Re: [Wien] QTL quantization axis for Y_lm orbitals

rdinate frame to get the new z-axis along the experimental light direction (I think might be tedious but quite elementary, I think this is what QTL does). Best, Lukasz On 2023-01-16 18:38, Peter Blaha wrote: Hi, In lapw2 there is an input option ALM (use   x lapw2 -alm), which would write the

Re: [Wien] QTL quantization axis for Y_lm orbitals

|A|^2 and |B|^2, and we can plot these to e.g. get the "fat bands", i.e. the orbital character of the bands. But in general A and B are complex numbers, can we output them before they are squared? Best, Lukasz On 22/12/2022 18:12, Peter Blaha wrote: Subject: Re: [Wien] QTL q

Re: [Wien] Error while performing elastic constant calcution

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 Chemistry,

Re: [Wien] lapw1

rtran. If you don't learn to read and understand the messages from the various programs, I'm not convinced you will master WIEN2k. -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-16

Re: [Wien] lapw1

r further reference. -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://

Re: [Wien] lapw1

stinfo/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 Email: peter.bl..

Re: [Wien] lapw1

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

Re: [Wien] question about applying electric field in wien2k

@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-1060

Re: [Wien] help NaN error

But after installation, it changes the FORTRAN programs (when you recompile all of them), but not your data. On Tue, 3 Jan 2023 at 19:02, Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: You did not read my previous email completely, or at least did not answer

Re: [Wien] help NaN error

les have same thing so how can i say my previous work or steps are wrong? at this time this is not working  there is Not a number (NaN) problem. On Tue, 3 Jan 2023 at 17:35, Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: We (you) have first to find out if this is the fir

Re: [Wien] help NaN error

.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: htt

Re: [Wien] confusion regarding band structure of Graphene

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienn

Re: [Wien] Question about TiC / -ec and -cc

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 Email: peter.bl...@tuwien.ac.at

Re: [Wien] QTL quantization axis for Y_lm orbitals

... > PS: where can I find the "QTL - technical report by P. Novak"? I don't > see it on WIEN2k website. This pdf file is in SRC_qtl. Regards Peter Blaha Am 22.12.2022 um 17:52 schrieb pluto via Wien: Dear All, I would like to calculate orbital projections for the Y_lm basis (spher

Re: [Wien] AMD and oneapi for wien2k

Dear wien2k users, If somebody has WIEN2k running on a recent AMD-cpu, I would appreciate when you run our (serial) benchmark (see www.wien2k.at/hard+soft) and send me the results. PS: The same is of course true if you have a recent Intel I9, I7 or Xeon cpu. Best regards Peter Blaha Am

Re: [Wien] mixer crash

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: +43-158

Re: [Wien] Fwd: parallel case.vector and qtl

nglist). Often your problem has been found previously and usually was also solved there. PPS: Unfortunately the description of L23 spectra of TMOs (like anatase) will not be great. You will never get the correct branching ratio in conventional DFT (even with core holes) calculations. See

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -#!/bin/tcsh -f set file= `pwd` set

Re: [Wien] Bug in QTL WIEN2k 21.1

ntical eigenvalues). However, you do not have -kx in your k-mesh. If you reduce your symmetry to P1 (and also do not use time inversion in   x kgen -so) you should produce a "full" k-mesh. In this case it should probably identical (if there is no bug). Regards Peter Blaha Am 23

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

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

Re: [Wien] Problems of calculating the effective U and setting shift during the supercell procedure

. There is no need to run Fe3Al in a P lattice which is 4 times as large. However, you can use supercell to generate from the FCC lattice a primitive cubic one (P) and a 1x1x1 supercell. This would contain 12 atoms and is probably big enough. Best regards Peter Blaha Dear WIEN2k experts

Re: [Wien] HF with HDLO?

Hi, No, HDLOs do not work with the hf module. You can use a HELO (high-energy LO) instead, but be careful with the setting of its energy parameter. I'll mention it in the UG and put a stop in the scripts. Best regards Peter Blaha Am 16.11.2022 um 11:48 schrieb Mikhail Nestoklon via Wien

Re: [Wien] Semicore band ranges too large

e.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www

Re: [Wien] Bandstructure calc. with polarization and SO

G-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 Email: peter.bl...@tuwien.ac.atWIEN2k

[Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

sence: when symmetry (or better: the bravais lattice) changes, you should either not include the e=0 case in the analysis or run the e=0 case as I indicated above. PS: With a struct file, maybe the developer of IRestast could play around Best regards Peter Blaha - Von

Re: [Wien] Bader charge

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] About increment of K-points after convergence achieved with less no. of K points

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

Re: [Wien] ELF

lt;https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file>". Sincerely yours, Reyhaneh Ebrahimi On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: Sorry: the links should be:  SnSe, not SnGe http://www.wien2k.at/Deposi

Re: [Wien] ELF

Sorry: the links should be: SnSe, not SnGe http://www.wien2k.at/Depository/SnSe-f.png http://www.wien2k.at/Depository/SnSe-g.jpg http://www.wien2k.at/Depository/SnSe-t.png Am 04.11.2022 um 15:27 schrieb Peter Blaha: Your picture for SnSe is probably in a different plane as compared to the 4

Re: [Wien] ELF

yours Reyhaneh Ebrahimi On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: Good to hear that this has been resolved. PS: I just did a SnSe calc. and compared with the VASP paper. Similarly, very good agreement in the interstitial, whi

Re: [Wien] ELF

, Kateryna On 2022-11-02 12:21, Peter Blaha wrote: [CAUTION: Non-UBC Email] My result looks like the attached picture. I do get 0.8 in the core region of Ni, but not larger than that. It is probably similar than yours. I have no idea why it is different from QE, except maybe that these are pseudopote

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Thanks for the report. This is a bug in runfsm_lapw for complex calculations (no inversion). The setting of tau and vresp is done only in case of inversion symmetry. The attached file should fix it. Copy it into $WIENROOT. Regards Peter Blaha Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR

Re: [Wien] ELF

in ELF that the two codes give? For example, at 0.5,0.5,0 the wien2k value is ~0.22 and the QE value is ~0.43. Thank you, Kateryna On 2022-10-28 04:43, Peter Blaha wrote: [CAUTION: Non-UBC Email] Dear Kateryna , In fact, I found a big difference between create_elf   and x lapw0

Re: [Wien] Spin-polarized state not really spin-polarized

eus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.a

Re: [Wien] Number of orbitals in spin-polarized hybrid calculation

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

Re: [Wien] ELF

reasonable (but not perfect), but I've not converged my calculations. Thanks for the report Peter Blaha >I attach a pdf showing the differences. Also attached are my wien2k >struct file and quantum espresso input file. >Both calculations were done without spin polarization and using PBE

Re: [Wien] ELF

expression presented in the manual seems to be different from that in A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990). Also, the ELF from wien2k is very different from the ELF calculated in Quantum Espresso, at least in the case of NdNiO2. Thank you, Kateryna On 2022-10-22 03:29, Pet

Re: [Wien] ELF

calculations. Sincerely yours, Reyhaneh Ebrahimi On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: In principle there are 2 ways how to calculate ELF. The "old" way was to calculate ELF directly in lapw0, but this leads to

Re: [Wien] ELF

theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”, should we also select 38 in “case.in0” and replace “NR2V” with “R2V” for our ELF calculations? Sincerely yours, Reyhaneh Ebrahimi On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: The EL

Re: [Wien] ELF

n.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: +43-1-5880

Re: [Wien] strange behavior of QTL's

s not easy to converge. Peter Blaha Am 13.10.2022 um 14:53 schrieb Lyudmila Dobysheva via Wien: Dear all, I calculate systems with f-electrons, and have noticed some strange convergence during the cycles (not once and not in one system). In the first, second, forth iterations the filling of t

Re: [Wien] Optical properties

e, Sep 27, 2022 at 2:42 PM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: > Dear all, > I will appreciate some clarifications on the calculation of optical > properties of half metal in which the majority (spin up) channel is > semiconducting an

Re: [Wien] Optical properties

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vie

Re: [Wien] Clarification on Magnetic Anisotropy Energy calculations

-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] About Phonon calculations

c.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 E

Re: [Wien] About phonon calculation

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: +43-1-5880

Re: [Wien] Optics with Custom K-mesh

ist 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 Chemistr

Re: [Wien] Lapw1_mpi

versions are not compatible with wien2k. Am 24.08.2022 um 13:56 schrieb sherif Yehia: This version of ELPA support the minimal API version: 20170403  The current API version is: 20220510 -- -- Peter BLAHA, Inst.f. Materials

Re: [Wien] Lapw1_mpi

ochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW:

Re: [Wien] calculation of electron-phonon coupling constant

be partly overcome using DFT+U, mBJ, or hybrid-DFT; or even GW and BSE - which are unfortunately very expensive. Regards Peter Blaha Am 19.08.2022 um 10:43 schrieb Mathew Peet: Dear Peter, What's the possibility of and state of the art for calculation of energy loss spectra for electron microscopy

Re: [Wien] calculation of electron-phonon coupling constant

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 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien

[Wien] test

Sorry, Just a test. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at

Re: [Wien] init_phonon_lapw, strange behaviour

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 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://

Re: [Wien] dipan.f

Hi, Thank you very much for your report. The author of this code is Pavel Novak. According to his notes (eq.5) you are absolutely right and the factor 1/2 should already be incorporated in this factor 3.12... I'll change it in the code. Best regards Peter Blaha Am 13.07.2022 um 20:53

Re: [Wien] lapwso error

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-

[Wien] Mixing for dummies

Betreff: Mixing for Dummies (notes) Von: Laurence Marks Datum: 12.07.2022, 17:17 An: A Mailing list for WIEN2k users I have written chocolate notes to try and explain the mixer. These are at a gentler level than the papers, and much better than the (now) chaotic Readme documentation. The

Re: [Wien] Bi almost cubic

with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auft

Re: [Wien] Bi almost cubic

- ___ 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] IRelast-package

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: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW

Re: [Wien] MMINT

the Bader moments are so close. Increase RKMAX, GMAX, LM list in case.in2 (L=8 or even 10) Without a struct file and testing it myself it is not possible to make further comments. Regards Peter Blaha Am 6/28/22 um 06:57 schrieb reyhaneh ebrahimi: Dear Prof. Laurance Marks Thank you very much for y

Re: [Wien] MMINT

ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: p

Re: [Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

Re: [Wien] A question for the direction of spin dipolar term in knight shift calculations

@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at

Re: [Wien] Query regarding clean_lapw

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 -- --- Peter Blaha, Inst. f. M

[Wien] test

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

Re: [Wien] problems with parallel version of run_bandplothf_lapw

___ 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] Non-collinear magnetic moments from LAPWDM in (collinear) Wien2k

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

Re: [Wien] Error in mixer

ansfer during scf) runsp -p   -i 100   #   do NOT use   -orb  right from the beginning, but only after some convergence Regards Best regards. Kosuke Nakano > - Original Message - > > From: "Peter Blaha" > To: "wien@zeus.theochem.tuwien.ac.at" &g

Re: [Wien] Error in mixer

n@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.atW

Re: [Wien] Wavefunctions and System Hamiltonian

__ 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 BLAH

[Wien] Fwd: Ph.D. and postdoc position correlated electron theory

Weitergeleitete Nachricht Betreff: Ph.D. and postdoc position correlated electron theory Datum: Tue, 31 May 2022 18:10:56 +0200 Von: Karsten Held An: h...@ifp.tuwien.ac.at Dear Colleague, There are two openings for a Ph.D. student or young postdoc in the field of strongly

Re: [Wien] Spin Susceptibility (Manual Version 21.1)

ailing 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 Chem

Re: [Wien] Questions about SOC

s, Rossie. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha, Inst.f. Materials Chemistry,

Re: [Wien] The crystal structure of nanoparticle structure

://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: +43-158801165300

Re: [Wien] Band structure for DFT+U+SO Issues

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] local coordinate of Spin

: 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] local coordinate of Spin

/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

Re: [Wien] Planar average potential

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

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

-- -- 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] Question about WIEN2k and paramagnetic system

-- -- 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] Ghost Band error

@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.at WWW

Re: [Wien] SOC+sp problems

st Regards, Rossie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha, Inst.f.

Re: [Wien] Syntax error: Bad fd number

Tasaka: grep -i avx2 /proc/cpuinfo > /dev/null 2> /dev/null -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem

Re: [Wien] Problems of the query and convergence test about MAE calculation

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: +43-158801165300 Email:pete

Re: [Wien] Energy comparison

://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] No inversion symmetry in magnetic case?

forward to your reply. Thanks, Rossie *From: *Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at> *Sent: *Friday, May 13, 2022 2:47 PM *To: *wien@zeus.theochem.tuwien.ac.at *Subject: *Re: [Wien] No inversion symmetry in magnetic case? Without spin-orbit coupling, magnetism is NOT con

Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

ch the N-N distances (and the energies) during the run you should be able to make it. Regards Peter Blaha Am 11.05.2022 um 08:57 schrieb Gargee Bhattacharyya: Dear Developers, I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm cluster. I am using the following command in my slurm job

Re: [Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at

Re: [Wien] Charged cell versus virtual atom?

ailing 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. Mat

Re: [Wien] Extracting wave functions

ns (u, ..) to a file. Remember, depending on the character of a certain state, the psi^(atomic sphere) could sometimes be only a small fraction of the total psi. Best Regards, Amit Chauhan On Sat, Apr 9, 2022 at 2:01 PM Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Wel

Re: [Wien] LDA+U (on p orbital)?

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

Re: [Wien] Extracting wave functions

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienn

Re: [Wien] Potential bug in WIEN2k 21.1 - read_vorb_files

Dear Joseph Prentice, Thank you very much for your report and the fix. Yes, I believe your analysis and the fix is absolutely correct. Best regards Peter Blaha Am 31.03.2022 um 19:29 schrieb Joseph Prentice: Dear all, I have been running calculations on iron selenide using WIEN2k 21.1

Re: [Wien] MPI Error while running lapw0_mpi

.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@zeu

Re: [Wien] MPI Error while running lapw0_mpi

_ 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] Trigonal LAO StructGen problem

x.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

[Wien] Fwd: Problems of GGA+U calculation

Obviously, your case.inorb and indm files are wrong. You cannot define the same atoms (2 and 3) twice !!! A proper case.indm looks like: -12.0 Emin cutoff 2 number of atoms 2 1 2 index of atom, number of l, l 3 1 2 index of atom, number of l, l 0 0

Re: [Wien] optimize_abc continuation run

nlvdw: irene4274:4 granularity:1 extrafine:1 Le 24 févr. 2022 à 18:20, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : What you need is always to finish a complete "step" (19 scf cycles, which can be done highly parallel). optimize_abc  -n 1  . would d

Re: [Wien] FFTW3

. Any guidance would be appreciated. As there are only 16 cores on the machine, and it is not part of a larger network of compute nodes, I'm fairly certain that I don't need mpi, but I would be happy to be shown to be wrong. Art Edwards -- ------

Re: [Wien] optimize_abc continuation run

ions after a full step will be lost. If you "see" that a step has finished (parabol_fit done) but it is clear that another one will not within the time limit, you can kill the whole job and submit another one. Regards Peter Blaha Am 24.02.2022 um 14:08 schrieb pboulet: Dear a

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