Dear Łukasz,
every second column is a small component of relativistic wave function.
You should multiply it by alpha=1/137 in case of relativistic
calculations, otherwise you should neglect it. For reference, you can
look into eg. l2main.F, where eg. overlaps are calculated as:
Dear Prof. Blaha,
I looked the case.radwf file. For my test case of bulk-fcc-Al it
consists to following header:
1 781 0.000100 0.0129828604 2.50
Here "1" seems to indicate the atom number from the case.struct (there
is only one inequivalent for fcc Al) and "781"
It was mentioned several times on the mailing list that
x lapw2 -alm
prints the radial functions into a file (just once) as well as all
Alm,Blm,... for each k-point and band-index.
For further details search the mailing list.
For the interstitial matrix elements you can get them by the
Dear Prof. Blaha,
Thank you for your comments.
Are the functions u and u-dot provided in some output file? Manual
mentions different types of u and u-dot for the cases of Psi^LO and
Psi^lo. Manual also mentions that u and u-dot are obtained by numerical
integration of radial Schrodinger
Well, I'm not sure I do understand all your problems, but a few comments:
a) XMCD is implemented in optics !
b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case A_lm (or for semicore a C_lm) will dominate and you can probably
neglect the B_lm and the corresponding
-juelich.de/
Original Message
Subject: Re: [Wien] QTL quantization axis for Y_lm orbitals
Date: 2023-01-17 20:02
From: gutow...@agh.edu.pl
To: A Mailing list for WIEN2k users
Reply-To: A Mailing list for WIEN2k users
Dear Lukasz,
the reason is that the (radial part
I guess I know what happens:
In WIEN2k_23 when you execute x qtl
we run firstx lapw2 -fermi -qtl (-so) before actually the qtl
program is executed, because we want to make sure that the qtl program
uses consistent *scf2 and *weight files (for instance when you changed
to a denser
Dear All,
When running "x qtl" I am getting an error message printed in Wien 23.1
edition, see below. I tested this in couple of different test cases,
with and without FM and SOC, always the same error.
It seems this error message does not affect anything. The case.qtl file
is created, and
I tried x lapw2 -alm (instead of x lapw2 -band -qtl). For me this works
if I set TEMP in case.in2 (with TETRA and GAUSS I am getting an error
when running x lapw2 -alm, but it might be some problem with my WIEN2k
Obviously, when you do not have a k-mesh on a tetrahedral mesh, you must
also
e they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your example with (1. 0. 0.) it means that what is plotted in
the
A and B are complex numbers, can we output them before they
are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your exampl
. the orbital character of the bands. But in
general A and B are complex numbers, can we output them before they
are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeu
g. get the
"fat bands", i.e. the orbital character of the bands. But in general A
and B are complex numbers, can we output them before they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
|A|^2 and |B|^2, and we can plot these to e.g. get the
"fat bands", i.e. the orbital character of the bands. But in general A
and B are complex numbers, can we output them before they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL q
eter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the
crystallographic
Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the crystallographic
x-axis (I guess it interchanges px and pz). I'm not sure if such a
rotation would ever be necessary.
In your input file you have (1. 1. 1.), which
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that
: [Wien] qtl-cfp
You still do not distinguish between single particle orbital angular momentum l
(lower case) and many particle orbital angular momentum L (upper case).
You have to understand first the difference.
I suggest that you read and understand the textbook "The Theory of Atomic
Stru
21:29
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl-cfp
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f
orbital of Gd ions in this compound. I consider
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f
orbital of Gd ions in this compound. I considered spin-polarization and
spin-orbit coupling and executed my calculation using
Dear Phillipe,
I had recently very similar issues and following hint from Pavel Ondračka
helped me:
“Looks like a bug. I see something similar on the mailing list. Please
apply all patches from github.com/gsabo/WIEN2k-Patches from the 21.1
directory and let me know if that helps.”
Maybe it will
Please look into qtl.def in your folder
What does it say for unit 10 ? In particular is there an "OLD" or
"UNKNOWN" tag ? (It should be unknown).
Regards
Am 15.12.2021 um 16:05 schrieb Philippe JONNARD:
Hello,
I am running WIEN version 21.1 on a machine of type server Intel
x86_64
Hello,
I am running WIEN version 21.1 on a machine of type server Intel x86_64
with operating system SUSE Linux Enterprise Server 12 SP3, fortran
compiler Intel 18.2 and math libraries Intel MKL 18.2. I am using w2web
to perform my calculations.
I am trying to calculte EELS spectra. I start
_
> > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> reyhaneh ebrahimi [reyhanehebrahim...@gmail.com]
> > Gesendet: Freitag, 26. November 2021 23:51
> > An: A Mailing list for WIEN2k users
> > Betreff: [Wien] qtl
> >
> >
nehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the contribution of f5/2 and f7/2 in the 4
.ac.at] im Auftrag von reyhaneh
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd
ions in this compound. I considered spin-polarization and spin-orbit
coupling in my calculation and executed my calculation
can try please let me know.
Best regards
Christian
*Fra:* Wien på vegne af Gavin
Abo
*Sendt:* 21. oktober 2020 07:02:01
*Til:* wien@zeus.theochem.tuwien.ac.at
*Emne:* Re: [Wien] qtl: error reading parallel vectors
I'm not sure about the physics of the following WIEN
ything else I can
> try please let me know.
>
> Best regards
> Christian
>
>
> --
> *Fra:* Wien på vegne af Gavin
> Abo
> *Sendt:* 21. oktober 2020 07:02:01
> *Til:* wien@zeus.theochem.tuwien.ac.at
> *Emne:* Re: [Wien] qtl: error
know.
Best regards
Christian
Fra: Wien på vegne af Gavin Abo
Sendt: 21. oktober 2020 07:02:01
Til: wien@zeus.theochem.tuwien.ac.at
Emne: Re: [Wien] qtl: error reading parallel vectors
I'm not sure about the physics of the following WIEN2k 19.2 parallel
calculation (w
Regarding [1], I did expect that you would have to submit the commands
within your job script via the SLURM workload manager on your system
with something like [5,6]
sbatch my_job_script.job
or by whatever method you have to use on your system. Where, the
commands at [7] are in
I'm not sure about the physics of the following WIEN2k 19.2 parallel
calculation (with all patches at [1] applied), but mechanically the "x
qtl -p -telnes" seems to have run without error.
I typically have SCRATCH in my .bashrc set to "./" but used another
location
Greetings
I am trying to run qtl in order to calculate the partial charge densities for
the telnes3 program. The following fails, generating the error in the subject
line:
run_lapw -p
x qtl -p -telnes
Meanwhile, the following works:
run_lapw -p
x lapw2 -p -qtl
> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?
because x lapw2 calculates only occupied states, while x lapw2
-qtl also includes all unoccupied states in you energy window.
The first :WAR is probably negligible. You don't show us your in1 nor
the relevant part of the
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?
because x lapw2 calculates only occupied states, while x lapw2
-qtl also includes all unoccupied states in you energy window.
The first :WAR is probably negligible. You don't show us your in1 nor
the relevant part of the
Dear WIEN2k users,
My Question:
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?
Description:
I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
```
:WARN : QTL-B value eq. 2.82 in Band of energy 0.64306
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
Dear Peter Blaha and all:
I want to calculate the charge of the orbital, after the spin polarized
calculation, I can get the number of charge in scf.
grep :QTL case.scf , the result is:
up:
s p d fPx
PyPz
: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons paul-f...@aist.go.jp
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Hi Kevin,
Are you sure you are correct for using -1 in case.inm. I can
reproduce the example from the Wien2K course
this clarifies the unclear discussion on the mailing list.
Peter Blaha
---
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
From: Paul Fons paul-f...@aist.go.jp
Date: 08/27/2014 06:37 AM
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Hi
: [Wien] QTL-B error for Zn K-edge ELNES
About core-hole calculations for XSPEC or TELNES:
1) You need to make a sizable supercell !!! Maybe start with 16
atoms/cell, but 64 or more are even better. It is WRONG to make a
core-hole calculation with just 2 Zn atoms/cell. Why: Consider reality:
You
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?
for WIEN2k users wien@zeus.theochem.tuwien.ac.at
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 QTL-B almost always
indicates an error in the input files. Case.struct is likely fine since the
ground
@zeus.theochem.tuwien.ac.at 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 have. Currently you are
effectively removing two
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
Dear wien2k users,
I am doing calculations (v13.1) of band structure characters with SOC for
MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band
split due to spin-orbit coupling has very tiny fat balls for all the atoms
and orbitals. What would be (physical) reason for loosing
Dear Martin,
It seems that two bands are degenerated in that region(x~1.05) ,
so that they share half of the weight as following:
1
===.5 X 2
0
Best,
Kyoo
2014-06-04 5:06 GMT+09:00 Martin Gmitra martin.gmi...@gmail.com:
Dear wien2k users,
I am doing
Thanks for the suggestion and sorry for my late reply. I did some testing
and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
converge. The history:
Ba RMT: 2.6
QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1
Ba RMT: 2.5
QTL-B VALUE .EQ. 80.66238
Reducing the greed (what you called mixing parameter) is normally not
appropriate.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has
Dear Ladies and Gentlemen,
I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I
a) Please, do NOT fiddle around with the sphere sizes (with one
exeption, see below).
b) use setrmt and use the recommended spheres, except for Ba. Reduce
the Ba sphere to 2.2 or even 2.0.
c) A message like that is NOT a problem (at least not in general).
:E0_0003: E( 0)= -0.7300
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
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 sajja...@gmail.comwrote:
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
Dear Prof.Blaha: Thank you very much for your kind help.
Always modify the energy parameters of the atom and l, where qtl-bs occur.
I understand. Thank you. (The purpose of my strange procedure was to check
it by changing atom2,l=0's energy parameter 2.5-4Ry..)
And small values like 2.x
Dear Prof.Blaha: Thank you very much for your kind answer to my question
about details.
I must say, about most interested energy range(for me) 0-2Ry from Fermi
level, I could get rid of ghost band by your first advise. But I want to
get rid of as higher range as possible... So please let me
Getting rid of those qtl-B is an iterative process. However, I do not
understand some of your
reactions:
After getting rid of atom2 l=1 ghost band, I got atom1 l=1 ghost band .After
getting rid of atom1 l=1 ghost band, I got atom2 l=0 ghost band. After
getting rid of atom2
l=0 ghost band,
Dear Peter Blaha and Lyudmila Dobysheva:
Thank you very much for your kind answers! I'm interested in XAS
calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry)
above Fermi energy as much as I can.
So I changed energy parameters of Atom2's L=0 to -1.46 and 1.3, as
Prof.Blaha's
So it seems you could get rid of the ghostband of l=0 character, but a new one
appeared
with l=1 character.
You correctly added a l=1 lo in case.in1, but you have to adapt its energy. A
first
guess would be to increase it from 1.3 Ry to 2.5 Ry (near the energy, where
your ghostband
appears).
Dear WIEN2k-users,
I'm a beginner of ab-initio calculation.
I calculated MgO's DOS by WIEN2k_11.1, and DOS's graph looks well for me,
but I wonder whether my calculation works well.
Because I found message as below in scf2 file (below).
--
QTL-B VALUE .EQ. 84.31874 in Band of
Hi,
Yes, you have got a ghostband at 2.1 Ry, which is way above the occupied
states.
Therefore you did not get any warnings during scf (only occupied states are
needed)
and the scf cycle is fine.
Only the DOS at energies above 2 Ry will be affected and may be wrong (not very
accurate).
You
13.03.2013 07:00, Sanae Fujita writes:
I'm a beginner of ab-initio calculation.
This is a nice example for many other beginners how to work with a
problem: excellent preliminary study of the problem, beautiful
description and precise question allow to give a quick answer.
Small addition to
)= -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] QTL-B Error
09:06:24 +0200
From: Stefaan.Cottenier at UGent.be
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] QTL-B Error
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
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
)= -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] QTL-B Error
Dear Florent,
Yes, your fix seems logical. Previously also in a triclinic case it would run
into
the monoclinic-gamma section.
Thanks.
Am 16.06.2012 13:10, schrieb Florent Boucher:
Dear Peter
I had to modified a little the angle.f in SRC_qtl to have it working
correctly for triclinic
Dear Peter
I had to modified a little the angle.f in SRC_qtl to have it working correctly
for triclinic cases.
It seems to work now for oriented PDOS (the only thing I have tested).
Best regards
Florent
--
-
| Florent
I've made some changes in the qtl code and now it should work also in
parallel AND telnes mode.
Two files are attached, which should replace the original files in SRC_qtl,
then recompile (make) andcp qtl ..
Am 01.12.2011 10:55, schrieb Ovidiu Cretu:
Dear all,
I don't know how to link
Sorry, I forgot to answer this as I havn`t solved it yet:
Yes, this is really a bug in theqtl program. It occurs only in parallel
calculations
including the -telnes switch (no problems without this switch), which may
explain that
nobody else detected it yet.
It needs some source code
Dear all,
I don't know how to link this to the initial question, so I hope you see it.
I have run the same calculations (same system, conditions, machine) in
non-parallel mode and it works well. The relevant files in the folder are now
the following:
_
ls -l *.weigh*
Dear all,
I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit),
fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7.
The question concerns QTL, which I run in order to calculate some EELS spectra
for a larger structure. The calculation is done, for both the SCF
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 santubaidya2009 at gmail.com wrote:
From: santu baidya santubaidya2...@gmail.com
Subject: [Wien] QTL-B error,,,LAPW2 crashed
To: Wien
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--
Dear wien2k users,
I performed calculations in PbTe system using a lattice parameter of 6.464 A,
LAPW sphere radii of 2.9, RKmax of 9.0. I used a 48*48*48 reciprocal space
mesh. Additional local orbitals were used for the Pb d states, which were
include as a semi core states as well as the Te s
I have a question about the qtl output files with spin-orbit interaction. I
produced the case.qtlup files with the following sequence of calculations:
lapw1 -band -up -orb
lapw1 -band -dn -orb
lapwso -up -orb
lapw2 -band -qtl -up -so
This sequence is wrong !!!
The LDA+U orbital
Dear Wien2k Users,
The following error came while calculating DOS for our case
forrtl: severe (24): end-of-file during read, unit 60, file
/home/WIEN2k/case1/Mn.cf10
Image PCRoutineLineSource
qtl085FEC03 Unknown Unknown
_
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
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 in
Dear Peter,
thank you for the help on the f-7/2 projections. I was able to
get the f-7/2 projection of the DOS to work well for the simple Hf example
that you suggested.
However, when I attempt to use QTL on my f-system which is Yb based I
receive strange errors. With QSPLIT=0,-1 I
At present (this constraint will be relaxed in the next version) any
QTL-calculations
including SO must be done with a spin-polarized setup (even in a non-magnetic
case, you have to initialize spin-polarized, but then can use runsp_c -so ,
and x qtl -up -so
Yes, you have to use -1 or 0 for
Dear All,
I am using the latest WIEN2k_08.2.
I am working on a 4f metallic system and am interested in using QTL to
investigate the occupation of the J=7/2 f-states. I would like to get the
charge projection of the J=7/2 states to be able to make some comment about
the valence of my
Dear wien2k community,
I want to come back to this thread, as I did not yet succeed to identify
what is really going on.
To summarize the original problem: a crash in lapw2 for impurities in
Ge, with very large (actually **) QTL-B warnings and (sometimes)
Eigenvalues below warnings in
Hello again,
I have been too optimistic, yesterday. The reported problem
(eigenvalues below...) did indeed disappear when I modified the
sphere radii and/or put deep semi-core states in the core, as reported
yesterday. But when I applied the same modification to a Cu atom at a
different
The only times I have seen things like this is when, for whatever
reason, the case.clmsum was messed up. I would check that lstart and
dstart worked OK, and that the output from lapw0 looks reasonable. If
all else fails, perhaps move to an LAPW basis set until you have at
least partially
Thanks Peter and Laurence. The suggestion on core states/Rmt value seem
to solve it. Here are the results of the tests both of you suggested:
I've two suspicions:
a) Some problem with the struct file. It could be identical positions of
one atom, wrong symmetry operations, wrong
Laurence Marks wrote:
Wow, to me this is a clear red flag -- you have 10 too many electrons.
All looks fine here too (data taken from the diverging run with LAPW):
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496
:NEC02: NUCLEAR AND ELECTRONIC CHARGE
Hi,
And thank your for your reply. Running x lapw2 -qtl -up/-dn -p with
parallel vectors stored locally works fine.
Regards,
Dan.
Robert Laskowski wrote:
hi,
lapw2 in qtl mode run as a single program, therefore it needs vectores stored
locally.
You can set SCRATCH in your terminal to
Dear all,
I am performing a spin-polarized SCF run in parallel over k-points (20
jobs on 10 dual-CPU nodes). The cluster nodes share the working
directory via NFS, the $SCRATCH directory being local (under /tmp).
lapw1 (-up/-dn) generates 20 case.vector_* files (2 on each node) for
spin
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