Re: [Wien] question about wein2k and libxc

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] almblm and radwf files

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

Re: [Wien] relaxation and optimisation using r2SCAN

://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] Query about clean_lapw

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: +43-1-5

Re: [Wien] dispersion correction for superheavy elements in Wien2k ?

.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

Re: [Wien] NMR calculations with f-block elements: lapw1 crash

hen LOMAX is only 3 and you have f states. I'll see how I can fix it for the next release. Recompile all 3 programs (either in siteconfig or using make all   and copying the real/complex versions down. Regards Peter Blaha Am 30.05.2023 um 08:52 schrieb Arkadii Pominov: Dear Wi

Re: [Wien] relinking the code, keeping compiled object files

in siteconfig where these libraries are (see again the recent post)).  - For these reasons we offer/recommend to check your Linux installation with check_minimal_software_requirements.sh before running siteconfig. Best regards Peter

Re: [Wien] relinking the code, keeping compiled object files

workstation (probably min 16 cores). Best regards Peter Blaha Am 28.05.2023 um 20:10 schrieb Gavin Abo: I was able to compile and link without any build errors a fresh install of WIEN2k 23.2 using gfortran 11.3.0 in Ubuntu 22.04.2 LTS today.  Should it be of interest to anyone installing

Re: [Wien] relinking the code, keeping compiled object files

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.tu

Re: [Wien] how to completely erase w2web setting ?

removing of .w2web directory was ok and. But w2web is a server. Once started it will continue to run (even after logout). The proper solution is to use: kill_w2web Regards Peter Blaha Am 29.05.2023 um 14:46 schrieb Ilias Miroslav, doc. RNDr., PhD.: Hello, during the installation of w2web

Re: [Wien] SCAN+U in k parallel using Wien2k 21.1

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

Re: [Wien] [SPAM?] Supercell/surface construction

-- --- 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] Hello, Can we calculate IR and Raman frequencies using wien2k. If yes Please guide how?

@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] regarding wien2k initialization issue

T 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

Re: [Wien] not able to cal densities using xcrysden

://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] DFT+U supercell calculation

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

Re: [Wien] Volume optimisation

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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801

Re: [Wien] Volume optimisation

-- --- 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] APW+lo orbitals

ttp://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 P

Re: [Wien] Regarding the wien2k scf calculation initialization.

x.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.wie

Re: [Wien] Regarding the wien2k scf calculation initialization.

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...@tuwien.ac.at

Re: [Wien] Treatment of E^3 in xspec

Hi, No, I don't think it is multiplied by e^3. I only see W * ME^2 * DOS Regards Peter Blaha Am 16.05.2023 um 10:26 schrieb Weinhardt, Lothar (IPS): Dear all, I have a question regarding the implementation of xspec (I am particularly interested in the emission). The manual states

Re: [Wien] Transition probabilities and broadening

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,

Re: [Wien] Issue in initialization

dstart copied -- ------ 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.

Re: [Wien] Convergence Problem

www.numis.northwestern.edu <http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Apr 25, 2023, 04:23 Peter Blaha mailto:peter.bl...@tuwien.ac.at>> wrote:

Re: [Wien] Supercell calculation with DFT+U potential

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 Vienna

Re: [Wien] [SPAM?] Re: same k vector, different eigenvectors

. For Berry phases we use the Berrypi module, which uses matrix elements from w2wannier. Regards Peter Blaha Am 26.04.2023 um 11:11 schrieb 曹迎迎: Dear Prof. Blaha,   Thank you for your prompt reply.   I currently use ifort + mkl (composer_se_2013.0.079). The difference between the two momentum

Re: [Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

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] Convergence Problem

//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

Re: [Wien] shell script issue

en.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: +43-1-588

Re: [Wien] [SPAM?] same k vector, different eigenvectors

@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] LDA+U

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.tu

Re: [Wien] phonon_analyse

Ups. Sorry about it. The update was even mentioned in the changes for version 23, but I copied the modified script into the wrong directory. Thanks for the report. Hopefully it will be ok in the next release. Peter Blaha Am 28.03.2023 um 16:09 schrieb Hamza Bouafia: Dear Prof. P. Blaha

Re: [Wien] Getting "Segmentation fault / execvp" error when running WIEN2k_23.2 in parallel

think there was a problem . -- ------ 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: h

Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

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.tu

Re: [Wien] XCrySDen Version: 1.6.2

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 WIEN

Re: [Wien] Getting "Segmentation fault / execvp" error when running WIEN2k_23.2 in parallel

job script that requests 2 processors per lapw0 and/or 2 processors per kpt, I receive the following error: /index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Emai

Re: [Wien] Wien post from pascal.boulet

it takes 10 minutes for lapw1 to complete. And don't forget to add the -p to the run_lapw command -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tu

Re: [Wien] Limit the energy range for QTL band character calculation

/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] case.almblm along used-defined quantization axis

000 On 2023-03-19 07:10, Peter Blaha wrote: For this purpose you can simply redefine the loc.rot. in case.struct in the way you want it and then call lapw2. PS: The lapw2-call in   x qtl   is only to get a proper EF and weight files. Am 18.03.2023 um 22:15 schrieb pluto via Wien: Dear All,

Re: [Wien] case.almblm along used-defined quantization axis

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:

Re: [Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

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: http://w

[Wien] Fwd: Wien post from pascal.boulet

Your mail is too big. Here an excerpt and some reply: How did you modify optimize.job ? What is your run_lapw line ? Probably here is the error. You said: I calculated the stress tensor (-pres 0.1) ... -pres 0.1 is not a valid option for run_lapw. It should be -str 0.1 Did you read the

Re: [Wien] illegal character: N in optimize job

___ 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] 'FERMI' - INTEGRATION FAILED lapw2 error

.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: +43-1-58801-16

Re: [Wien] Difference between "x lapw2 -qtl" and "x qtl"

wien.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.tu

Re: [Wien] XSPEC by using HF and TB-mBJ

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 P

Re: [Wien] SEVERE BUG in WIEN2k_23.1

Thank you very much for the report. The updated param.inc file was missing. Please copy the attached file into SRC_cif2struct. A new version of tar files is on the server. Best regards Peter Blaha Am 08.03.2023 um 23:34 schrieb Yun Yiu: Hi Dr. Blaha There is a compilation error

[Wien] SEVERE BUG in WIEN2k_23.1

on www.wien2k.at) Sorry for the inconvenience, Peter Blaha -- -- 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] compiling the WIEN2k 23.1 version

-- -- 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] telnes error

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.

Re: [Wien] Bader charge analysis

schrieb shamik chakrabarti: Yes Sir. I have done spin polarized calculation of Li2S for achieving voltage by comparing its energy to other reaction's bi-product. On Sun, 5 Mar 2023 at 22:13, Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: Why do you run    x aim -up Did yo

Re: [Wien] Bader charge analysis

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

Re: [Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

istinfo/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 Ema

Re: [Wien] Whether XANES can be simulated using Hybrid DFT

/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] Parallel execution on new Intel CPUs

Then increase in .machines the localhost lines to 4, 8 and 16 lines (and the 16 line case with both, omp_lapw1:1 and 2) Thanks Peter Blaha Am 22.02.2023 um 11:43 schrieb pluto via Wien: Dear Prof. Blaha, Prof. Marks, dear All, Below some benchmark results. It seems that for a serial calculation using 8

Re: [Wien] Slab convergence

elow). Other parameters are WIEN2k default. ___ 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] ELNES output zero

. ___ 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

Re: [Wien] Definition of directions in QTL band character calculations

__ 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] Parallel execution on new Intel CPUs

ue with my test case (which was bulk Au). I am sorry for this confusion. On 2023-02-14 10:23, Peter Blaha wrote: I have no experience for such a CPU with fast and slow cores. Simply test it out how you get the fastest turnaround for a fixed number of k-points and different number of processes (

Re: [Wien] Parallel execution on new Intel CPUs

p://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

Re: [Wien] QTL quantization axis for Y_lm orbitals

ssumptions. The only remaining problem would be the interstitial region, but it would also be under control by knowing how much charge leaks out of the spheres. Best, Lukasz On 2023-02-09 18:06, Peter Blaha wrote: Well, I'm not sure I do understand all your problems, but a few comments:

Re: [Wien] "so: Undefined variable" error

13.2.23). Copy it into your WIENROOT directory. Regards Peter Blaha Am 13.02.2023 um 01:01 schrieb Tim Williams via Wien: Hi, I have upgraded to 23.1 and encountered an error running qtl /running LAPW2 in parallel mode/ /STOP LAPW2 - FERMI; weights written/ /FERMI only/ /0.229u 0.063s 0:00.13

Re: [Wien] Should we use -redklist during run_ bandplothf_lapw?

@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

Re: [Wien] QTL quantization axis for Y_lm orbitals

WIEN2Wannier, but I wanted to ask here before investing further time into this. Best, Lukasz -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwi

Re: [Wien] Band structure using HSE06

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:http://www.imc.tuwien.a

Re: [Wien] qtl printed output issue

you can neglect this error. Regards Peter Blaha Am 03.02.2023 um 18:30 schrieb pluto via Wien: Dear All, When running "x qtl" I am getting an error message printed in Wien 23.1 edition, see below. I tested this in couple of different test cases, with and without FM and SOC, alway

Re: [Wien] Wavefunctions and System Hamiltonian

tuwien.ac.at/pipermail/wien/attachments/20220601/9d2de1a9/attachment-0001.htm> -- Message: 2 Date: Wed, 1 Jun 2022 20:24:51 +0200 From: Peter Blaha To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Wavefunctions and System Hamiltonian Message-ID:

Re: [Wien] Parallel execution of SCF cycle

lse in your installation such as .bashrc (using export)? ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at

Re: [Wien] run_lapw

, Lukasz On 2023-02-01 12:43, Peter Blaha wrote: Only 23. Am 01.02.2023 um 12:09 schrieb Laurence Marks: Which version(s) of Wien2k does this effect? -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu <h

Re: [Wien] run_lapw

to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Wed, Feb 1, 2023, 02:31 Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: Dear wien2k users, There is a small bug in  run_lapw for cases without inversion symmetry.

Re: [Wien] Parallel execution of SCF cycle

70 : 16 : 1 : 0 -----Original Message- From: Wien On Behalf Of Peter Blaha Sent: 31 January 2023 18:10 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Parallel execution of SCF cycle You should have a definition of WIEN_MPIRUN like setenv WIEN_MPIRUN "mpirun -np _NP_ -machin

[Wien] run_lapw

(release 1.2.23) Regards -- -- 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] Parallel execution of SCF cycle

tp://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 Chemis

Re: [Wien] problem in compiling mstar with gfortran

, I would like to compute the effective mass and tried to compile the software mstar in combination with wien2 kby using gfortran,  which is provided by Prof Oleg Rubel. I have read through the mailing list and Prof Oleg mentioned that Prof Peter Blaha, compiled the code with gfortran

Re: [Wien] Questions on bonding strength

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] Mixer error "NEC01 charge leakage too large"

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.

[Wien] WIEN2k_23.1

new features and a list of all changes see: http://www.wien2k.at/reg_user/updates/* * Best regards Peter Blaha* * -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter

Re: [Wien] QTL quantization axis for Y_lm orbitals

0.E+00 0.E+00    0.E+00  0.E+00 -- -- 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] 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

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