Re: [Wien] Regarding the electronic properties of band gap of super cell

LING-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: +43-1-58801-16

Re: [Wien] Volume optimization of Sulphur

ve.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] confusion with GGA+U and mbj

://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

Re: [Wien] LDA+U, spin up and down

Lu; 0.3 is much too large. _ 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 Thu, Mar 5, 2020, 03:02 Peter B

Re: [Wien] LDA+U, spin up and down

    =   -0.28291 case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.29177 case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -4.01690 (Fe) Sincerely Ali *From:*Wien on behalf of Peter Blaha *Sent:* 04 March

Re: [Wien] LDA+U, spin up and down

@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] I want some clarification about Download Area User name and Password

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: +43-1-58

Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

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.wien2k.at W

Re: [Wien] Query regarding space group of a 2*2*2 supercell

_ 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] Query regarding space group of a 2*2*2 supercell

__ 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 -- --------

[Wien] WIEN2k paper for citation

-- 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

[Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

It is a bit tedious, but of course you can always run x lapw2 -so -up -all emin emax x lapwdm -up -so and set emin emax such that only one eigenvalue is included. Forwarded Message Subject: Re: [Wien] Components of spin momentum in crystal coordinate system Date: Thu, 20

Re: [Wien] Components of spin momentum in crystal coordinate system

-- 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] Error in lapw1 or lapw2, frequently

their positions on their own. After that you can (manually) change c, repeat the force optimization and and find the optimal c. On 2/16/20 5:40 PM, hajar.nejatip...@yahoo.com wrote: Dear Peter Blaha and Laurence Marks thank you so much for your help. (1) I structed my structure in this

Re: [Wien] NMR chemical shift calculations

://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] Error in nlvdw

__ 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.Bla

Re: [Wien] Error in lapw1 and lapw2, frequently

ochem.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

Re: [Wien] Problem in x-optic

file or directory 145.7u 3.8s 1:48.68 137.6% 0+0k 5932576+404504io 35pf+0w Kindly suggest the solution. Best regards! _______ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARC

Re: [Wien] inversion vs time reversal

) is "odd"; (sin (k r) .ne. sin (k -r)), we know that this term must vanish and we can replaceexp**(i k r) by cos (k r) and this is purely "real". Looking forward to your reply. Sincerely, Jasmine. *From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at> *

Re: [Wien] inversion vs time reversal

-- 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] Continue from my previous mail on Ghostband error

e sites. On Tue, Feb 4, 2020 at 9:25 AM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: Does the problem happen in the first scf cycle or later on ??? If it is later, make sure :NEC01 is ok in the scf fle. Check ca

Re: [Wien] Continue from my previous mail on Ghostband error

IST 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: +43-1-58801-165

Re: [Wien] Volume optimization

ing 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] HUMO LUMO

rchive.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

[Wien] WIEN2k workshop

the other way to WIEN2k. More information can be found at www.wien2k.at. Registration is not yet open, but I'll announce it when we are ready. Best regards Peter Blaha -- P.Blaha ---

Re: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

and k-mesh and lvns 6 or even 8, and LM expansion to 8 or 10, GMAX=30, ...) On 1/31/20 11:21 AM, 林敏 wrote: Dear Prof. Peter Blaha, Yes, I am calculating the Li+/Na+ NMR shifts in cathode of battery materials (usually transition metal oxide). Of course, most of Li+/Na+ NMR shifts is dominate

Re: [Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

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.tu

Re: [Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

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.at

Re: [Wien] something about the density matrix

cause it wrong. I will use WIEN2k_19.1 to do the same thing, If I still have problem, I will let you know. Thank you very much! Regards, Jasmine. *From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at> *Sent: *Thursday, January 30, 2020 8:28 PM *To: *wien@zeus.theochem.tuwie

Re: [Wien] something about the density matrix

Are you using the most recent WIEN2k_19.1 version ?? (Previous versions could have had some bug). If yes, Please send me the struct file (to my private email) and I'll try to verify (and fix) the problem. Regards Peter Blaha On 1/30/20 1:16 PM, 姜若诗 wrote: Yes, everything is right, bu

Re: [Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

laha ------ 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_B

Re: [Wien] "LAPW2: semicore band-ranges too large" error in LSDA+SO

I am getting the same error if I choose the magnetization axis 1 0 0. With regards, Dibyendu On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: I suggest you move the saved lsda calculation (no so) to a new directory, restore it and

Re: [Wien] Ce does not converge

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] Ask for help

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, TU Vienna, A-1

Re: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

. Peter Blaha, Thank you very much for your reply. Very sorry for confusing you. Here, the paramagnetic system, I mean the open shell system or spin polarize calculation, specifically is transition metal oxide, which usually are insulator/semiconductor. From your reply, I still suppose that x_nmr

Re: [Wien] Ghost band error in SnS2 continued....

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] Ghost band error in SnS2 continued....

nobody else has thought" Albert Szent-Gyorgi ___ 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] allocating number of cores to a job

us.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] "LAPW2: semicore band-ranges too large" error in LSDA+SO

t 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,

Re: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

_ 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

Re: [Wien] Parallel execution

-- 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

Re: [Wien] plane wave exhausted error

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

Re: [Wien] Decomposition of Density of States

oxygen. I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use. -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Inverse spinel to normal spinel structure transformation in wien2k

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

Re: [Wien] something about density

Sorry, my answer was to another thread and I gave a wrong one here. When you plot DOS or bandstructure in Ry it gives the "correct" E-scale. No shift required. Only when plotted in eV, all energies are with respect to EF=0.0 eV. On 1/13/20 10:49 AM, Peter Blaha wrote: No, n

Re: [Wien] something about density

to the energy window in bandstructure to be the final correct answer? Best, Jasmine *From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at> *Sent: *Monday, January 13, 2020 12:01 AM *To: *wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at> *Subject

Re: [Wien] something about density

-- -- 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] GLLB-SC

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

Re: [Wien] density matrix is not positive

convergence? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-04 11:50, schrieb Peter Blaha: I repeated your calculations. Yes, intermediately I also got these density matrix warnings, but NOT

Re: [Wien] density matrix is not positive

und we are looking for. However, it seems that it should be an insulator when close to 0K. That is why I find the 4f states crossing Ef very troublesome. Yes, it is a strange material, I guess I just have to go deeper. Fan On Sat, Jan 4, 2020 at 6:50 PM Peter Blaha <mailto:pbl...@theochem

Re: [Wien] density matrix is not positive

at about the 20th cycle and persisted. With regards. 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 -- ----

Re: [Wien] wien2venus.py for non-cubic crystallographic system

.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,

Re: [Wien] density matrix is not positive

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

Re: [Wien] Accept and Deny in w2web configuration

Thank you very much. Your fix is ok and seems to work. On 12/26/19 11:42 AM, Martin Kroeker wrote: $i =~ s/\*/0/g; -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry

[Wien] Ghost band error found in LAPW2

Hi, From where is your structure ??? It has a composition of 8x( VPO_4 Na_2F_1.5), which does not look right. The first 8 Na atoms have very short unphysical Na-Na distances and many Bond-valence sums are too large. I guess the structure has at least 4 Na atoms too much. -

Re: [Wien] Band gap calculation

hem.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] Fwd: Fwd: Band Edge position

gards Subhasis On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: This is not such a simple task. You will have to create a supercell simulating the interface between the two materials. The answer can change depending how you form the i

Re: [Wien] Fwd: Fwd: Band Edge position

one shall we use. I've one more query, does absolute electronegativity of a material (semiconductor) changes with its crystal structure type (like bcc, fcc)? Looking forward to your reply. Thank you and best regards Subhasis On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha mailto:pbl...@theoch

Re: [Wien] Wien2k 19.1 with linux+gfortran benchmarks

___ 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] more on LAPW2 weight and Fermi

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] All cpus are not running for a single 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 -- P.Blaha ------ Peter BLA

Re: [Wien] error in elastic constants

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-10

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

n how to spot this kind of problem in the calculations of non-trivial material with few atoms? Sincerely yours, Mikhail Nestoklon Понедельник, 9 декабря 2019, 19:02 +03:00 от Peter Blaha : Hi, Fist of all: The RLOs (p-1/2)-LOs were originally designed to improve the SO splitti

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

thout the RLO the SO splitting is 0.092, so still better than the "bad" calculation. Eventually one can avoid this switching back to LAPW for the Pb-p states. Peter Blaha On 12/9/19 3:30 PM, Mikhail Nestoklon wrote: Dear Dr. Tran, Thank you for the suggestion. Indeed, for CsPbCl3 I

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

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. Materials Chemistry

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

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] LDA+U calculations at with U at selected atoms

.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/tc_

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

___ 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] Upgrade to WIEN2k_19.1_lapw2_error

** thanks, A. Kumar ___ 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] MPI parallelization failure for lapw1

ive.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

[Wien] Fwd: Re: Spin-orbit coupling SCF not converging

It is certainly TETRA. Your BZ is a 2D BZ. You have only ONE kz value, which means all your "tetrahedra" are actually triangles and this is a highly degenerate situation. Even worse is SO coupling, because in a non-spinpolarized calculation all eigenvalues are "doubled", i.e. even more degener

Re: [Wien] Spin-orbit coupling SCF not converging

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] Spin expectation values

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.

Re: [Wien] Beween non spin polarized and spin polarized calculations

//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

Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

T 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...@theochem.tuwien.a

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

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...@theochem.tuwien.ac.at

Re: [Wien] error in elastic calculation

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.ac.at

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

-- 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] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

us.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 Chemist

Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

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/tc_b

[Wien] Bug for RLOs (relativistic LOs) in lapw2

modified atpar.F is attached. Copy it into SRC_lapw2 and recompile using make complex cp lapw2c .. Regards -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

: 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] B3LYP calculation

m/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.a

Re: [Wien] cannot touch '/optics.symmat': Read-only file system

ed (the symmat files are already local and not on a remote node in $SCRATCH). I attach a patched opticpara_lapw script. Regards Peter Blaha On 11/14/19 4:01 AM, Oleg Rubel wrote: Dear Wien2k community, I run into a problem when performing optics calculations in parallel mode (not MPI), hyb

Re: [Wien] Bandstructure with SOC

-p) and probably also x spaghetti -so -dn (at least when you do fat bands). -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email:

Re: [Wien] Beween non spin polarized and spin polarized calculations

://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] Band structure sensitivity to RMT reduction

tml ___ 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] wien2k installation: XSEDE

x27;`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines

Re: [Wien] Error in initialization step for Si example

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

Re: [Wien] fails in the banstructure plot

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 Phone

Re: [Wien] Error while treating Sm 4f states as core

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

Re: [Wien] case.inop file

@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

Re: [Wien] Main contributions to the Vzz

s.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 ------ Peter BLAHA, Ins

Re: [Wien] Reg: Error in irrep step in FM case

parameters. Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1 versions: make; make complex and in mpi case: make rp; make cp Thanks for the report Regards On 10/16/19 12:12 PM, Peter Blaha wrote: I can only try to reproduce your problem. Please send me your struct

Re: [Wien] Reg: Error in irrep step in FM case

ARCH 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.

Re: [Wien] SCF Cycle's problem at WIEN2k 19.1

___ 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] "Local rotation matrix not orthogonal" in wplotc

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.

Re: [Wien] runafm_lapw ver 19.1

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.

Re: [Wien] Re. using GAP2 to perform GoWo on Half-metallic Heusler alloys

://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] SOC Error

chive.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 Email: bl...@t

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