Re: [Wien] orbital charge density

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] Memory in the k-parallel method exceeds NMATMAX ?

dex.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/

[Wien] wien2k_18

superior results - Many bug fixes, which where discussed in the mailing list over the last year (and more ...) A complete list of changes is given at http://www.wien2k.at/reg_user/updates Regards P

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

will 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) 03:34, Peter

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 BLA

Re: [Wien] XSPEC Split question

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] Optic program error for XMCD calculation of Fe3O4

that is in the 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

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. Materials Che

Re: [Wien] error in hub-U

t: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at

Re: [Wien] Error in hub-U calculation

ve.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wie

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

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 -- 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

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 Vien

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

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 FAX: +43-1-58801-1

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

_ 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] 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

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-10

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

Re: [Wien] Quantization axis for orbitals

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] error in symmetry step (not seen by sgroup)

Cryst A ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html --

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

[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?

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] 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

structure, but I still get the same error. Is there any other parameter I should change? Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuw

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 <pbl...@theochem.tuwien.ac.at> wrote: This is the configuration f

Re: [Wien] AFM calculations

)* as 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

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

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

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

Re: [Wien] Non-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://www.imc

Re: [Wien] LAPW2 error with spin orbit coupling

ien.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] 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

t/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] [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.tuwien.ac

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

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] 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://www.im

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

tain sums amongst themselves. In the -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982

Re: [Wien] Component of spin polarization

if WIENncm is going to solve this problem. Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Wednesday, February 28,

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

ww.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: +43-

Re: [Wien] How to approximate the <I^2> 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 Blaha

Re: [Wien] Fwd: wannier functions

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: +43-1-588

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?

chem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58

Re: [Wien] Possible makefile bug in 17.1

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

[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

4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=z2imeuRA6sJvWdqAkT6cOQmIr4m1WaEPLeB9V35U0-s=w_-ZCOm-zUhiAwUC0G7770aAu5wVXRuY4YyZZys13q4=> _______ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] on use of FFTW3 in MKL

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

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 ?

) It is 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

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

be more careful about them (or, even worse, not trust them)? Best regards, Marcelo On 24 Jan 2018, at 16:35, Peter Blaha <pbl...@theochem.tuwien.ac.at> 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

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

uclear 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 the MAILING-LIST at: http://www.mail-archive.co

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

Re: [Wien] Magnetocrystalline anisotropy

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 potential twice ! -orb

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://www.imc.t

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://www.wien2k.at WWW: http://www.imc.t

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://www.w

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...@theoc

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

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

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

//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

Re: [Wien] Large oscillations in total energy

@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] 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 <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blah

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 d

Re: [Wien] Wavefunction above Fermi energy and normalization

eandro Salemi P.S. : I 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/sear

Re: [Wien] Wavefunction above Fermi energy and normalization

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] 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

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

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: +43-1

Re: [Wien] (rotation+translation matrix)

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

Re: [Wien] 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 Chemis

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

//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: +43-1-58801-165982 E

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. Robert

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)

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] QTL WARN differ between lapw2 and lapw2 -qtl

> 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 > ``` > &g

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

eus.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

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

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

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