Re: [Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

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

[Wien] New WIEN2k-21.1 version available.

also a new feature using some "CONSTRAINTs", which allows to search for transition states or energy barriers of a reaction. A detailed list of changes can be found at: http/www.wien2k.at/reg_user/updates Best regards Peter Blaha and the WIEN2k team -- Peter Blaha, Inst.f. Materials Chemistr

Re: [Wien] Question about wave function and case.almblm file

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

Re: [Wien] MPI error

d out that the standard mpirun installation was more stable because the "slurm controller" died too often leading to many random crashes. Anyway, if your system has what is called "tight integration of mpi", it might be necessary. Am 13.04.2021 um 21:47 schrieb leila mo

Re: [Wien] MPI error

Am 12.04.2021 um 20:00 schrieb leila mollabashi: Dear Prof. Peter Blaha and WIEN2k users, Thank you. Now my .machines file is: lapw0:e0591:4 1:e0591:4 1:e0591:4 granularity:1 extrafine:1 I have installed WIEN2k in my user in the cluster. When I use this script “srun --pty /bin/bash

Re: [Wien] MPI error

: ls -als $WIENROOT/lapw0 Does it have execute permission ? If yes, execute lapw0 explicitly: x lapw0 and a second time: lapw0 lapw0.def Am 11.04.2021 um 13:17 schrieb leila mollabashi: Dear Prof. Peter Blaha, Thank you for your guides. You are right. I edited the script and added “source

Re: [Wien] consistent RKmax and sphere size settings

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] Pairhess error

rchive.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] Error in MPI run

or cp: cannot stat ‘.in.tmp’: No such file or directory grep: *scf1*: No such file or directory    stop error Would you please kindly guide me? Sincerely yours, Leila Mollabashi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoc

Re: [Wien] Error in LAPW2

ut instead do 2 or 3 more calculations (in steps of 2.5) around the minimum. If the energies are not smoothly varying, these calculations are also wrong. -- Post: wien2k version; compiler version Am 27.03.2021 um 15:08 schrieb Peter Blaha: in.tmp is a temporary file in m

Re: [Wien] Error in LAPW2

-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:

Re: [Wien] Constraining position in case.inM

x and y,y (or y,z) individually. with regards, On Sat, 27 Mar 2021 at 12:15, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Basically the steps are correct. Only for step (4): if min_lapw works well for your case, you may continue. However, remember that the

Re: [Wien] Constraining position in case.inM

@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] Error in parallel LAPW2

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

Re: [Wien] nband_for_case.inhf

-- -- 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] Error in parallel LAPW2

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:/

Re: [Wien] black stripes in band plot

Probably you are using very many k-points. It could be a "tolerance problem." Please try the attached subroutine in SRC_spaghetti. Peter Blaha Dear Prof. Blaha and wien2k users, I just encountered a small but strange problem. There are two black stripes in the background, specifi

Re: [Wien] Error in 2nd iteration

ien.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:

Re: [Wien] about effective mass

___ 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] Wien2k for HPC

___ 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 effective mass

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

Re: [Wien] SO+HF 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] Install Wien2k using oneAPI

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 -- ------- Pet

Re: [Wien] mBJ crash

/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] [SPAM] Re: Forward of moderated message

beyond what is feasible even with supercomputers… But increasing the number of bands may not solve the problem I noticed about the "forrtl: severe (64): input conversion error, unit 10, file Cu3SbS4_nb50_k121212.joint" with kram. Thank you Best, Pascal Le 7 mars 2021 à 20:25, Peter

Re: [Wien] Forward of moderated message

behaviours? Thank you for your time and help, Best regards, Pascal Am 07.03.2021 um 12:48 schrieb wien-boun...@zeus.theochem.tuwien.ac.at: -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43

Re: [Wien] opticcpara crashed for mstar

n.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://ww

Re: [Wien] Running optics with hybrid functional

10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> Le 27 févr. 2021 à 15:21, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : In the individual steps you are missing the most time consuming step: x hf -p Thus y

Re: [Wien] Running optics with hybrid functional

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.atW

Re: [Wien] Confusion regarding the convergence of a supercell and the parallel calculation

us.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

Re: [Wien] Error in paralel Lapw1

/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.wien2k.a

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

NG-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-

[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, 2

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.

be affected 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:

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 sc

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

ailman/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: +43-1-588

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

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-1

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

NG-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

24:56 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 b

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

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...@theoch

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

s.northwestern.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

eveloping Substitutes” 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 u

[Wien] [EXTERNAL] Re: Bug in nn

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 Chemis

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)

m 17.11.2020 um 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 gr

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

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 Vienna Phone

Re: [Wien] TELNES calculation procedure

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 -- ---

[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) w

Re: [Wien] qtl: error reading parallel vectors

unning in single mode" On 10/20/2020 12:24 PM, Christian Søndergaard Pedersen wrote: ___ 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

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.c

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 t

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

ct 16, 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 create

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

llize the lapw1/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 *

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 always

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

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. Materia

[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

Christian ___ 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 in

Re: [Wien] .machines for several nodes

ARCH 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: +43-1-5

Re: [Wien] NOMAD and Wien2k

gards Pavel ___ 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] finding density of states for individual bands

ARCH 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: +43-1-5

Re: [Wien] .machines for several nodes

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] 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

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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wi

Re: [Wien] LAPW1 error

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: +43-1-58801-16

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

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

Re: [Wien] How to set a specific spin state

eus.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] 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

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

ilman/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

__ 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. Material

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

c.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://www.imc.tuwien

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

Professor 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>>

Re: [Wien] dstart.error

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 F

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