Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

em.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU V

Re: [Wien] w2w compilation problem during siteconfig

fo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 V

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

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.imc.t

Re: [Wien] WIEN2k_16

en to emit) -- 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:

Re: [Wien] bad labeling for ISPLIT=-2?

LING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58

Re: [Wien] The self-interaction-correction still exists for U=0

list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f.

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

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.imc.tuwien.ac

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemist

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

ochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials C

Re: [Wien] Wien2k 16 siteconfig_lapw error

the MAILING-LIST at: http://www.mail-archive.com/wien@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...@theo

Re: [Wien] Wien2k 16 siteconfig_lapw error

tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

Re: [Wien] WIEN2k_16

-- -- 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.imc.tuwien.ac.at/staff/tc_group_e.php

[Wien] WIEN2k_16

for download of the new version at http://www.wien2k.at Peter Blaha -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl

Re: [Wien] WIEN2k and gfortran II

nd if somebody would know how to "vectorize" the cos, sin (exp) calls in gfortran this would be very valuable. Peter Blaha On 12/08/2016 01:51 PM, John Rundgren wrote: Dear Arthur, "Linker Flags" and "R_LIB" are found by consulting google on "xianyi-

[Wien] PhD position in Vienna with Prof. G. Madsen

At the Institute for Materials Chemistry (Subject area: Theoretical Chemistry) at the Technical University Vienna the following position is announced: A position for an university assistant (Ph.D. Student). Expected duration is from the 1st of Febuary 2017 until 31. Januar 2021. Payment

Re: [Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

-- -- 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.imc.tuwien.ac.at

Re: [Wien] lapwso_mpi error

ien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vie

Re: [Wien] WIEN2k and gfortran

ailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,

Re: [Wien] Tb metal

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at]

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

y 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Mittwoch, 30. November 2016 17:55 An: A Mailing list for W

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ----

Re: [Wien] Concerns on the obtained values of momentum matrix elements

@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://www.wien2k.at WWW

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

-- -- 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.imc.tuwien.ac.at/staff

Re: [Wien] [second time query] overestimated band gap by PBE

IST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem

Re: [Wien] overestimated band gap by PBE

c.at/index.html -- 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://ww

Re: [Wien] x space -c

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.

Re: [Wien] lapwso_mpi error

. I would appreciate if you could suggest me something. Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Friday, Nov

Re: [Wien] question about tetra's choice of Emax

rsity Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 16.11.2016 16:06, schrieb Peter Blaha: The question is: what does your scf2up/dn files (and the scf1up/dn files say ? In case.in1 there should be an EMAX of 1.5 ? and in scf1up/dn there should be eigenv

Re: [Wien] question about tetra's choice of Emax

0. 0.00 0. . . . -- --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 16.11.2016 07:41, schrieb Peter Blaha: The DOS is calculated up to a value

Re: [Wien] question about tetra's choice of Emax

_ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ----

Re: [Wien] vacancy

w times, every time with a new session name and new directory Still without success." The reason I didn't want to use that higher symmetry was to do relaxation of the atoms (and vacancy) without enforcing symmetry considerations. Best regards, Victor 2016-11-10 16:12 GMT+02:00 Peter

Re: [Wien] lapwso_mpi error

essor grids (20=4*5) and RLOs. Did you fix that ? Eventually try 16 cores only. Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam: /local/slurmtmp.287632/3Mn.vectordn_1 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,

Re: [Wien] lapwso_mpi error

___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

oa-403 206 India Mob. No. +91-9975238952 On Thu, Nov 10, 2016 at 8:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Very good explanation. So you should probably use SO + mBJ and see what comes out then (you should get

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

0 10:02 PM, Peter Blaha wrote: I'm not the expert on that topic, but I think you mix up the two dielectric constants, which could be a semantic problem. To compare with a classic experiment, you may need to obtain the ionic contribution to the dielectric constant, which as far as I know can be

Re: [Wien] vacancy

e.com/wien@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.atWI

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

framed? Kind regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

eus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------

Re: [Wien] Query about SOC in WIEN2k

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.imc.t

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

em.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

Re: [Wien] Query about SOC in WIEN2k

ling list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Ins

Re: [Wien] Momentum matrix elements between certain bands along a path

list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f.

Re: [Wien] Momentum matrix elements between certain bands along a path

tp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX

Re: [Wien] Inaccurate Tetra integration

ron method (100). I don't want to shift to TEMPS unless I really have to (for convergence reasons). IMHO this is a "bug" somewhere. I would appreciate any comments on work arounds as I don't want to go bug hunting today. -- ------

Re: [Wien] About the Ueff in the the SIC approximation

99 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Dienstag, 18. Oktober 2016 18:57 An: A Mailing list for W

Re: [Wien] About the Ueff in the the SIC approximation

://www.mail-archive.com/wien@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

Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

in your Gd example, the Gd-d states are too delocalized to be treated with LDA+U. If you feel that GGA does not describe them well, use mBJ+U. I will, however, introduce a stop in lapwso so that the program does not run (and neglects the first U value without telling you). Peter Blaha On 10

Re: [Wien] Change of structure symmetry

not seem to have any particular criterion to optimize the choice of the unit cell within the standard description of the space group, and as Peter Blaha says there are many possible choices for monoclinic space groups. The program just chooses one, the reason being that your structure is monoclinic

Re: [Wien] Change of structure symmetry

t/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Error in LAPW2DM with GGA+U and SOC

/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://www.wien2k.at WWW: http

Re: [Wien] optimization

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] convert to grace file

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials

Re: [Wien] .machines problem

expect this is faster than using 8. Am 01.10.2016 um 15:19 schrieb John Rundgren: On 09/30/2016 09:44 AM, Peter Blaha wrote: Parallelization has always its limits and you need to do it "sensible". In general it is NOT true, that more cores always mean faster execution, but it could even

Re: [Wien] Question about mBJ+eece

schrieb Kyohn Ahn: Dear prof. Peter Blaha Unfortunately, my case is a 5d system ... I should consider my results carefully and try other methods. Thank you very much for your advice. It is really helpful for me :) - Kyohoon ___ Wien mailing list Wien

Re: [Wien] .machines problem

.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-

Re: [Wien] WARNING with eece (EF not accurate)

Here is an updated runeece_lapw file, which should fix this problem. Regards On 09/29/2016 05:00 PM, Kyohn Ahn wrote: Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs: ### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00

Re: [Wien] Question about mBJ+eece

/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

Re: [Wien] WARNING with eece (EF not accurate)

at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vien

Re: [Wien] error in SCF calculation

1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 extrafine:1 Is this ok for k-point pa

Re: [Wien] irrep error for symmorphic space group

theochem.tuwien.ac.at/index.html -- 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...@theoc

Re: [Wien] (no subject)

@zeus.theochem.tuwien.ac.at/index.html -- 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

Re: [Wien] potential

> The lowest value is -0.35234088194673E-02. I'm using modified Beck-John. I should not consider that numerical inaccuracy. Something else is at work. As Peter Blaha, says converging RMT's and kpoints can be quite important. If you can't solve the problem you may plot the density on an

Re: [Wien] potential

m.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Pho

Re: [Wien] Error in dstart

x.html -- 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:

Re: [Wien] potential

//www.mail-archive.com/wien@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.tu

Re: [Wien] AB0.6C0.4 structure

n/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Ghost band error in volume optimization of TiO2

the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-1659

Re: [Wien] Regarding no bands in bandstructures

___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------

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

/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://www.wien2k.at WWW: http

[Wien] Fwd: AW: Senior Scientist Stelle

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

Re: [Wien] problem with parralel execution

ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLA

Re: [Wien] (no subject)

the MAILING-LIST at: http://www.mail-archive.com/wien@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-

Re: [Wien] (no subject)

of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: What errors ??? I just tried it and it works. For spin-pol. case You may

Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

Thanking you. On Wed, Jun 22, 2016 at 6:39 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: No, it is not "printed". But all the required quantities can be derived from a band structure calculation and the rigid-mu

Re: [Wien] (no subject)

@zeus.theochem.tuwien.ac.at/index.html -- 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

Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

index.html -- 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.atWI

Re: [Wien] optic-tetra value

ien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Emai

Re: [Wien] ana2D_lapw freezes

-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

Re: [Wien] Constrained LDA calculations to find effective U

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.

[Wien] Fwd: Ausschreibungstext PHD

Dear WIEN2k users, Please find below an advertisement for a PhD position with the newly appointed Professor Georg Madsen in "Theoretical solid state chemistry" at the TU Vienna. Please direct questions to georg.mad...@ruhr-uni-bochum.de, but apply directly at the address given below.

Re: [Wien] Fwd: Phonopy

) Thanks On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: phonopy (and I) has asked you if at the end of the file 2.scf there are lines (for all atoms) with :FGL0xx .. total where xx ref

Re: [Wien] Fwd: Phonopy

could not be created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| In addition, i also checked the scf file fo each struct file which is looking good as per knowledge. in the last of the scf file gives the sum of forces. thank you On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@the

Re: [Wien] Fwd: Phonopy

.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAH

[Wien] wien2k workshop and videos

recommend for new users to go through the exercises and try them out yourself. Best regards -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982

Re: [Wien] :WAR : LOPW-exhausted for atom ...

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://www.wien2k.at W

Re: [Wien] OS and processor instruction error

at: http://www.mail-archive.com/wien@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

Re: [Wien] Help regarding calculatiosn with ElaStic_1.0

/ElaStic_Save_Clean_WIEN2k Is this file present and non-empty ? Check the permissions: does it have +x permissions ? If not: chmod +x $ElaSticROOT/ElaStic_Save_Clean_WIEN2k -- P.Blaha -- Peter BLAHA, Inst.f

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

_ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -------

Re: [Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 __

Re: [Wien] Question on terminology clarification in UG

___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ----

Re: [Wien] need your help

as there is a size limit on the mailing list. On 05/18/2016 12:10 PM, sikander Azam wrote: Dear Sir Peter Blaha Sir could you help me in this regards, should I send you the struct file to correct it. Regards Sikander On Wed, May 18, 2016 at 3:09 AM, Peter Blaha <pbl...@theochem.t

Re: [Wien] need your help

-- 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.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] flip magnetic moment

-- 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

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

c.at=from:%22Gavin+Abo%22> On Mon, May 16, 2016 at 12:20 PM, saurabh singh <saurabhiitma...@gmail.com <mailto:saurabhiitma...@gmail.com>> wrote: Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server t

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

Checkout the pictures of the space group in the 2 settings. It should be pretty clear. Am 16.05.2016 um 08:50 schrieb saurabh singh: Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server the k-vector description is given

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

c.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://www.wien2k

Re: [Wien] (no subject)

/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@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

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