Re: [Wien] Error during NMR calculations

, communication error, ...) cd nmr_q0 lse and check the error (or output1_* files). If it was a temporary system failure, all you need is to restart the job. On 09/11/2018 05:10 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha and WIEN2k Users, I got an error when I was trying to calculate

Re: [Wien] Three questions

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 ------ Peter BLAHA, I

Re: [Wien] Regarding qtl-B error during calculations

Of course, you do it for all your P atoms. On 09/07/2018 02:12 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha, Thank you very much for quick response. I have a doubt. Actually, I have 6 P atom in case.struct and all P atom has -0.73 for the LO-energy of the P atom. So, should I change

Re: [Wien] Regarding qtl-B error during calculations

e.in1 and put -2.1 instead of -0.73 for the LO-energy of the P atom. After selfconsistency has been reached, check where the P-s eigenvalues are and eventually "correct" the case.in1 file. Regards On 09/07/2018 12:48 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and  WIEN

Re: [Wien] SCF Cycle stops; if: event not found

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

Re: [Wien] optics broken symmetry

   1 On 2018-09-05 06:10, Peter Blaha wrote: Dear Oleg, I looked into the problem and unfortunately I can offer only a partial solution. I confirm that: a) The scf cycle gives identical results with or without broken symmetry. b) The optics gives "wrong" results with broken sy

Re: [Wien] Defining K-path for Triclinic Materials

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] optics broken symmetry

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] optics broken symmetry

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

Re: [Wien] WIEN2k executables dependencies

such file or directory Maybe it will be fixed with the new set of executables you have mentioned. Regards, Jose Peter Blaha <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Peter+Blaha%22>Tue, 28 Aug 2018 06:34:51 -0700 <https://www.mail-archiv

Re: [Wien] WIEN2k executables dependencies

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

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

uwien.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, I

Re: [Wien] Dense mesh calculation

ne large output file? Best, Lukasz ___ 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] how to use optB88-vdW with wien2k-18.1 (fwd)

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

Re: [Wien] Isplit value in qtlfile and struct file

ISPLIT in the qtl file means "nothing" (is not used). Important are the comments on the right side: tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz And the number of columns in the qtl file should match this comments. On 08/13/2018 10:51 AM, BUSHRA SABIR wrote: Prof. Peter Blaha a

Re: [Wien] Error in Fermi surface for GGA+U+SOC 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

Re: [Wien] Error in Fermi surface for GGA+U+SOC 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.wien2

Re: [Wien] RLO and SO for Cs based compound

-- 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

Re: [Wien] The K-vectors in Angstorm inverse

/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] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

en.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

[Wien] wien2k_18.2

/updates Regards -- 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] optics program for DFT+eece calculation

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] Regarding supercell

NG-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: +43-1-58801-1

Re: [Wien] empty scf2up file -ELECTRON DENSITY

://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] compilation problems in the new pes module

by that and you should always check if the results make ense when comparing total and partial DOS and the PEW spectra (together with the printed cross sections). Be careful with results with PES. On 07/11/2018 11:49 AM, Pavel Ondračka wrote: On Wed, 2018-07-11 at 08:41 +0200, Peter Blaha wrote: PES

Re: [Wien] crash with -it

://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 Chemistry

Re: [Wien] compilation problems in the new pes module

PES is for valence PES. Ti 3s and 3p are "core" states (from the chemists point of view). You should specify the PDOS as I said before: Use configure_int total 1 s,d 2 s,p Regards Am 10.07.2018 um 22:48 schrieb Pavel Ondračka: -- Původní e-mail -- Od: Peter Blaha

Re: [Wien] empty scf2up file -ELECTRON DENSITY

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

Re: [Wien] compilation problems in the new pes module

___ 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] compilation problems in the new pes module

ter Blaha wrote: Thanks for the report. See inlined comments. PS: Unfortunately, when I looked into the code, I saw it is in terrible shape. It mixes real*4 up to real*16 variables randomly and has a couple of unclear things in it (for instance just before calling spline.... Peter Blaha

Re: [Wien] compilation problems in the new pes module

Thanks for the report. See inlined comments. PS: Unfortunately, when I looked into the code, I saw it is in terrible shape. It mixes real*4 up to real*16 variables randomly and has a couple of unclear things in it (for instance just before calling spline Peter Blaha I'm interested

Re: [Wien] Error

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

Re: [Wien] Orbital character: along which axes?

@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] 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 (

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