Re: [Wien] Optic program error for XMCD calculation of Fe3O4

ll be included. The new release should come today/tomorrow, unless I find some more problems. Peter Blaha On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03

Re: [Wien] error in running .machines file

___ 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] XSPEC Split question

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 ------ Peter BLA

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

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.f. Material

Re: [Wien] error in hub-U

.theochem.tuwien.ac.at <mailto: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 mailing list Wien@zeus.theochem.tuwi

Re: [Wien] Error in hub-U calculation

matted',0 21,'UB-8.5-5000.scforbup',  'unknown','formatted',0 50,'UB-8.5-5000.eeceup',    'unknown','formatted',0 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.a

Re: [Wien] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000

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.ac.at

Re: [Wien] how to set HDLO/LVNS value in batch mode

_ 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] error in running .machines file

__ 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] Fwd: XMCD_Optic_error

a-136119 ___ 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] printing Kohn-Sham orbitals

@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

Re: [Wien] NaN output in lapw3 17.1

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] Dense mesh calculation

ome steps in the diagonalization are independent on the number of eigenvalues. Regards, Lukasz On 5/15/2018 10:55 AM, Peter Blaha wrote: You can avoid the vector file by an option in case.in1. See UG On 05/15/2018 09:58 AM, Lukasz Plucinski wrote: Dear All, Could you let me know ho

Re: [Wien] some queries from 2Doptimization

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 FAX

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

: 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 FAX: +4

Re: [Wien] Convergence of magnetic moment

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-

Re: [Wien] Structure optimization

-- -- 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] mini with constraints?

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

Re: [Wien] Problems when trying to plot E vs c/a

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

Re: [Wien] error in symmetry step (not seen by sgroup)

need to be made too?  Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running   x symmetry. In init_lapw in batch mode, the error is catched automatically and init stops, while in the step-by-step initialization you are supposed to

Re: [Wien] Quantization axis for orbitals

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. Material

Re: [Wien] error in symmetry step (not seen by sgroup)

r of the CFW 100% program 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 MAILI

Re: [Wien] Dense mesh calculation

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

Re: [Wien] Finite temperature DFT: electronic free energy

s.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...@theochem.t

[Wien] Wien2k workshop

-- 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] About the second harmonic generation within 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 -- P.Blaha -- Peter BLAHA

Re: [Wien] O2 in triplet state?

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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

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: +43-1-58801-16

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

ent Cd3As2 structure, but I still get the same error. Is there any other parameter I should change? Thanks, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Monday, April 23, 2018 8:57 AM

Re: [Wien] O2 in triplet state?

y of O2 and O taking care of occupancy of P orbitals. Please let me know what additional information I can provide. thank you very much for a big help. Chin S. On Monday, 23 April, 2018, 10:32:22 AM IST, Peter Blaha wrote: This is the configuration for a spin-polarized O atom. An

Re: [Wien] AFM calculations

mentioned in the FAQ page under *Calculations of cohesive or formation energies <http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html>*? Thanks very much for your time. Kind regards. */Lawal /* On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha wrote: W

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX

Re: [Wien] AFM calculations

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] O2 in triplet state?

@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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

RCH 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] 'LAPW2: semicore band-ranges too large error' for spin-orbit 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 -- P.Blaha ------

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://ww

Re: [Wien] LAPW2 error with spin orbit coupling

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 -- P.Blaha ----

Re: [Wien] Symmetry points in band structure

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] Magnetization axis, SOC, and rotation

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

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

__ 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] construction of super cell for AFM calculation

@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

[Wien] wien2k workshop, June 12-16

College is proud to organize this WIEN2k workshop from June 12 to 16, 2018 and welcomes all participants. Fazel Tafti Boston College, USA -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

Re: [Wien] Error in structure file of a cubic NiTiSn generated by calLa_Pre program

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.tuwi

Re: [Wien] Band structure and Dos contradiction of an alloy

n 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] Ce 4f open cores

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://w

Re: [Wien] Format of CASE.qtl file/band-character comparability

ers already contain sums amongst themselves. In the -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43

Re: [Wien] Component of spin polarization

re if WIENncm is going to solve this problem. Thanks, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Wednesday, February 28, 2018 4:26 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Component of

Re: [Wien] Component of spin polarization

-- 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] Extra vertical lines in bandstructure in spaghetti

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: +43-1-58801-165982 Email: bl...@theochem.tu

Re: [Wien] How to approximate the value from wien2K

Thank's for the nice summary. It contains a lot of hints how to proceed and calculate the necessary quantitites. It would be very valuable if one of the users who is interesting in these quantities contributes his scripts/modifications/workflow to make them generally available. Peter

Re: [Wien] Fwd: wannier functions

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-1060 Vie

Re: [Wien] What RKmax and k-points I should take for the 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. Materials

Re: [Wien] What RKmax and k-points I should take for the system LiGaTe2?

.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] Possible makefile bug in 17.1

ILING-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

[Wien] wien2k workshop

all participants. Fazel Tafti Boston College, USA Web: www.fazeltafti.com -- -- 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] a note on lattice parameter optimization

s5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=z2imeuRA6sJvWdqAkT6cOQmIr4m1WaEPLeB9V35U0-s&s=w_-ZCOm-zUhiAwUC0G7770aAu5wVXRuY4YyZZys13q4&e=> ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoche

Re: [Wien] on use of FFTW3 in MKL

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] Magnetocrystalline anisotropy

I attach for lapw2 the modified l2main.F and two additional subroutines. (change the Makefile and add these 2 routines). Peter Blaha On 01/16/2018 12:10 PM, Xavier Rocquefelte wrote: Dear All Finally the problem is not completely solved. More precisely, when we are doing GGA+SO calculations

Re: [Wien] Wien2k workshop 2018 ?

a great opportunity for beginners to get familiar with a powerful but complex package like WIEN2k. Best regards Peter Blaha Am 26.01.2018 um 18:31 schrieb Ilias Miroslav, doc. RNDr., PhD.: Dear Professor Blaha, please would you organize the Wien2k worshop also in this year 2018 ? If yes, will

Re: [Wien] Optimization convergence for phonon calculations.

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] Charged cells using hybrid functionals

ults seem to be good. Should I be more careful about them (or, even worse, not trust them)? Best regards, Marcelo On 24 Jan 2018, at 16:35, Peter Blaha wrote: We are working on this and probably I can send a fix very soon. The decomposition of E-tot into kinetic, coulomb and xc Energy (

Re: [Wien] Charged cells using hybrid functionals

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW

Re: [Wien] Error while running the command ./siteconfig_lapw during installation of WIEN2k code

Try to replace in the first line of siteconfig_lapw the "csh" with "tcsh" On 01/23/2018 11:16 AM, Sourav Dey wrote: Dear Prof. Peter Blaha,    I have already installed tcsh in Ubuntu.  When I typed the command "tcsh --version" to know the version of tcsh I am

Re: [Wien] Error while running the command ./siteconfig_lapw during installation of WIEN2k code

Sourav Kumar Dey Senior Research Fellow Applied Nuclear Physics Division Saha Institute of Nuclear Physics Kolkata-700064 Tel.:033 2337 1337/1333(lab) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Magnetocrystalline anisotropy

/2018 à 08:03, Peter Blaha a écrit : Just a few comments: In many posts to this topic I saw the   -c  switch. This is not necessary and prone to errors. Don't use   -c . It will be done automatically. I think, the orb program reads   case.dmat* files, and produces case.vorb* files. It i

Re: [Wien] Magnetocrystalline anisotropy

AX and kmesh without SO we do : x lapw1 -up -c -orb x lapw1 -dn -c -orb And for the different magnetization directions we do: x lapwso -c -up  -orb x lapw2 -so -up  -c x lapw2 -so -dn  -c Le 16/01/2018 à 16:58, Peter Blaha a écrit : Hups: If this is true, you are counting the orbital pot

Re: [Wien] Magnetocrystalline anisotropy

-so -dn  -c Such a procedure was working nicely in previous WIEN2k versions. Best Regards Xavier Le 16/01/2018 à 16:34, Peter Blaha a écrit : Hallo Xavier, Looks rather strange. Eventually I would have expected problems both, in 16.1 and 17.1 (but not 14.2) due to the off-diagonal density

Re: [Wien] Magnetocrystalline anisotropy

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://

Re: [Wien] zigzag potential (remaining questions)

ex.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] zigzag potential (remaining questions)

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] Fwd: case.insp for -sp case

                                      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 <mailto:bl...@theochem.tuwien.ac.a

Re: [Wien] Fwd: case.insp for -sp case

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: +43-1-58801-165300

Re: [Wien] zigzag potential interpretation

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http:/

Re: [Wien] zigzag potential interpretation

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] issue in getting parameters from tetragonal optimization

___ 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] BAND-PLOT BUG

c.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 Vi

Re: [Wien] Large oscillations in total energy

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: +43-1-58

Re: [Wien] Wavefunction above Fermi energy and normalization

which are worth looking at, I would be please to hear from you ! Thank you again for your help and suggestions, Best regards, Leandro *From:* Wien on behalf of Peter Blaha *Sent:* Monday, December 4, 2017 6:31:50 PM *To

Re: [Wien] Regarding Restart of NMR Calculations

7 09:10 AM, sandeep Kumar wrote: Dear Dr. Robert Laskowski and Prof. Peter Blaha, I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a compound. Due to power shutdown, my calculations stopped. But some part of calculations has completed. I have nmr_q0, nmr_pqx, nmr_pqy direc

Re: [Wien] Wavefunction above Fermi energy and normalization

might have answered in a not-proper way since I had not received the mail (I did not pay attention that my account was disabled for the reception of the mail ...). Sorry for the inconvenience (now it is enabled). Peter Blaha <https://www.mail-archive.com/search?l=w

Re: [Wien] Wavefunction above Fermi energy and normalization

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] Spin changes

-- -- 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] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

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.a

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

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Re: [Wien] (rotation+translation matrix)

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.tuw

Re: [Wien] how to extact...Parabolfit needs small change

n.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 -- Pe

Re: [Wien] how to extact...Parabolfit needs small change

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

Re: [Wien] Question Regarding NMR Calculations and Nuclear quadrupole coupling Constant

This is a question to NMR-experimentalists. They usually know how they obtain the CS and quadrupol splitting from their experimental data. I don't think the quadrupole moment influences the value of the CS. On 11/22/2017 11:24 AM, sandeep Kumar wrote: Dear Professor Peter Blaha and Dr. R

Re: [Wien] LAPW2: semicore band-ranges too large [QTL-B] error

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] MAE calculation-lack of the same symmetry like crystal structure.

/2017 04:59 PM, Jin Cao wrote: Dear Prof. Peter Blaha and wien2k users, excuse me for seed this message twice again because this problem is so important for me and I am very very very looking forward for your reply!!! I try to calculate the MAE of two-layer Co2FeAl film with total energy

Re: [Wien] warning show during scf cycle. (WARNING: VX .gt. +1.0)

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

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

00 Z=0. > MULT= 1 ISPLIT= 2 > Ni NPT= 781 R0=0.5000 RMT= 2.32Z: > 28.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 &

Re: [Wien] IFFT-parameters and Ef in in1

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] QTL WARN differ between lapw2 and lapw2 -qtl

n.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] qtlb erro of Ba

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...@theochem.tu

Re: [Wien] O2 molecule continue (rmt issue)

hem.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

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