in FAQ , there
is slight confusion i'm facingthe case.scf2 has
Energy to separate low and high energystates: -0.38613
:NOE : NUMBER OF ELECTRONS = 212.000
:FER : F E R M I - ENERGY(TETRA
Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry
is for a semicore state. There should be another line for atom 7 in your
case.in1 with L=2, and with a strongly negative linearization energy.
Change it to -3.2, and see whether the problem has gone.
Stefaan
On 4/07/201
Hi.
This error?maybe is related to?extra difference between Radius Muffin-tin
(RMT)?of atoms in structure file.
--- On Tue, 10/19/10, santu baidya wrote:
From: santu baidya
Subject: [Wien] QTL-B error,,,LAPW2 crashed
To: Wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, October 19, 2010, 3
Respected Sir,
I am using Wien2k package to do SpinOrbit calculation of a
double perovskite compound .I have spin polarised calculation.I have done
exactly same steps to do SO calculation as given in userguide. But at the
end LAPW2 is crashed. In error file it is showing the error--
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Pooja Rana
Sent: Saturday, December 26, 2009 1:59 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] QTL-B error
Respected sir,
during working on HfN,VN, i have faced a problem
Respected sir,
during working on HfN,VN, i have faced a problem LAPW2 QTL-B,ghost bands error,
i tired?of ?solving this.I have also tried the solution given in FAQ of WIEN2K,
but the problem remains as it is,plz give me solution.
?
Thanks in advance.
Pooja Rana
Research Scholar
Condensed Matte
Dear NN,
When running FeS2, the Bravais lattice is changed from #205(Pa3) to
#160(R3m). The SCF calculation immediately stops with the diagnosis
"L2main - QTL-B Error".
In answer to the diagnosis, FAQ index says "you have to manually change
the case.in1 file".
However, there is no FeS2.in1 file i
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