Re: [Wien] Wien2k18.2_Exercises not repeatable

2018-11-13 Thread Peter Blaha
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

2018-11-13 Thread Peter Blaha
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

2018-11-08 Thread Peter Blaha
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

2018-11-07 Thread Peter 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_Blaha

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

2018-11-05 Thread Peter Blaha
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

2018-11-05 Thread Peter Blaha
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

2018-11-05 Thread Peter Blaha
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

2018-11-05 Thread Peter Blaha
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

2018-10-30 Thread Peter Blaha
/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)

2018-10-28 Thread Peter Blaha
...@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)

2018-10-28 Thread Peter Blaha
: 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)

2018-10-28 Thread Peter Blaha
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

2018-10-24 Thread Peter 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_blaha

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Peter Blaha
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

2018-10-19 Thread Peter Blaha
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 ?

2018-10-15 Thread Peter Blaha
.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

2018-10-11 Thread Peter Blaha
_ 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

2018-10-10 Thread Peter Blaha
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.

2018-10-09 Thread Peter Blaha
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?

2018-10-09 Thread Peter Blaha
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

2018-10-03 Thread Peter Blaha
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

2018-10-01 Thread Peter 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_Blaha

Re: [Wien] Regarding structure convergence

2018-10-01 Thread Peter Blaha
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

2018-09-27 Thread Peter 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_Blaha

Re: [Wien] Three questions

2018-09-22 Thread Peter Blaha
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

2018-09-19 Thread Peter Blaha
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] Three questions

2018-09-19 Thread Peter Blaha
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 discussed before, but it seems it didn't change in Wien2k_18. Here is a typical example of the charge conver

Re: [Wien] configuring parallel options using ssh

2018-09-17 Thread Peter Blaha
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

2018-09-12 Thread Peter Blaha
, 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

2018-09-10 Thread Peter Blaha
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

2018-09-07 Thread Peter Blaha
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

2018-09-07 Thread Peter Blaha
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

2018-09-06 Thread Peter Blaha
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

2018-09-06 Thread Peter Blaha
   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

2018-09-05 Thread Peter Blaha
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

2018-09-05 Thread Peter Blaha
o/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 Phone: +43-1-58801-165300

Re: [Wien] optics broken symmetry

2018-09-05 Thread Peter Blaha
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

2018-09-03 Thread Peter Blaha
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

2018-08-31 Thread Peter Blaha
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

2018-08-28 Thread Peter Blaha
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

2018-08-23 Thread Peter Blaha
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

2018-08-18 Thread Peter Blaha
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)

2018-08-17 Thread Peter Blaha
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

2018-08-13 Thread Peter Blaha
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

2018-08-13 Thread Peter Blaha
-- 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

2018-08-13 Thread Peter Blaha
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

2018-08-13 Thread Peter Blaha
-- 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

2018-07-30 Thread Peter Blaha
/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] precise decimal digits for COA ratio

2018-07-27 Thread Peter Blaha
/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

2018-07-18 Thread Peter Blaha
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 -- P.Blaha ------ Peter BLA

[Wien] wien2k_18.2

2018-07-17 Thread Peter Blaha
/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

2018-07-16 Thread Peter Blaha
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

2018-07-12 Thread Peter Blaha
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

2018-07-12 Thread Peter Blaha
://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

2018-07-11 Thread Peter Blaha
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

2018-07-11 Thread Peter Blaha
://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

2018-07-11 Thread Peter Blaha
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

2018-07-11 Thread Peter Blaha
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

2018-07-10 Thread Peter Blaha
___ 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] compilation problems in the new pes module

2018-07-10 Thread Peter Blaha
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

2018-07-10 Thread Peter Blaha
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

Re: [Wien] Error

2018-07-06 Thread Peter Blaha
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.at/tc_b

Re: [Wien] Orbital character: along which axes?

2018-07-06 Thread Peter Blaha
@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] orbital charge density

2018-07-06 Thread Peter Blaha
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] Memory in the k-parallel method exceeds NMATMAX ?

2018-07-06 Thread Peter Blaha
dex.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.at/

[Wien] wien2k_18

2018-07-06 Thread Peter Blaha
superior results - Many bug fixes, which where discussed in the mailing list over the last year (and more ...) A complete list of changes is given at http://www.wien2k.at/reg_user/updates Regards P

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

2018-07-06 Thread Peter Blaha
will be included. The new release should come today/tomorrow, unless I find some more problems. Peter Blaha On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter

Re: [Wien] error in running .machines file

2018-06-28 Thread Peter Blaha
_ 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 BLA

Re: [Wien] XSPEC Split question

2018-06-27 Thread Peter Blaha
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] Optic program error for XMCD calculation of Fe3O4

2018-06-27 Thread Peter Blaha
that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

2018-06-26 Thread Peter Blaha
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 Che

Re: [Wien] error in hub-U

2018-06-21 Thread Peter Blaha
t: 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...@theochem.tuwien.ac.at

Re: [Wien] Error in hub-U calculation

2018-06-19 Thread Peter Blaha
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://www.wie

Re: [Wien] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000

2018-06-19 Thread Peter Blaha
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...@theochem.tuwien.ac.at

Re: [Wien] how to set HDLO/LVNS value in batch mode

2018-06-19 Thread Peter Blaha
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 -- P.Blaha --

Re: [Wien] error in running .machines file

2018-06-16 Thread Peter Blaha
__ 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] Fwd: XMCD_Optic_error

2018-06-14 Thread Peter Blaha
a-136119 ___ 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] printing Kohn-Sham orbitals

2018-06-08 Thread Peter Blaha
@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] NaN output in lapw3 17.1

2018-06-01 Thread Peter Blaha
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 Vien

Re: [Wien] Dense mesh calculation

2018-06-01 Thread Peter Blaha
ome steps in the diagonalization are independent on the number of eigenvalues. Regards, Lukasz On 5/15/2018 10:55 AM, Peter Blaha wrote: You can avoid the vector file by an option in case.in1. See UG On 05/15/2018 09:58 AM, Lukasz Plucinski wrote: Dear All, Could you let me know ho

Re: [Wien] some queries from 2Doptimization

2018-05-30 Thread Peter Blaha
info/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: +43-1-58801-1

Re: [Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

2018-05-29 Thread Peter Blaha
_ 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] Convergence of magnetic moment

2018-05-23 Thread Peter Blaha
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-

Re: [Wien] Structure optimization

2018-05-19 Thread Peter 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_blaha

Re: [Wien] mini with constraints?

2018-05-19 Thread Peter Blaha
s.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] Problems when trying to plot E vs c/a

2018-05-17 Thread Peter Blaha
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, A-10

Re: [Wien] error in symmetry step (not seen by sgroup)

2018-05-17 Thread Peter Blaha
need to be made too?  Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running   x symmetry. In init_lapw in batch mode, the error is catched automatically and init stops, while in the step-by-step initialization you are supposed

Re: [Wien] Quantization axis for orbitals

2018-05-16 Thread Peter Blaha
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] error in symmetry step (not seen by sgroup)

2018-05-15 Thread Peter Blaha
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] Dense mesh calculation

2018-05-15 Thread Peter Blaha
@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 Email: bl

Re: [Wien] Finite temperature DFT: electronic free energy

2018-05-15 Thread Peter Blaha
ochem.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 Email: bl...@theochem.tuwien

[Wien] Wien2k workshop

2018-05-14 Thread Peter 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_Blaha

Re: [Wien] About the second harmonic generation within wien2k

2018-04-27 Thread Peter Blaha
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] O2 in triplet state?

2018-04-27 Thread Peter Blaha
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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

2018-04-26 Thread Peter Blaha
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: +43-1-58801-16

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

2018-04-24 Thread Peter Blaha
structure, but I still get the same error. Is there any other parameter I should change? Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuw

Re: [Wien] O2 in triplet state?

2018-04-23 Thread Peter Blaha
y of O2 and O taking care of occupancy of P orbitals. Please let me know what additional information I can provide. thank you very much for a big help. Chin S. On Monday, 23 April, 2018, 10:32:22 AM IST, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: This is the configuration f

Re: [Wien] AFM calculations

2018-04-23 Thread Peter Blaha
)* as mentioned in the FAQ page under *Calculations of cohesive or formation energies <http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html>*? Thanks very much for your time. Kind regards. */Lawal /* On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

2018-04-23 Thread Peter Blaha
Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX

Re: [Wien] AFM calculations

2018-04-22 Thread Peter Blaha
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: +43-1-58

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