Re: [Wien] Large forces appeared when calculating total energy after structure optimization

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.wi

Re: [Wien] error 'n paralel lapw1

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 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www

Re: [Wien] XMCD S K-edge

Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ? PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did you try to repeat the results in the published paper ? Am 01.02.2021 um 15:06 schrieb KRISH: Prof. Peter Blaha, I used spin polarized + spin-orbit

[Wien] Fwd: qtl problem

Your posting was too big ! Limit the size in future. Please calculate and plot also the dn spin with lapw2. The qtl progrem couples the spins according to f5/2 f7/2, but lapw2 projects out only one spin. Weitergeleitete Nachricht Von: reyhaneh ebrahimi Datum: 30.01.2021,

Re: [Wien] XMCD S K-edge

gards, KRISH ___ 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] Fwd: Query regarding the structure generation

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

Re: [Wien] Patch to fix ROTDEF error in lapw0 for Fd3m et al.

ed as well. -- ------- 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] Patch to fix ROTDEF error in lapw0 for Fd3m et al.

lead to a successful exit from the loop. ___ 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] band structure with hybrid functional fails

Le 24 janv. 2021 à 17:07, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : Maybe you made some errors when describing your procedure but in step 2) you do NOT have -redklist but in   run_bandplothf  you have -redklist  ? This is not ok. Am 24.01.2021 um 00:32 schrieb

Re: [Wien] After supercell, add impurity... x sgroup change space group

n/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: +43-1-58801-16

Re: [Wien] band structure with hybrid functional fails

.fr> ___ 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] [EXTERNAL] Bands are often not smooth when zoom in

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 V

Re: [Wien] XMCD S K-edge

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 WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at

Re: [Wien] Full hybrid methode

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

Re: [Wien] DOS with -hf

UTC+1, Peter Blaha a écrit : For hybrid-DFT calculations you cannot run a plain  x kgen Since you never tell us everything you did  (did you run lapw1 and hf after running kgen ??), it is not so clear how to solve your problem. In principle you should have    saved    the calculation before

Re: [Wien] Which kind of k-points should be set to have the same number for structural optimization

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

Re: [Wien] case.inkram

___ 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] DOS with -hf

before DOS. There is no error and problem in Bandstructure. In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS calculation for denser k-mesh. How can I solve this problem? What are UG suggestions? and page number? Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>>

Re: [Wien] DOS with -hf

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

Re: [Wien] running SCF problems

//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.tu

Re: [Wien] Problem faced during elastic calculation

-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] inefficiency of lapw2 on clusters

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

Re: [Wien] Ghost bands citation

thwestern.edu> ___ 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] error in DOS

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] [EXTERNAL] Re: Bug in nn

itutes” Critical Materials Institute On 12/14/20, 6:14 AM, "Wien on behalf of Peter Blaha" wrote: You can call it a bug or a "feature", because we usually try to avoid that something stupid can appear (huge output file) if a user specifies unusual input (d

[Wien] [EXTERNAL] Re: Bug in nn

se in low symmetry structures this is reached earlier. I changed it such that it is not jumping out of the loop, but will continue to print. -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry,

Re: [Wien] KP in mstar output files

.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 Vie

Re: [Wien] fold2bloch: problem with K - path in hexagonal lattice

Sorry, your mail is too large for the mailing list. You have to send your graphics directly to Oleg or other people upon request or put it on some webserver for download.

Re: [Wien] About qtl outputs

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] Self Interaction Correction (SIC)

20:14 schrieb Wanderson Lobato Ferreira: Hello Dr. Fabien Tran and Dr. Peter Blaha. Greetings from hyperfine interactions laboratory (https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab <https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab>) at Brazil. Our group has perform

Re: [Wien] Self Interaction Correction (SIC)

-- --- 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] Partial DOS calculation alomnh high symmetry direction

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

Re: [Wien] TELNES calculation procedure

eochem.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,

[Wien] Fwd: Forward of moderated message

No, libxc-5.0.0 is not supported. Search the mailing list ! Here was this question from Gavin Abo and the solution: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030838.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html The previous version (libxc-4.3.4)

Re: [Wien] qtl: error reading parallel vectors

___ 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] {Wien] Fermi levell

...@zeus.theochem.tuwien.ac.at: -- -- 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] Fwd: Fermi level!

4 schrieb abderrazek khireddine: Yes, I've used TEMP again, same problem. -- Forwarded message ----- من: *Peter Blaha* <mailto:pbl...@theochem.tuwien.ac.at>> ‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬ Subject: Re: Fermi level! To: abderrazek khireddine mailto:aalar...@gmail.com

Re: [Wien] Merging WIENncm with main Wien2k

ore recent mixer. It is simply a problem of manpower ! In any case, if somebody volunteers to update some parts I'd appreciate if he sends me his improved version. Best regards Peter Blaha Am 19.10.2020 um 22:15 schrieb Marcus Ekholm: Dear all, Are there any plans of merging WIENncm with the ma

Re: [Wien] Fwd: Fwd: how to set a particular sequence of k-path

gt; I wanted to reproduce the data from a research paper and the authors have followed the path that I have mentioned in my previous post and sent you a plot for the same. Attached is the ps file. On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote:

Re: [Wien] Fwd: how to set a particular sequence of k-path

, 2020 at 10:39 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: You put all your k-points into case.klist_band (or let xcrysden do it for you. The you run the bandstructure task in w2web or from the command line: x lapw1 -band x spaghetti   (it creates cas

Re: [Wien] how to set a particular sequence of k-path

-- -- 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] .machines for several nodes

/lapw2 cycles? Assuming the compilations of lapw0/1/2_mpi proceeded without errors, which seems to be the case. Best regards Christian *Fra:* Wien på vegne af Peter Blaha *Sendt:* 13. oktober 2020 07:43:16 *Til:* wien@zeus.theo

Re: [Wien] TETRA for 2D system

s also in your klist. Is there any tentative date for the new release of the Wien2k version? No. Thank you Fatima On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: Actually, for a 2D system one should NEVER use TETRA, but

Re: [Wien] TETRA for 2D system

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] .machines for several nodes

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,

[Wien] Fwd: Postdoc ad mailing list

Weitergeleitete Nachricht Betreff:Postdoc ad mailing list Datum: Mon, 12 Oct 2020 09:58:21 -0700 Von:Antia S. Botana An: Peter Blaha Postdoctoral position in Theoretical Condensed Matter Physics. The Department of Physics at Arizona State University

Re: [Wien] .machines for several nodes

___ 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] Segmentation fault in w2w

Thank you very much for your report. Next version will include these changes. Best regards Peter Blaha On 10/6/20 1:24 AM, Niraj Aryal wrote: Dear all, Thank you all for your suggestions and for guiding me to the right directions. I was able to solve the problem of segmentation fault

Re: [Wien] .machines for several nodes

G-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] NOMAD and Wien2k

__ 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] finding density of states for individual bands

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: +43-1-58801-165300

Re: [Wien] .machines for several nodes

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] format of case.klist_band

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] delays in parallel work

eochem.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: http:/

Re: [Wien] LAPW1 error

EARCH 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 Email: bl.

Re: [Wien] Wien post from l...@sz.tsinghua.edu.cn

-0.78 0.0010 CONT 1 10.30 0. CONT 1 ... (Repeat the 2 changes (3 --> 2; and deleting one line for all atoms) Regards -- P.Blaha -- Peter BLAHA, Inst.f. Materi

Re: [Wien] external magnetic field using orb with spin-orbit interaction

out runsp_c_lapw at all, maybe there is a difference. Sincerely yours, Mikhail Nestoklon Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha : You miss the physics of spin-orbit interaction. Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber). T

Re: [Wien] external magnetic field using orb with spin-orbit interaction

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] How to set a specific spin state

heochem.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] BoltzTrap

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 -- ------ Peter BLA

Re: [Wien] BoltzTrap

_ 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

Re: [Wien] Option 8 in x optimize

. Is there any way to solve/overcome the problem? Thanks Best regards S. Blanco-Canosa -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] To count the no. of atom if occupancy is 0.5 - reg

ly clarify the doubt. Thanks in advance. Regards, Viswa. -- ------ 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] Occupying high energy states without FERMI error

t/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] ssh command in Wien2k scripts

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. Materials Chemi

Re: [Wien] hyperfine field anisotropic of Li in battery materials

Hi, As I mentioned before, I think you have to use the nmr package can calculate the orbital part of the NMR shift tensor. This contribution is a full 3x3 tensor and you can get the anisotropy. Regards Am 11.09.2020 um 07:58 schrieb 林敏: Dear Dr. Peter Blaha, Thanks for your kind response

Re: [Wien] hyperfine field anisotropic of Li in battery materials

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

Re: [Wien] LAPW1 doesn't show error in parallel calculation

ssor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> On Wed, Sep 9, 2020, 06:48 Lyudmila Dobysheva <mailto:lyuk...@mail.ru>> wrot

Re: [Wien] dstart.error

//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] Exit code "0" for LAPW1 with an error

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-10

Re: [Wien] direct or indirect absorption?

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

Re: [Wien] electron density maps for several unit cells

but is there no way to obtain it directly from the appropriate grid ? -- ------ 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] unexpected error in SOC calculations for non spin-polarized case

-polarized case Datum: Sat, 5 Sep 2020 19:06:40 +0200 Von: Peter Blaha An: wien@zeus.theochem.tuwien.ac.at The error is exactly what it tells you: The file /home/tarek/TiC/TiC.inso is not correct. We cannot know what the error is without looking into the file. Am 05.09.2020 um 18:46 schrieb ta

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

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

Re: [Wien] join_vectorfiles to be used with a different syntax

@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] dstart.error

Start with a "small" model and fully relax it. Later on you can check your results by increasing the model (with x supercell you can add vacuum, or make another 2x2 supercell and remove 3 of the Tl-OH molecules to have a smaller coverage. Best regards Peter Blaha ---

Re: [Wien] Ghost band error in anatase TiO2

-- -- 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] omp vs mpi for LAPW1

) The option file is in attachment Do you see 12 lapw1_mpi jobs running simultaneously with nearly 100$ cpu in a "top" command ?? What are the actual run times (and you NMAT size) Le jeu. 27 août 2020 à 13:11, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :

Re: [Wien] omp vs mpi for LAPW1

-- 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] Continued: Error during abc & gamma (4D) optimization of a monoclinic 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

Re: [Wien] Berrypi & w2w

/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] Interstitial DOS for SOC calculation

.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...@theo

Re: [Wien] how to increase the band gap with TB-MBJ or other potential

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 ------ P

Re: [Wien] Energy in SCF NOT CONVERGED

-- 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] Wien post from pascal.bou...@univ-amu.fr (Errors with DGEMM and hybrid calculations)

Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> Le 12 août 2020 à 14:12, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :

Re: [Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

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

Re: [Wien] Wien post from pascal.bou...@univ-amu.fr

are continuous, which means that the previous results are ok. Concerning hf, I don't know. Again, running this in sequential (k-point parallel) mode is no problems and converges quickly. I suggest that you change your setup to a k-parallel run for such small systems. Best regards Peter Blaha

Re: [Wien] Born charges with hybrids?

en 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: +4

Re: [Wien] Be doping in hBN

ien@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] Problems with FM+U+SOC with natorb=1 nlorb=2

normal" also with SOC. So, it seems SOC cannot handle nlorb>1 (perhaps just a bug). I am using couple of years old version of WIEN2k, perhaps this has been fixed in the meantime. Otherwise, any comment would be appreciated! Best, Lukasz -- ---

Re: [Wien] Space group change during running x sgroup

t 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] Space group change during running x sgroup

metry finds exactly the same number of symmetry operations as sgroup), because you do not want to change the basis vectors of the cell. -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemis

Re: [Wien] Space group change during running x sgroup

t 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] cleaning up scratch dir

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 Phon

Re: [Wien] Bug Report (SRC_wplot/modules_rc.F)

Thank you very much for your report and fix. It will be included in the next release. Best regards Peter Blaha On 7/21/20 10:23 AM, Takashi NEMOTO wrote: Dear sirs, I found a bug that stops wplot calculation when the numbers of grids for Y and Z is diffrent. I hope that the following patch

Re: [Wien] Superposition of charged atoms

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

Re: [Wien] Parallel calculation in more than 2 nodes

c_conv 0 0 1 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha --

Re: [Wien] Irrep output file

lize spin-orbit without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2. Thanks, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Monday, June 22, 2020 8:44 AM *To:* wien@zeus.theochem.tu

Re: [Wien] Problem faced during elastic constant calculation using IReleat

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] Irrep output file

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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-

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