Re: [Wien] NOMAD and Wien2k

gards Pavel ___ 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] finding density of states for individual bands

ARCH 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 Phone: +43-1-5

Re: [Wien] .machines for several nodes

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] format of case.klist_band

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] delays in parallel work

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.wi

Re: [Wien] LAPW1 error

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: +43-1-58801-16

Re: [Wien] Wien post from l...@sz.tsinghua.edu.cn

-0.78 0.0010 CONT 1 10.30 0. CONT 1 ... (Repeat the 2 changes (3 --> 2; and deleting one line for all atoms) Regards -- P.Blaha -- Peter BLAHA, Inst.f. Materi

Re: [Wien] external magnetic field using orb with spin-orbit interaction

out runsp_c_lapw at all, maybe there is a difference. Sincerely yours, Mikhail Nestoklon Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha : You miss the physics of spin-orbit interaction. Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber). T

Re: [Wien] external magnetic field using orb with spin-orbit interaction

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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Che

Re: [Wien] How to set a specific spin state

eus.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

Re: [Wien] BoltzTrap

en 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 BLA

Re: [Wien] BoltzTrap

_ 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

Re: [Wien] Option 8 in x optimize

there any way to solve/overcome the problem? Thanks Best regards S. Blanco-Canosa -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] To count the no. of atom if occupancy is 0.5 - reg

ly clarify the doubt. Thanks in advance. Regards, Viswa. -- ------ 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] Occupying high energy states without FERMI error

ilman/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] ssh command in Wien2k scripts

__ 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.f. Material

Re: [Wien] hyperfine field anisotropic of Li in battery materials

Hi, As I mentioned before, I think you have to use the nmr package can calculate the orbital part of the NMR shift tensor. This contribution is a full 3x3 tensor and you can get the anisotropy. Regards Am 11.09.2020 um 07:58 schrieb 林敏: Dear Dr. Peter Blaha, Thanks for your kind response

Re: [Wien] hyperfine field anisotropic of Li in battery materials

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.at WWW: http://www.imc.tuwien

Re: [Wien] LAPW1 doesn't show error in parallel calculation

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 Wed, Sep 9, 2020, 06:48 Lyudmila Dobysheva <mailto:lyuk...@mail.ru>>

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

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