Re: [Wien] Question regarding spin scaling (xc1) implementation in wien2k

2016-07-06 Thread Peter Blaha 

No, the total energy has not been implemented. Only the potential.

Am 07.07.2016 um 02:37 schrieb Wen Fong Goh:

Dear wien2k developers,


I would like to know does the wien2k calculation with spin scaling (xc1)
give a consistent total energy value? I looked up the subroutines in
SRC_lapw0, particularly in vxclm2.f and only found the scaled exchange
potential:

vhelp=vxu
vxu=(vxu*(1.d0+xc1)+vxd*(1-d0-xc1))/2.d0
vxd=(vhelp*(1.d0-xc1)+vxd*(1-d0+xc1))/2.d0
I wonder if it also gives the total energy. Also, I have problem finding
where the total energy is calculated, can anyone point it out to me? Thanks.



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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.at
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-07-06 Thread Elias Assmann 
On 07/05/2016 07:18 PM, Niraj Aryal wrote:
> However, there is something serious thing I am encountering. When I do
> wannier90 calculation after finding case.mmn, case.amn and case.eig (up
> and down spins are added using w2waddsp), it gives me negative spread
> for Omega I e.g:
> 
>  Spreads (Ang^2)   Omega I  = -2549.235637370
>    Omega D  =  1558.555122007
>Omega OD =  3178.612948567
> Final Spread (Ang^2)   Omega Total  =  2187.932433204
> 
> But we know that the spread has to be positive because it is expectation
> value of (r- )^2 . I found similar post here:
> http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html

Hm, I do not recall ever seeing negative values for the Ω components.
For completeness, note that the expectation value corresponds to the
*total* Ω; but nonetheless Ω_I must be nonnegative also on its own.
Also, your Ω_D and Ω_OD look very large.  (Typically, they should be
small compared to Ω_I.)

> Since Omega I is only calculated from the case.mmn file, I suspect that
> there is some problem in doing so.

As Jonathan noted in the e-mail you linked, this is the case for an
isolated group of bands (no disentanglement).  (This is not to say that
the error is not on the wien2wannier side, which it almost surely is.)

When you mention `w2waddsp`, does that mean you ran that program
manually?  You should not need to do that, it is called by `x wannier90
-so`.  Did you follow the procedure outlined in the wiki
?

If the problem persists, I can try it myself, but please give me any
parameters I need, i.e. anything that differs from

init -b -sp
runsp
initso
runsp -so

and the bands and initial projections you used.


Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves

 http://wien2wannier.github.io/
  https://github.com/wien2wannier/wien2wannier/



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[Wien] Fwd: AW: Senior Scientist Stelle

2016-07-06 Thread Peter Blaha 

Dear wien2k users,

Please find below an announcement for a position of a Senior Scientist 
at the TU Wien, Austria, in the group of the new Professor Georg Madsen:

 ---

231.4.2 Eine Stelle für einen Senior Scientist am Institut für 
Materialchemie (Fachbereich Theoretische Chemie), ist voraussichtlich ab 
1. September 2016, unbefristet, Gehaltsgruppe B 1 mit einem 
Beschäftigungsausmaß von 40 Wochenstunden, zu besetzen.
Das monatliche Mindestentgelt für diese Gehaltsgruppe beträgt derzeit 
EUR brutto 3590,70 (14x jährlich).
Aufnahmebedingungen: Einschlägig abgeschlossenes Doktoratsstudium der 
Fachrichtung Chemie, Physik oder Materialwissenschaft.
Sonstige Kenntnisse: Eine ausgewiesene und eigenständige Forschungs- und 
Publikationstätigkeit, sowie belegte Erfahrung mit der Entwicklung von 
allgemein zugänglichen wissenschaftlichen Codes 
(Dichtefunktionaltheorie) sind Voraussetzungen. Idealerweise verfügen 
Sie über Kompetenzen bzw. Erfahrung im Bereich der Nachwuchsförderung 
und Frauenförderung sowie im Bereich Gender Mainstreaming.

Bewerbungsfrist: bis 27. Juli 2016 (Datum des Poststempels)
Bewerbungen richten Sie an die Personaladministration, Fachbereich wiss. 
Personal der TU Wien, Karlsplatz 13, 1040 Wien.

Onlinebewerbungen an birgit.h...@tuwien.ac.at.
Die Bewerber und Bewerberinnen haben keinen Anspruch auf Abgeltung 
angefallener Reise- und Aufenthaltskosten, die aus Anlass des 
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---
A permanent position as Senior Scientist at the Institute of Materials 
Chemistry (Section Theoretical Chemistry) is open starting at 
1.September 2016.


Salary group B1, 40 h/week, (min. salary: 3590,70 Euro, 14x year)

Requirements: PhD in Chemistry, Physics or Materialsscience
Independent experience in research and publications of theoretical solid 
state calculations based on density functional theory. Experience in 
developments of big DFT computer codes.


Ideally you have experience and competence in Gender mainstreaming, 
promotion of females and young researchers.


The call is open until 27. July 2016.
Send online applications to   birgit.h...@tuwien.ac.at


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