Re: [Wien] Jeff=1/2 and 3/2 states using case.cf files

, William Lafargue-dit-Hauret wrote: Dear Wien2k users, I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More specifically, I would like to evidence them into bandstructure and/or DOS. I found in the mailing-list the following messages, posted 5 years ago : https://www.mail

[Wien] Jeff=1/2 and 3/2 states using case.cf files

Dear Wien2k users, I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More specifically, I would like to evidence them into bandstructure and/or DOS. I found in the mailing-list the following messages, posted 5 years ago :

Re: [Wien] Error in Hub-U calculation

. Thank you Daya On Tuesday, June 26, 2018 2:52 PM, William Lafargue-dit-Hauret wrote: Did you try to add "-s lapw1" in your command line dedicated to the DFT+U calculation ? Remove any *dmat* files before. W. Le 26/06/2018 à 22:46, shaymlal dayananda a écrit : Dear Will

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

sday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret wrote: Dear Prasad, case.vectorup/dn must be present in the scratch directory, not in the working directory. Best, William Le 31/07/2018 à 19:55, prasad jayasena a écrit : Dear developers and users I am using wien2k 17

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

LAFARGUE-DIT-HAURET PhD Student -- Institut des Sciences Chimiques de Rennes UMR 6226 Equipe Chimie Théorique Inorganique Université de Rennes 1 - Campus de Beaulieu 35042 Rennes, France Building 10B, Desk 211 Phone: +33 (0)2.23.23.57.91 Email

Re: [Wien] Error in Hub-U calculation

e.com/wien@zeus.theochem.tuwien.ac.at/index.html -- William LAFARGUE-DIT-HAURET PhD Student -- Institut des Sciences Chimiques de Rennes UMR 6226 Equipe Chimie Théorique Inorganique Université de Rennes 1 - Campus de Beaulieu 35042 Rennes, France Bu

Re: [Wien] Error in Hub-U calculation

___ 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 -- William LAFARGUE-DIT-HAURET PhD Student

Re: [Wien] Problem regarding case.inq file

@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 -- William LAFARGUE-DIT-HAURET PhD Student -- Institut des Sciences Chimiques de Rennes

Re: [Wien] Transition-State/NEB Calculations

.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ Wien mailing list Wien@zeus.theochem.tuwie

Re: [Wien] Cif2Struct again

tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- William LAFARGUE-DIT-HAURET PhD Student -- Institut des Sciences Chimiques de Rennes UMR 6226 Equipe Chim

Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear Victor, If you remove the space between « print » and the first parenthesis, you can do it in python 3 ; this is the print function. Best regards, William > Le 25 févr. 2018 à 08:04, Badis Bennecer a écrit : > > Dear Victor, > I must confess, that when I wrote

Re: [Wien] Magnetocrystalline anisotropy

) and I'll check it myself. Peter Am 16.01.2018 um 17:57 schrieb William Lafargue-dit-Hauret: Dear Profs. Blaha and Marks, Thank you for your advices. I have a question regarding your comment on the EECE case. The resulting effective potential of LDA+U and EECE corrections is decomposed

Re: [Wien] Magnetocrystalline anisotropy

an impact of such approximation ? Considering your last comments, it seems not due to the execution of the orb program only in lapw1 and not during the perturbative procedure. Thank you by advance. All the best, William Lafargue-dit-Hauret Le 16/01/2018 à 17:05, Xavier Rocquefelte a écrit : I