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

info/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 ___ Wien mailing list Wien@zeus.theochem.tuwien.

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

.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://www.imc.tuwien.ac.at/

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

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.atWIEN2k: http://www.wie

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

ien.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...@theochem.tuwien.a

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

o/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 Vie

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

_ 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] initso and symmetso (NO inversion symmetry)/ too high symmetry

itute 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 WIEN2k users Betreff: Re: [Wien]

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

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] Gesendet: Mittwoch, 30.

Re: [Wien] Tb metal

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 BLAHA, Inst.f. Materials Chemistr

Re: [Wien] WIEN2k and gfortran

.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 Vie

Re: [Wien] lapwso_mpi error

ist 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. Materials Chemistry, T

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

[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 grou

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] WIEN2k_16

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_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

Re: [Wien] Wien2k 16 siteconfig_lapw error

chem.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

Re: [Wien] Wien2k 16 siteconfig_lapw error

fo/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: +43-1-58801-165982 Em

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] 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 Chemi

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://ww

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] 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] WIEN2k_16

s given 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.atWIE

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] w2w compilation problem during siteconfig

istinfo/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-1

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

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

Re: [Wien] Convergence problem within the method GGA+U

e 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

Re: [Wien] Compilation error with libxc

/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

Re: [Wien] L2main - QTL-B Error

LING-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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] mpi compilation problem

-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: +43-1-58801-16

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

. Peter Blaha On 12/27/2016 04:27 PM, Arena Konta wrote: Dear Prof. Blaha and Dr. Kroeker Thank you for your prompt responses and attached file. As suggested Dr. Kroeker, I increased the numbers in arbmsh.f. The stars disappeared in outputkgen files. I also used the wien2k files attached by

Re: [Wien] Optic error

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

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

chem.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...@theochem.tuwien.ac.at

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

wien.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 ------ P

Re: [Wien] Optic error

c 28, 2016 at 3:30 PM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: Is this with WIEN2k_13 or WIEN2k_16 ?? If it is WIEN2k_16, I'd need your struct file (sent to my private email). Regards On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: D

Re: [Wien] Different convergences in Non-SP and SP methods

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] Different convergences in Non-SP and SP methods

-- 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/TC_Blaha

Re: [Wien] The results of the 2Doptimize package

wien.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] mBJcalculation

.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.atWIE

Re: [Wien] energy

t: 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...@t

Re: [Wien] The results of the 2Doptimize package

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] Broadening error in TELNES3

ien 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] Phonon Density of States

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 W

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

ryst A ___ 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] Mixer surprise when using PBE0 hybrid on-site functional

Le 23/01/2017 à 07:00, Peter Blaha a écrit : Sorry, but I cannot reproduce this. Starting from a converged GGA+U calculation, -eece converges smoothly, keeps the :mmt at 8 uB and a reasonable gap of 1.6 eV and :MV goes to 10-4. (quick test with few k-points and rkmax only 6.5) Am 20.01.2017 um

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

he 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: +43-1-58801-16

Re: [Wien] L2main - QTL-B Error

nfo/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:

Re: [Wien] A probable bug in TELNES program

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: +43-1-58

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

Unfortunately, I am facing the same problem described by Dr. Fabiana Da Pieve. Please, let me know if I can do anything to help. All the best, Luis 2017-01-30 13:34 GMT-02:00 Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>>: I'

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

for your attention Fabiana 2017-01-30 16:49 GMT+01:00 Luis Ogando mailto:lcoda...@gmail.com>>: Dear Prof. Blaha, Unfortunately, I am facing the same problem described by Dr. Fabiana Da Pieve. Please, let me know if I can do

Re: [Wien] UNPHYSICAL RMT of atom

_ 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] ReSi2 - semi-core states are missing from DOS

ive.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.atWIEN2k: http://www.wien2k.at WWW:

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

run, I'll consider to use one of these problematic??? fixes, but as I said, after switching on the monitoring, there was no bounce for one of the addresses reporting frequent unsubscription. Regards Peter Blaha 1.02.2017 um 04:43 schrieb Gavin Abo: As Prof. Marks mentioned, I also susp

Re: [Wien] (no subject)

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.a

[Wien] Fwd: bug in dipan.f

Dear wien2k users, I just got a report about a severe bug in SRC_dipan/dipan.f As far as I can see it concerns only non-orthogonal lattices like triclinic or monoclinic structures with angles ne. 90 degrees. Fortunately, Hex and Rhomb. lattices were still ok. Peter Blaha Forwarded

Re: [Wien] wien2k

ien.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 WW

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

m for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

, Feb 15, 2017 at 3:56 PM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: I do not have real experience with this and I don't think there are "global" rules, but one has to consider the specific case. I guess in most cases it does not matter which spin you se

Re: [Wien] Problem with structure construction

beyond your computer resources (just 32 cores ?). Peter Blaha On 02/21/2017 12:31 PM, afiq radzwan wrote: Dear WIEN2K users, I am running wien2K version 13 on a 32-core machine.I have problem in constructing supercell. I am trying to increase the unit cell up to 50 unit in z direction both

Re: [Wien] Problem with testpara

man/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] Problem with testpara

: 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 Phone: +43-1-58801-165300

Re: [Wien] Problem with testpara

://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.

Re: [Wien] case.vtotal

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.a

Re: [Wien] Treating f states of rare earth ions as core states

e.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: +43-1-58801-165982

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

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.at/TC_

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

/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] dstart error in init_lapw

/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.at

Re: [Wien] Understanding case.output1 with WFPNT: coefficients from interstitial region associated with reciprocal lattice vectors

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...@th

Re: [Wien] Laves C15 symmetry reduction

p://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.

Re: [Wien] Problem in optimization

tml -- 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://w

Re: [Wien] lapwsopara error

: 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 Phone: +43-1-58801-165300

Re: [Wien] lapwsopara error

Kind regards, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Monday, March 6, 2017 9:54 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] lapwsopara error Only you can find the real reason for this pr

Re: [Wien] How to get the orbital character of a band

em.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 Chemi

Re: [Wien] Refractive index calculation using kram

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.at/TC_

[Wien] Bug for DFT+U in WIEN2k_16

pw2, replacing the old versions. Recomile withmake all; and copy the lapw2, lapw2c (lapw2_mpi, lapw2c_mpi) files down (cp lapw2 ..), ... Sorry for the inconvenience. Peter Blaha -- P.Bl

Re: [Wien] Question about ELAST

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] Error while making super cell

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://www.imc.tuwien.ac.at/staff/tc_g

Re: [Wien] mBJ with Fixed spin moment calculation

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] NiO calculation

ive.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.atWIEN2k: http://www.wien2k.at WWW:

Re: [Wien] query for external B_ext

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] Problem in Initialisation

/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 FAX

[Wien] NOMAD repository

m our homepage http://www.wien2k.at Regards -- -- 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:

[Wien] wien2k workshop

save the dates. I'll make another announcement as soon as the web site with registration is ready. Hope to see you in Vienna, Peter Blaha -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

Re: [Wien] FERMI ERROR

.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.at/TC

Re: [Wien] XC fit for mBJ

-- 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/TC_Blaha

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

ve.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.atWIEN2k: http://www.wi

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

l-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> www.mail-archive.com Messages by Thread [Wien] How to know the user id & password for graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know the user id & password for ... -- ---

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

ti. Re: [Wien] How to know the user id & password for ... -- ------ 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:

Re: [Wien] paramagnetic or diamagnetic

.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

Re: [Wien] paramagnetic or diamagnetic

Peter Blaha: In an insulator/semiconductor you have only the orbital part of the susceptibility. This can be calculated using our NMR package and such a material will be diamagnetic. In metals you have in addition a spin suszeptibility, which you can trivially calculate using spin-polarized calc

Re: [Wien] change of lattice parameters while alloying

ail-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: +43-1-58801-165982

Re: [Wien] paramagnetic or diamagnetic

y 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] Gesendet: Dienstag, 9. Mai 2017 1

Re: [Wien] change of lattice parameters while alloying

2. SPACE GROUP CONTAINS INVERSION 3. ROTDEF - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+24io 0pf+0w So, if I accept all warnings during initialisation, I get different SGs. Sincerely Bhamu On Tue, May 9, 2017 at 5:22 PM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: You are m

Re: [Wien] paramagnetic or diamagnetic

susceptibility is in the form of a matrix then so how to calculate the total susceptibility for a compound of several atoms. Thank you in advance 2017-05-09 15:50 GMT+02:00 Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>>: So far we just published NMR in metallic gallides, and pa

Re: [Wien] paramagnetic or diamagnetic

-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] Is it a SPAGHETTI bug?

_ 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] Error with NMR calculation

s.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.

Re: [Wien] Is it a SPAGHETTI bug?

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.at

Re: [Wien] Is it a SPAGHETTI bug?

ind of problem or is it a spaghetti bug? Thanks in advance! Best, K. Wang ___ 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

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