Re: [Wien] dstart.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 F

Re: [Wien] Exit code "0" for LAPW1 with an error

st 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. Materi

Re: [Wien] direct or indirect absorption?

: 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] electron density maps for several unit cells

t is there no way to obtain it directly from the appropriate grid ? -- ------ 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] unexpected error in SOC calculations for non spin-polarized case

spin-polarized case Datum: Sat, 5 Sep 2020 19:06:40 +0200 Von: Peter Blaha An: wien@zeus.theochem.tuwien.ac.at The error is exactly what it tells you: The file /home/tarek/TiC/TiC.inso is not correct. We cannot know what the error is without looking into the file. Am 05.09.2020 um 18:46 schri

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

ail-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.tuwien.ac

Re: [Wien] join_vectorfiles to be used with a different syntax

istinfo/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] dstart.error

.ops to zero. Start with a "small" model and fully relax it. Later on you can check your results by increasing the model (with x supercell you can add vacuum, or make another 2x2 supercell and remove 3 of the Tl-OH molecules to have a smaller coverage. Best regards Peter Blaha

Re: [Wien] Ghost band error in anatase TiO2

-- -- 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] omp vs mpi for LAPW1

option file is in attachment Do you see 12 lapw1_mpi jobs running simultaneously with nearly 100$ cpu in a "top" command ?? What are the actual run times (and you NMAT size) Le jeu. 27 août 2020 à 13:11, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :

Re: [Wien] omp vs mpi for LAPW1

-- 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] Continued: Error during abc & gamma (4D) optimization of a monoclinic system

://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] Berrypi & w2w

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] Interstitial DOS for SOC calculation

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:

Re: [Wien] how to increase the band gap with TB-MBJ or other potential

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] Energy in SCF NOT CONVERGED

-- 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

Re: [Wien] Wien post from pascal.bou...@univ-amu.fr (Errors with DGEMM and hybrid calculations)

enue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> Le 12 août 2020 à 14:12, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :

Re: [Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

m.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.atWIEN2k: http://

Re: [Wien] Wien post from pascal.bou...@univ-amu.fr

continuous, which means that the previous results are ok. Concerning hf, I don't know. Again, running this in sequential (k-point parallel) mode is no problems and converges quickly. I suggest that you change your setup to a k-parallel run for such small systems. Best regards Peter

Re: [Wien] Born charges with hybrids?

info/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] Be doping in hBN

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,

Re: [Wien] Problems with FM+U+SOC with natorb=1 nlorb=2

normal" also with SOC. So, it seems SOC cannot handle nlorb>1 (perhaps just a bug). I am using couple of years old version of WIEN2k, perhaps this has been fixed in the meantime. Otherwise, any comment would be appreciated! Best, Lukasz -- ---

Re: [Wien] Space group change during running x sgroup

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] Space group change during running x sgroup

ms did not change and symmetry finds exactly the same number of symmetry operations as sgroup), because you do not want to change the basis vectors of the cell. -- P.Blaha ------ Peter BLAHA,

Re: [Wien] Space group change during running x sgroup

t 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 Che

Re: [Wien] cleaning up scratch dir

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 Phon

Re: [Wien] Bug Report (SRC_wplot/modules_rc.F)

Thank you very much for your report and fix. It will be included in the next release. Best regards Peter Blaha On 7/21/20 10:23 AM, Takashi NEMOTO wrote: Dear sirs, I found a bug that stops wplot calculation when the numbers of grids for Y and Z is diffrent. I hope that the following patch

Re: [Wien] Superposition of charged atoms

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, TU Vien

Re: [Wien] Parallel calculation in more than 2 nodes

IXER END ec cc and fc_conv 0 0 1 ___ 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] Irrep output file

lize spin-orbit without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2. Thanks, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Monday, June 22, 2020 8:44 AM *To:* wien@zeus.theochem.tu

Re: [Wien] Problem faced during elastic constant calculation using IReleat

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

Re: [Wien] Irrep output file

iling 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +

Re: [Wien] Irrep output file

d with the labels (e.g., G2+ with 2 1 and G2- with -2 1). ___ 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.h

Re: [Wien] Query regarding structure optimization

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] libxc 5.0.0

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] partial charges from QTL program

.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] Structure relaxation for WO3 with atomic insertion

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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060

Re: [Wien] A new question about the spin texture calculations in WIEN2k

, I’m confused again but now I feel that I am very close to resolving my long-standing task. Would you be so kind to help me to figure out these two facts? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A

Re: [Wien] WIEN2k_19.2.tar Missing SRC_lapw1

: 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

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

at equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as  a* = ax, b*=bx & c*=cx & then put a*, b* &  c* as new inputs for c/a optimization with constant volume in

Re: [Wien] A new question about the spin texture calculations in WIEN2k

projections. Now I’m just confused about interpreting sx,sy,sz values for a certain (E,k)-state. Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

Re: [Wien] A new question about the spin texture calculations in WIEN2k

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 +43-1-58801

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

tute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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.a

Re: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

tp://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.tuwi

Re: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

m/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.tuwien.ac.at/mailman/listinf

Re: [Wien] Energy converged but charge not converging for charged supercell

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] Structure optimization of Beta -Sn

/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] Adding U value to s orbital

Dear Prof. Blaha,                          I am trying to reproduce the results from the attached paper. with regards, On Thu, 4 Jun 2020 at 22:58, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: It is completely unphysically to do LDA+U fo

Re: [Wien] Adding U value to s orbital

eochem.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 V

Re: [Wien] superconductor

Please refer to the following papers of Prof. Papaconstantopoulos, PHYSICAL REVIEW B 89, 035150 (2014) PHYSICAL REVIEW B 76, 134512 (
2007) PHYSICAL REVIEW B 73, 184516
(2006) Best regards, Hui  Hui Wang School of Physics & Electronic Engineering Harbin Normal University Shida Street No. 1 Ha

Re: [Wien] Ghost band error in Na2O

m/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.tuwien.ac.at/mailman/listinfo/wien S

Re: [Wien] New installation of W2k

wien.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

Re: [Wien] New installation of W2k

blend structure. dstart fails because the case.in1c and case.in2c files are missing. I'v hand copied case.in1_st and case.in2_st into the associated files, and was able to comp0lete3 the run_lapw. I'm just wondering whether I will always have to do this copying chore. Thanks, Art Edwa

Re: [Wien] superconductor

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://www.wie

Re: [Wien] Dependence of DOS on Emin and Emax

l University Shida Street No. 1 Harbin ___ 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] Aligning magnetization direction along high symmetry crystallographic direction

://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

[Wien] Fwd: Re: Error in running spin-orbit coupling

Weitergeleitete Nachricht Betreff: Re: Error in running spin-orbit coupling Datum: Tue, 19 May 2020 09:21:11 +0200 Von: Peter Blaha An: A Mailing list for WIEN2k users The error is obviously in case.inso: The magnetization direction cannot be 0 0 0. This does not specify

Re: [Wien] Extract energy contribution of a single atom

MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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/wie

Re: [Wien] EOF on case.clmcor on second iteration of HF calculation

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-

Re: [Wien] Characters of atoms in the fold2bloch bands.

ailman/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 ___ Wi

Re: [Wien] Problems of out of memory in parallel jobs

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] compilation error - reg

ue." and rewrite it manually. Maybe there is some hidden character which perturbs the line. From: Wien on behalf of Peter Blaha Sent: Saturday, May 9, 2020 8:57 AM To:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] compilation error - reg Which ve

Re: [Wien] compilation error - reg

wien.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.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] help

3320 Z=0.2532 ___ 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 Blaha Inst

Re: [Wien] Use of -in1new switch

_ 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 Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienn

Re: [Wien] x lstart -sigma: key Print/No doesn't work

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: http://www.im

Re: [Wien] Questions about the difference charge density in the Ti core

question that may look stupid. Many thanks, Ding ___ 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 Blaha Inst.Ma

Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

AILING-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.tuw

[Wien] Missuse of WIEN2k

In addition, I've changed the subscription rules of the mailing list and only after my approval new subscriptions are possible. It is a pitty that one has to take such measures. Best regards -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-

Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

ive.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.tuwien.ac.at/mailma

Re: [Wien] Questions about difference electron density map

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 Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-588011567

Re: [Wien] description of the band plot

issed? Thank you in advance. Fan ___ 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 Blaha Inst.Materials Ch

Re: [Wien] error in mixer

H 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...@t

Re: [Wien] How to determine the exchange splitting in metals ?

-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.tuwien.ac.at/mailman

Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

# and don't forget the "x " in front of those steps -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 #!/bin/tcsh -f # WLdH # Initialization of a Bext + LDAU/EECE calculation set file= `pwd` set file= $file:t

Re: [Wien] How to calculate the integrated DOS

t 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 Che

Re: [Wien] Lapw.2 error

n for update. Regards Peter Blaha Am 17.04.2020 um 21:36 schrieb Pavel Ondračka: Not directly related to this thread, but since reports of this bug (and some others with known fixes) keeps reappearing, how about making a 19.2 (or 19.1.1) bugfix release (just 19.1 code + fixes from Gavins repo)? U

Re: [Wien] temperature dependent DFT (band, ...) calculations

tp://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...@theoche

Re: [Wien] Re： Re： Wien Installation

?0?2?0?2-- *??:*?0?2"Peter Blaha"; *:*?0?22020??4??17??(??) 4:59 *??:*?0?2"wien"; *:*?0?2Re: [Wien] Re?? Wien Installation Obviously it is where it says it in the error message: SRC_lapw1/param.inc Am 17.04.2020 um 10:56 schrieb : > T

Re: [Wien] Re： Wien Installation

last version, I think have a try to install this version at first. Sincerely yours --?0?2?0?2-- *??:*?0?2"Peter Blaha"; *:*?0?22020??4??17??(??) 3:39 *??:*?0?2"wien"; *:*?0?2Re: [Wien] Wien Installation You h

Re: [Wien] Wien Installation

heochem.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.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAI

Re: [Wien] GGA+U : error reading case.dmatup

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 WWW: http://www.imc.t

Re: [Wien] A suggestion about the hybrid functional

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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

ure? Regards Wasim On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: But in that case you will NOT get the splitting given in that paper, but an approximate eg/t2g splitting. The a1g (d-z2) orbital in V2O3 does NOT point towards an

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

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.ac.at http

Re: [Wien] Treating 4f states as core

behalf of Peter Blaha *Sent:* Tuesday, April 7, 2020 8:00 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Treating 4f states as core First of all you have to check your  :MMIxxx values. Are the Yb magnetic ??? Do they have opposite spin ?? Do the Fe atoms have opposite spin ?? I

Re: [Wien] Treating 4f states as core

0  1.00    0.0802  F ___ 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 Blaha Inst.Materials

Re: [Wien] bugfix - large number of bands in wien2wannier

Thank you very much for your report and fix. I'll include it in the next wien2k version. Bet regards Peter Blaha Am 03.04.2020 um 11:04 schrieb Jindrich Kolorenc: Dear developers, I observed (silent) crashes of wien2wannier for a large system (a supercell with an adatom on a surface).

Re: [Wien] phonon calculation

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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

e LDA calculation. Please let me know if you find with just one look. Thanks Wasim ___ 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] fold2Bolch - gfortran

ogy and >      > Nanoscopies for electrophotonic Devices IN2UB - Institute of >     Nanoscience >      > and Nanotechnology >      > >      > Departament d'Enginyeria Electrònica i Biomèdica - Universitat de >   

Re: [Wien] 3R crystal structure WS2 SCF problem

Definitely you MUST NOT shift atomic positions around without knowing what you are doing. I'm pretty sure your struct file is wrong, but you did not show it. Am 01.04.2020 um 17:10 schrieb Luigi Maduro - TNW: 0.4190 0.4190 0.4190 -- Peter Blaha Inst.Materials Chemistry TU V

Re: [Wien] fold2Bolch - gfortran

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

Re: [Wien] Bader

m.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

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

Thanks ___ 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] dos with mbj for a semiconductor & dos with GGA for a metal

chive.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.at

Re: [Wien] TELNES calculation

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] Force minimization, net magnetic moment

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] PES issues

41075 This is kinda unexpected as this is in fact a perfect cubic VN supercell (with single named atom for core-hole calculations, but no core hole yet in this case). Is the fitting working as expected? Best regards Pavel On Fri, 2020-03-13 at 14:14 +0100, Peter Blaha wrote: Daer Pavel, Tha

Re: [Wien] PES issues

s/Crosssections/cross.txt','old','formatted',0 23, 'pes.template', 'unknown','formatted',0<-- 24, 'valence.reconfig', 'unknown','formatted',0<-- On 3/13/20 2:14 PM, Pete

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