Re: [Wien] Optic

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] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

-- 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

Re: [Wien] Fwd:

RCH 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 +43-1-5880115671 ___ Wien mailing list Wien@zeus.theoch

[Wien] Postdoctoral position

.@asu.edu> -- -- 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 <mailto:bl...@theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k

Re: [Wien] Fwd: Installation issue

quot;Requires X-Windows system ... " message is coming. Thanking you Indranil On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: change into a directory where you have a case.struct file. Can you open it using: xcrysden --wien_stru

Re: [Wien] Error in generating case.in1_nmr file

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 Vi

Re: [Wien] Fwd: Installation issue

mp unable to edit the top directory. However I have installed xcrysden from UBUNTU software library. Thanking you Indranil On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: I suggest that you first do only the sequential installation. For th

Re: [Wien] ":NMRXIM" in NMR results

nding term of ":NMRXIM". I notice in the mail list (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15762.html), professor Peter Blaha said : "The :NMRXIM is the contribution of Xi to the chemical shift at the nucleus." I confuse what is Xi ? Xi partical ? Where ca

Re: [Wien] Fwd: Installation issue

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

Re: [Wien] (no subject)

-- -- 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

[Wien] 26th WIEN2k workshop - 13.-17.8.2019 Vienna, Austria

separately !). Registration and administration is handled by ECM32. You can register for only the WIEN2k workshop or also for the ECM2019 conference at: https://ecm2019.org/satellites/ Hope to see you all at this workshop. Peter Blaha -- ----

Re: [Wien] DyFe3

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:/

Re: [Wien] Problem in displaying Energy/ volume curve

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.a

Re: [Wien] Large difference in calculated and experimental EFG

was 24 and it gave EFG value 6.5 10**21V/m**2 with eta 0.81. I have also calculated for 3x3x2 supercell has 48 atoms and it gave EFG value 6.3 10**21V/m**2 with eta 0.88 While experimental is about EFG is 4.4 with eta 0.60.. On Mon 18 Mar, 2019, 7:39 PM Peter Blaha, <mailto:

Re: [Wien] Large difference in calculated and experimental EFG

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 Chemistry, TU Vienna, A-1060 Vienna P

Re: [Wien] Wien2k_18.2: Error (bug) in min_lapw !?

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] Wien2k on AVX512 CPUs

nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> On Wed, Feb 27, 2019, 02:50 Peter Blaha mailto:pbl...@theochem.tuwien.ac.at> wrote: We have an Intel I7-7820X CPU @ 3.60GHz with

Re: [Wien] Wien2k on AVX512 CPUs

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.a

Re: [Wien] Need help to generate C2/c (#15) structure in Wien2K

cif2struct is most likely ok, but since you did not send cif and struct files, nobody can check it. Yes, for C2/c cif2struct will interchange Y-Z; don't worry. Wien2k supports only one of the many equivalent settings. On 2/26/19 8:15 AM, Enamul Haque wrote: Dear Dr. Peter Blaha (sir

Re: [Wien] Tmaker: command not found

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 -- P.Blaha -- Pet

Re: [Wien] GW method

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 -- P.Blaha -- Peter BLAHA,

Re: [Wien] expand script name clash with the GNU coreutils utility expand

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

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.tuwie

[Wien] 26th WIEN2k workshop, August 12th - 17th, 2019 in Vienna

Of course it will be possible to participate only in the WIEN2k workshop, although I highly recommend to use the opportunity and attend ECM2019. -- P.Blaha ------ Peter BLAHA, Inst.f. Materials

Re: [Wien] DOS unit

ING-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 Emai

Re: [Wien] Looking for mission impossible suggestions

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: +43-1-58801-1653

Re: [Wien] mult not equal and struct2cif command is not working

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.t

Re: [Wien] proper k-points for Nd

<http://MURI4D.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> <http://www.cfw.org/100-percent> > Co-Editor,

Re: [Wien] proper k-points for Nd

Co-Editor, Acta Cryst A ___ 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] proper k-points for Nd

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, TU Vienna, A-106

Re: [Wien] N1s binding energy in TiN

-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: +43-1-58801

Re: [Wien] [SPAM maybe] The dielectric function

-- -- 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] Problem in SCF cycle (QTL B Error) with optimized parameters - CU4Mn2Te4 Rhombohedra compound-reg

//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] total energy with SO+orb(H_ext)

e.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: +43-1-58801-165982

Re: [Wien] EFG: theory Vs experiment for a case

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.tuw

Re: [Wien] non-zero value of epsilon 2 below the energy band gap

-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

Re: [Wien] spin-polarized calculations

/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] Qestion about DOS results

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.atWIEN2k: http://w

Re: [Wien] STM

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] A way to evaluate if minimization without SO is correct ?

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] [Extern] Re: RAM issues in lapw1 -bands

 0-1 0 0.  0 0 1 0.    3   B   3  1 0 0 0.  0-1 0 0.  0 0 1 0.    4   B   4 --- La 29/11/2018 13:05, Peter Blaha a scris: You never listed your .machines file, nor do we know how many k-points are in the scf and the ban

Re: [Wien] RAM issues in lapw1 -bands

.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.at/TC

Re: [Wien] Wien2k18.2_Exercises not repeatable

H 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:

Re: [Wien] Error while running SCF with k-point parallelization

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...@theoc

[Wien] Fwd: Re: Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

I hope you will shed some light with your expertise. Looking forward to hearing from you and sorry once again for bothering you. Sincerely, Anup Pradhan Sakhya On Thu, Nov 8, 2018 at 6:40 PM Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Several possibilities:

Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

-- 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] problems with convergence of SCF for AFM HoPtBi

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.at

Re: [Wien] Problem with LDA+U with Core Hole

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] SCF is not converging for DFT+U calculations

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] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

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 ------ Peter BLAHA, Inst.f.

Re: [Wien] 答复: something about the soc

/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 Chemistry, TU Vienna, A-1060 Vienna

[Wien] Fwd: [RE] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

...@theochem.tuwien.ac.at Dear Peter Blaha, I deleted config and tried ssh and it said - [User@localhost .ssh]$ ssh User ssh: Could not resolve hostname user: Name or service not known

[Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

: Mon, 29 Oct 2018 00:48:47 +0900 (KST) Von:Woohyeon Baek An: pbl...@theochem.tuwien.ac.at Dear Peter Blaha, I set 'User localhost' in config file. Sorry, I mistyped authorized_keys as key_authorized in mailing. Anyway I retried 1. ssh-keygen –t rsa 2 .append .ssh/authorized_keys

Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

heochem.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

Re: [Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

-- -- 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] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

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 -- P.Blaha -- Pe

Re: [Wien] Possible technical error in telnes

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://w

Re: [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ?

.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:

Re: [Wien] character plot, crystallography related and min_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 -- P.Blaha ------

Re: [Wien] possible bug in orb

he atoms 3 and 4 will contribute non-zero EORB as well as will have some non-zero orbital potential matrices, because for these atoms the code is going to use F(2) taken over from atom 2. Thank you, Kateryna -- ------ Peter BLA

[Wien] post doc position at Arizona State Univ.

Postdoctoral position in Theoretical Condensed Matter Physics. The Department of Physics at Arizona State University invites applications for a post-doctoral position in Condensed Matter Theory in the group of Prof. Antia Botana. Starting date is as early as November 15, 2018. The position

Re: [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?

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] HOMO-LUMO

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 -- P.Blaha ----

Re: [Wien] updating Wien2k

-- 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] Regarding structure convergence

the O and P radii. If you are using RKmax=7 and increase GMAX (case.in2) to 16, this should be fine. Make 2 or 3 different calculations and compare the results. On 9/28/18 9:40 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and  WIEN2k Users, I am working on the electronic structure

Re: [Wien] Req. info. about case.inso for BiFeO3

-- 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] Three questions

index" in the case.struct. Certainly band structures produced with this symmetry present in the case.struct do not exhibit such symmetry. Forwarded Message Subject: Re: [Wien] Three questions Date: Wed, 19 Sep 2018 19:31:29 +0200 From:     Peter Bl

Re: [Wien] Three questions

now testing with the PRATT setting, maybe it will be more consistent. Maybe you could advice what else can be tried. Best, Lukasz On 9/10/2018 11:49 AM, Peter Blaha wrote: > >> 1. CHARGE CONVERGENCE: I know this has been discus

Re: [Wien] configuring parallel options using ssh

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 -- P.Blaha ------ Peter BLAHA, Ins

Re: [Wien] Error during NMR calculations

, communication error, ...) cd nmr_q0 lse and check the error (or output1_* files). If it was a temporary system failure, all you need is to restart the job. On 09/11/2018 05:10 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha and WIEN2k Users, I got an error when I was trying to calculate

Re: [Wien] Three questions

eus.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 ------ Peter BLAHA, I

Re: [Wien] Regarding qtl-B error during calculations

Of course, you do it for all your P atoms. On 09/07/2018 02:12 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha, Thank you very much for quick response. I have a doubt. Actually, I have 6 P atom in case.struct and all P atom has -0.73 for the LO-energy of the P atom. So, should I change

Re: [Wien] Regarding qtl-B error during calculations

e.in1 and put -2.1 instead of -0.73 for the LO-energy of the P atom. After selfconsistency has been reached, check where the P-s eigenvalues are and eventually "correct" the case.in1 file. Regards On 09/07/2018 12:48 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and  WIEN

Re: [Wien] SCF Cycle stops; if: event not found

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

Re: [Wien] optics broken symmetry

   1 On 2018-09-05 06:10, Peter Blaha wrote: Dear Oleg, I looked into the problem and unfortunately I can offer only a partial solution. I confirm that: a) The scf cycle gives identical results with or without broken symmetry. b) The optics gives "wrong" results with broken sy

Re: [Wien] Defining K-path for Triclinic Materials

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] optics broken symmetry

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.at

Re: [Wien] optics broken symmetry

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 Chemistry, TU Vienna

Re: [Wien] WIEN2k executables dependencies

such file or directory Maybe it will be fixed with the new set of executables you have mentioned. Regards, Jose Peter Blaha <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Peter+Blaha%22>Tue, 28 Aug 2018 06:34:51 -0700 <https://www.mail-archiv

Re: [Wien] WIEN2k executables dependencies

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

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

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 -- P.Blaha ------ Peter BLAHA, I

Re: [Wien] Dense mesh calculation

ne large output file? Best, Lukasz ___ 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] how to use optB88-vdW with wien2k-18.1 (fwd)

tuwien.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@zeus.theochem.t

Re: [Wien] Isplit value in qtlfile and struct file

ISPLIT in the qtl file means "nothing" (is not used). Important are the comments on the right side: tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz And the number of columns in the qtl file should match this comments. On 08/13/2018 10:51 AM, BUSHRA SABIR wrote: Prof. Peter Blaha a

Re: [Wien] Error in Fermi surface for GGA+U+SOC calculations

-- 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

Re: [Wien] Error in Fermi surface for GGA+U+SOC calculations

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.wien2

Re: [Wien] RLO and SO for Cs based compound

-- 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

Re: [Wien] The K-vectors in Angstorm inverse

/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

Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

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[Wien] wien2k_18.2

/updates Regards -- 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.at

Re: [Wien] optics program for DFT+eece calculation

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 -- Peter BLAHA

Re: [Wien] Regarding supercell

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: +43-1-58801-1

Re: [Wien] empty scf2up file -ELECTRON DENSITY

://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. Materials

Re: [Wien] compilation problems in the new pes module

by that and you should always check if the results make ense when comparing total and partial DOS and the PEW spectra (together with the printed cross sections). Be careful with results with PES. On 07/11/2018 11:49 AM, Pavel Ondračka wrote: On Wed, 2018-07-11 at 08:41 +0200, Peter Blaha wrote: PES

Re: [Wien] crash with -it

://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. Materials Chemistry

Re: [Wien] compilation problems in the new pes module

PES is for valence PES. Ti 3s and 3p are "core" states (from the chemists point of view). You should specify the PDOS as I said before: Use configure_int total 1 s,d 2 s,p Regards Am 10.07.2018 um 22:48 schrieb Pavel Ondračka: -- Původní e-mail -- Od: Peter Blaha

Re: [Wien] empty scf2up file -ELECTRON DENSITY

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] compilation problems in the new pes module

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Re: [Wien] compilation problems in the new pes module

ter Blaha wrote: Thanks for the report. See inlined comments. PS: Unfortunately, when I looked into the code, I saw it is in terrible shape. It mixes real*4 up to real*16 variables randomly and has a couple of unclear things in it (for instance just before calling spline.... Peter Blaha

Re: [Wien] compilation problems in the new pes module

Thanks for the report. See inlined comments. PS: Unfortunately, when I looked into the code, I saw it is in terrible shape. It mixes real*4 up to real*16 variables randomly and has a couple of unclear things in it (for instance just before calling spline Peter Blaha I'm interested

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