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Lu; 0.3 is much too large.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Thu, Mar 5, 2020, 03:02 Peter B
= -0.28291
case.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.29177
case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690 (Fe)
Sincerely
Ali
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Blaha
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It is a bit tedious, but of course you can always run
x lapw2 -so -up -all emin emax
x lapwdm -up -so
and set emin emax such that only one eigenvalue is included.
Forwarded Message
Subject: Re: [Wien] Components of spin momentum in crystal coordinate
system
Date: Thu, 20
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their positions on their own. After that you can (manually)
change c, repeat the force optimization and and find the optimal c.
On 2/16/20 5:40 PM, hajar.nejatip...@yahoo.com wrote:
Dear Peter Blaha and Laurence Marks
thank you so much for your help.
(1) I structed my structure in this
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file or directory
145.7u 3.8s 1:48.68 137.6% 0+0k 5932576+404504io 35pf+0w
Kindly suggest the solution.
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SEARC
) is "odd"; (sin (k r) .ne. sin (k -r)), we know that
this term must vanish and we can replaceexp**(i k r) by cos (k r)
and this is purely "real".
Looking forward to your reply.
Sincerely,
Jasmine.
*From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>
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e sites.
On Tue, Feb 4, 2020 at 9:25 AM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Does the problem happen in the first scf cycle or later on ???
If it is later, make sure :NEC01 is ok in the scf fle.
Check ca
IST at:
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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the other way to WIEN2k.
More information can be found at www.wien2k.at. Registration is not yet
open, but I'll announce it when we are ready.
Best regards
Peter Blaha
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and k-mesh and lvns 6 or
even 8, and LM expansion to 8 or 10, GMAX=30, ...)
On 1/31/20 11:21 AM, 林敏 wrote:
Dear Prof. Peter Blaha,
Yes, I am calculating the Li+/Na+ NMR shifts in cathode of battery
materials (usually transition metal oxide).
Of course, most of Li+/Na+ NMR shifts is dominate
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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cause it wrong.
I will use WIEN2k_19.1 to do the same thing, If I still have problem, I
will let you know.
Thank you very much!
Regards,
Jasmine.
*From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>
*Sent: *Thursday, January 30, 2020 8:28 PM
*To: *wien@zeus.theochem.tuwie
Are you using the most recent WIEN2k_19.1 version ?? (Previous versions
could have had some bug).
If yes, Please send me the struct file (to my private email) and I'll
try to verify (and fix) the problem.
Regards
Peter Blaha
On 1/30/20 1:16 PM, 姜若诗 wrote:
Yes, everything is right, bu
laha
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I am
getting the same error if I choose the magnetization axis 1 0 0.
With regards,
Dibyendu
On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I suggest you move the saved lsda calculation (no so) to a new
directory, restore it and
c.at/index.html
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. Peter Blaha,
Thank you very much for your reply.
Very sorry for confusing you.
Here, the paramagnetic system, I mean the open shell system or spin polarize
calculation, specifically is transition metal oxide, which usually are
insulator/semiconductor.
From your reply, I still suppose that x_nmr
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nobody else has thought"
Albert Szent-Gyorgi
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oxygen.
I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use.
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Sorry, my answer was to another thread and I gave a wrong one here.
When you plot DOS or bandstructure in Ry it gives the "correct" E-scale.
No shift required.
Only when plotted in eV, all energies are with respect to EF=0.0 eV.
On 1/13/20 10:49 AM, Peter Blaha wrote:
No, n
to
the energy window in bandstructure to be the final correct answer?
Best,
Jasmine
*From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>
*Sent: *Monday, January 13, 2020 12:01 AM
*To: *wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
*Subject
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convergence?
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 2020-01-04 11:50, schrieb Peter Blaha:
I repeated your calculations. Yes, intermediately I also got these
density matrix warnings, but NOT
und we are looking for. However, it seems that it should be an
insulator when close to 0K. That is why I find the 4f states crossing Ef
very troublesome. Yes, it is a strange material, I guess I just have to
go deeper.
Fan
On Sat, Jan 4, 2020 at 6:50 PM Peter Blaha <mailto:pbl...@theochem
at about the 20th cycle and persisted.
With regards.
Fan
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-1
Thank you very much. Your fix is ok and seems to work.
On 12/26/19 11:42 AM, Martin Kroeker wrote:
$i =~ s/\*/0/g;
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Peter BLAHA, Inst.f. Materials Chemistry
Hi,
From where is your structure ???
It has a composition of 8x( VPO_4 Na_2F_1.5), which does not look right.
The first 8 Na atoms have very short unphysical Na-Na distances and many
Bond-valence sums are too large. I guess the structure has at least 4 Na
atoms too much.
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Phone:
gards
Subhasis
On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>>
wrote:
This is not such a simple task. You will have to create a supercell
simulating the interface between the two materials.
The answer can change depending how you form the i
one
shall we use. I've one more query, does absolute electronegativity of a
material (semiconductor) changes with its crystal structure type (like
bcc, fcc)?
Looking forward to your reply.
Thank you and best regards
Subhasis
On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha
mailto:pbl...@theoch
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-10
n how to spot this kind of problem in the calculations of
non-trivial material with few atoms?
Sincerely yours,
Mikhail Nestoklon
Понедельник, 9 декабря 2019, 19:02 +03:00 от Peter Blaha
:
Hi,
Fist of all: The RLOs (p-1/2)-LOs were originally designed to improve
the SO splitti
thout the RLO the SO splitting is 0.092, so still better than the
"bad" calculation.
Eventually one can avoid this switching back to LAPW for the Pb-p states.
Peter Blaha
On 12/9/19 3:30 PM, Mikhail Nestoklon wrote:
Dear Dr. Tran,
Thank you for the suggestion. Indeed, for CsPbCl3 I
st
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thanks,
A. Kumar
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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It is certainly TETRA.
Your BZ is a 2D BZ. You have only ONE kz value, which means all your
"tetrahedra" are actually triangles and this is a highly degenerate
situation. Even worse is SO coupling, because in a non-spinpolarized
calculation all eigenvalues are "doubled", i.e. even more degener
Blaha
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modified
atpar.F is attached. Copy it into SRC_lapw2 and recompile using
make complex
cp lapw2c ..
Regards
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
m/wien@zeus.theochem.tuwien.ac.at/index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.a
ed (the symmat files are already local and not on a
remote node in $SCRATCH).
I attach a patched opticpara_lapw script.
Regards
Peter Blaha
On 11/14/19 4:01 AM, Oleg Rubel wrote:
Dear Wien2k community,
I run into a problem when performing optics calculations in parallel
mode (not MPI), hyb
-p)
and probably also x spaghetti -so -dn (at least when you do fat bands).
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email:
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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P.Blaha
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Peter BLAHA, Inst.f
tml
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x27;`hostname`':1' >> .machines
echo '1:'`hostname`':1' >> .machines
echo '1:'`hostname`':1' >> .machines
echo '1:'`hostname`':1' >> .machines
echo '1:'`hostname`':1' >> .machines
m.tuwien.ac.at
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
SEARCH the MAILING-LIST at:
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone
m.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1
@zeus.theochem.tuwien.ac.at/index.html
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http
s.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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P.Blaha
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Peter BLAHA, Ins
parameters.
Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1
versions:
make; make complex
and in mpi case: make rp; make cp
Thanks for the report
Regards
On 10/16/19 12:12 PM, Peter Blaha wrote:
I can only try to reproduce your problem.
Please send me your struct
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ail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.
P.Blaha
------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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