Re: [Wien] Large oscillations in total energy

2017-12-07 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] Wavefunction above Fermi energy and normalization

2017-12-05 Thread Peter Blaha
which are worth looking at, I would be please to hear from you ! Thank you again for your help and suggestions, Best regards, Leandro *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blah

Re: [Wien] Regarding Restart of NMR Calculations

2017-12-05 Thread Peter Blaha
7 09:10 AM, sandeep Kumar wrote: Dear Dr. Robert Laskowski and Prof. Peter Blaha, I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a compound. Due to power shutdown, my calculations stopped. But some part of calculations has completed. I have nmr_q0, nmr_pqx, nmr_pqy d

Re: [Wien] Wavefunction above Fermi energy and normalization

2017-12-04 Thread Peter Blaha
eandro Salemi P.S. : I might have answered in a not-proper way since I had not received the mail (I did not pay attention that my account was disabled for the reception of the mail ...). Sorry for the inconvenience (now it is enabled). Peter Blaha <https://www.mail-archive.com/sear

Re: [Wien] Wavefunction above Fermi energy and normalization

2017-12-04 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: +43-1-58801-165982

Re: [Wien] Spin changes

2017-12-03 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] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

2017-12-01 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:/

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

2017-11-28 Thread Peter Blaha
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 FAX: +43-1

Re: [Wien] (rotation+translation matrix)

2017-11-23 Thread Peter Blaha
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] how to extact...Parabolfit needs small change

2017-11-22 Thread Peter Blaha
ien.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 Chemis

Re: [Wien] how to extact...Parabolfit needs small change

2017-11-22 Thread Peter Blaha
//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: +43-1-58801-165982 E

Re: [Wien] Question Regarding NMR Calculations and Nuclear quadrupole coupling Constant

2017-11-22 Thread Peter Blaha
This is a question to NMR-experimentalists. They usually know how they obtain the CS and quadrupol splitting from their experimental data. I don't think the quadrupole moment influences the value of the CS. On 11/22/2017 11:24 AM, sandeep Kumar wrote: Dear Professor Peter Blaha and Dr. Robert

Re: [Wien] LAPW2: semicore band-ranges too large [QTL-B] error

2017-11-22 Thread Peter Blaha
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://www.wien2k.at W

Re: [Wien] MAE calculation-lack of the same symmetry like crystal structure.

2017-11-21 Thread Peter Blaha
/2017 04:59 PM, Jin Cao wrote: Dear Prof. Peter Blaha and wien2k users, excuse me for seed this message twice again because this problem is so important for me and I am very very very looking forward for your reply!!! I try to calculate the MAE of two-layer Co2FeAl film with total energy

Re: [Wien] warning show during scf cycle. (WARNING: VX .gt. +1.0)

2017-11-16 Thread Peter Blaha
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

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

2017-11-16 Thread Peter Blaha
> MULT= 1 ISPLIT= 2 > Ni NPT= 781 R0=0.5000 RMT= 2.32Z: > 28.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ``` > &g

Re: [Wien] IFFT-parameters and Ef in in1

2017-11-16 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 ------

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

2017-11-16 Thread Peter Blaha
tml -- 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:

Re: [Wien] qtlb erro of Ba

2017-11-16 Thread Peter Blaha
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 Email: bl...@theochem.tu

Re: [Wien] O2 molecule continue (rmt issue)

2017-11-13 Thread Peter Blaha
hem.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, T

Re: [Wien] O2 molecule continue (rmt issue)

2017-11-13 Thread Peter Blaha
t understand above. On Monday, 13 November 2017 9:17 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: Please check the faq pages at  www.wien2k.at/reg_user/faq. I've made a couple of modifications and there is a page for cohesive and formation energies. Any suggestions are wel

Re: [Wien] O2 molecule continue (rmt issue)

2017-11-13 Thread Peter Blaha
Please check the faq pages at www.wien2k.at/reg_user/faq. I've made a couple of modifications and there is a page for cohesive and formation energies. Any suggestions are welcome. Peter Blaha On 11/13/2017 11:50 AM, Peter Blaha wrote: You must modify your O2 struct file. Make the 2

Re: [Wien] O2 molecule continue (rmt issue)

2017-11-13 Thread Peter Blaha
ilman/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] Fwd: Re: MPI stuck at lapw0

2017-11-07 Thread Peter Blaha
Time for VxV (hns) :114.8 Wall Time for VxV(hns) : 1.2 Scalapack Workspace size 100.38 and 804.35 Mb Any help is appreciated. Kind regards, Luigi -- P.Blaha ----

Re: [Wien] Diamond optimized

2017-11-06 Thread Peter Blaha
e 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: +43-1-58801-165982

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

2017-11-06 Thread Peter Blaha
-p Do I need any other special settings before this command? Besides, what is the file to find the Slater integrals and what is their identifier? Thanks. Yau Yuen YEUNG -Original Message- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

2017-11-06 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

Re: [Wien] structure of oxygen molecule

2017-11-02 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] WARNING During SCF Calculations

2017-11-02 Thread Peter Blaha
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] structure of oxygen molecule

2017-11-02 Thread Peter Blaha
uwien.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://www.imc

Re: [Wien] configuring static linking with siteconfig

2017-10-31 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] problems with gfortran when unit 6 is associated to file

2017-10-31 Thread Peter Blaha
-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: +43-1-58801-16

Re: [Wien] Are lstart energies safe for ions?

2017-10-25 Thread Peter Blaha
://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.atWIEN

[Wien] Fwd: Re: MPI stuck at lapw0

2017-10-23 Thread Peter Blaha
Forwarded Message Subject: Re: [Wien] MPI stuck at lapw0 Date: Mon, 23 Oct 2017 13:41:28 +0200 From: Peter Blaha <pbl...@theochem.tuwien.ac.at> To: Luigi Maduro - TNW <l.a.mad...@tudelft.nl> There are 2 different things: lapw0para executes: $remote $mach

Re: [Wien] negative position in rstruc. Please report .

2017-10-23 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] Fold2Bloch in parallel mode

2017-10-18 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] MPI stuck at lapw0

2017-10-17 Thread Peter Blaha
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 Ch

Re: [Wien] What are the specific reasons for 'LAPW2 crashed' or 'LAPWSO crashed'?

2017-10-12 Thread Peter Blaha
ports 'LAPWxx crashed' and 'stop error', instead of telling the specific reasons. Thank you for your atrention. Yours, Bingrui Peng from the Department of Physics, Nanjing University China -- P.Blaha ---

Re: [Wien] Bug with lapwso_mpi and ifort 18

2017-10-12 Thread Peter Blaha
Marks Sent: Wednesday, October 11, 2017 17:12 To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Bug with lapwso_mpi and ifort 18 Also, maybe try read(9,err=999)mist 999 continue On Wed, Oct 11, 2017 at 9:59 AM, Peter Blaha <pbl...@theoche

Re: [Wien] x lapw2 -p asking for password to nodes

2017-10-11 Thread Peter Blaha
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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.a

Re: [Wien] Bug with lapwso_mpi and ifort 18

2017-10-11 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

Re: [Wien] Optical properties with SO coupling

2017-10-11 Thread Peter Blaha
an/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-1060

Re: [Wien] Optical properties with SO coupling

2017-10-11 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.t

Re: [Wien] COOP

2017-10-09 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

Re: [Wien] Calculation of Electron Structure Factor by lapw3

2017-10-02 Thread Peter Blaha
and find that the value of electron structure factor Vg derived directly from case.vcoul is approximately -2pi times of the actual value of Vg. Regards, Ding On 23 Sep 2017, at 11:21 pm, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: It should work, however, you must selec

Re: [Wien] LAPW2: semicore band-ranges too large

2017-09-28 Thread Peter Blaha
e to know ? Thank you again. All the best, Luis 2017-09-27 1:49 GMT-03:00 Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>: As I said, iqtlsave should ONLY be used in very special cases (high pressure). It usually is a hi

Re: [Wien] Bug report configure_int_lapw

2017-09-27 Thread Peter Blaha
the brackets on the JATOMS lines in "case.qtl" file, things (seems to) work fine. Best regards, Hugo Strand On Mon, Sep 25, 2017 at 9:53 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: At the moment configure_int work

Re: [Wien] LAPW2: semicore band-ranges too large

2017-09-26 Thread Peter Blaha
le 23 (-ec 0.0001 -cc 0.0001). During optimization I used  "-ec 0.001 -cc 0.001 -fc 1.0"  . Do you believe that the problem can be related to a "non" fully relaxed structure ?    Thank you again !    All the best,     Luis 2017-09-25 16

Re: [Wien] LAPW2: semicore band-ranges too large

2017-09-25 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 BLAHA, Inst.f. Material

Re: [Wien] Spin suscpetibility in userguide

2017-09-23 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] LAPW1 error using HDLO's for Sm f states in SmCo5

2017-09-23 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.atW

Re: [Wien] Calculation of Electron Structure Factor by lapw3

2017-09-23 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 BLAHA, Inst.f. Material

Re: [Wien] Fermi-contact hyperfine fields

2017-09-21 Thread Peter Blaha
hcp Sc is completely wrong in DFT calculations, because GGA seems to overestimate magnetism). Peter Am 21.09.2017 um 13:37 schrieb pieper: Dear Wien2k users, I have a question about the Fermi-contact fields printed at the HFFnnn labels in the scf file. Back in 2010 Peter Blaha advised

Re: [Wien] Hardware (i7-7700k?) for WIEN2k

2017-09-19 Thread Peter Blaha
memory and faster clock speed. The advantage of a Xeon is usually that that you can combine 2-4 CPUs on a single motherboard. But usually have pay a lot for this possibility. PS: I'd certainly also get in addition a regular 2-4TB harddisk (costs nothing, but is very useful) Peter Blaha On 09/19

Re: [Wien] 2 problems with w2web

2017-09-16 Thread Peter Blaha
g in the plot arrays is confused by this. Best regards, Martin Pieper -- ------ 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] Question about large RKmax

2017-09-14 Thread Peter Blaha
:FIT (in the scf file) is not good. PPS: Since you have 5d elements, there are 4f semi-core states. For these spheres I'd put them into the core, as they are so confined an never leak out. You have to use charge-cutoff instead of E-cutoff in lstart. Regards Peter Blaha On 09/14/2017 03:34 PM

Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread Peter Blaha
or a "hint" about this, when it detects large spheres. Take it seriously when aiming for highest accuracy. To be able to make this automatically, there is a new parameter for init_lapw in batch mode: -lvns X Peter Blaha On 09/13/2017 10:10 AM, t...@theochem.tuwien.ac.at wrote: Hi

Re: [Wien] Total magnetic moment non-integer ??!

2017-09-12 Thread Peter Blaha
djermouni wrote: Dear Peter BLAHA and Wien2k users, I have calculated a diluted magnetic semiconductor DMS, and l have found ferromagnetic semiconductor with a narrow gap at E_f; basically this situation give us an integer total magnetic moment (MMT), but in my case, I have found MMT=3.097 mB. Please

Re: [Wien] _home_gentai_WIEN2k_YIG_YIG-2

2017-09-12 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.

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-28 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] fhi-gap related question

2017-08-09 Thread Peter Blaha
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

[Wien] wien2k workshop

2017-08-07 Thread Peter Blaha
, ... can be found at our web site. I hope to see many of you in Vienna. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

2017-08-07 Thread Peter Blaha
stinfo/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-106

Re: [Wien] a doubt from threads in case.InM

2017-08-04 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 FAX:

Re: [Wien] nnn too small

2017-08-03 Thread Peter Blaha
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 FAX:

Re: [Wien] kgen -so and case.klist_band

2017-07-28 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 -- P.Blaha ------

Re: [Wien] energy limit problems

2017-07-28 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.tuwie

Re: [Wien] Limit of RmtKmax

2017-07-27 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 W

Re: [Wien] XPS core binding energy

2017-07-27 Thread Peter Blaha
://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] Questions about imposing external magnetic field on no-magnetic system

2017-07-16 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 -- --

Re: [Wien] Charge convergence

2017-07-11 Thread Peter Blaha
A ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> SEARCH the MAILING-LIST at:

Re: [Wien] Questions in "initso_lapw" when using "runsp_c_lapw" to run my task

2017-07-11 Thread Peter Blaha
cture_on_spinorbit.pdf ___ 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] probelem with x lapw -band -p with w2web

2017-07-10 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

Re: [Wien] Question about "open core" treatment

2017-07-08 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-

[Wien] PhD position in G. Madsens group at the TU Vienna

2017-07-06 Thread Peter Blaha
Please find enclosed the advertisment of a PhD position in G. Madsens group at the TU Vienna. Regards -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1

Re: [Wien] Regarding PBE Calculation of Al2O3

2017-07-05 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 V

Re: [Wien] wien2k 17.1

2017-07-04 Thread Peter Blaha
perl) T Temp Path Q Quit Selection: On 7/4/2017 7:46 AM, Peter Blaha wrote: Put -fx in the first line of siteconfig and rerun. You will get a long debugging output. eventually try #!/bin/tcsh -f in the first line. Am 04.07.2017 um 15:17 schrieb Dr. K. C. Bha

Re: [Wien] wien2k 17.1

2017-07-04 Thread Peter Blaha
without any output: *Word too long.* How to short out this issue? Regards Bhamu On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Dear wien2k users, A new version of wien2k has been released and

[Wien] wien2k 17.1

2017-07-04 Thread Peter Blaha
and a new version of the mixer. Best regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

Re: [Wien] Comparison of total energy from mBJ calculations

2017-07-04 Thread Peter Blaha
g list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Comparison of total energy from mBJ calculations Dear Prof. Peter Blaha, I am using mBJ exchange potential to perform calculations on Heusler compounds in Wien2k 16.1. My question is, I

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

2017-07-04 Thread Peter Blaha
t; on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 4:07:47 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp Sorry, I mistyped it. Of cours

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

2017-07-03 Thread Peter Blaha
ook> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 1:44:06 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

2017-07-03 Thread Peter Blaha
into this *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 9:52:29 AM *To:* A Mailing list for WIEN2k users *Subject:* R

Re: [Wien] runsp_lapw -eece error

2017-07-03 Thread Peter Blaha
ive.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] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

2017-07-03 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: http://www.imc.tuwien.ac.at/TC

Re: [Wien] Any additional phase factor for the complex spherical harmonics used on wien2k

2017-07-03 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:/

Re: [Wien] Parallelization and PBS on a single computer

2017-06-29 Thread Peter Blaha
ttp://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: +43-1-5

Re: [Wien] symmetry broken for Cccm

2017-06-29 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.a

Re: [Wien] The unit of -kbT option

2017-06-28 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] Fwd: bug in relativistic decomposition in QTL?

2017-06-26 Thread Peter Blaha
1 in the struct file, but it gives the same incorrect result for 5/2 and 7/2 decomposition in the 100 case. Best regards, Jindrich PS: The reason why I look at the 100 direction is that my final goal is the analysis of 100 ferromagnet. On 06/22/2017 10:04 AM, Peter Blaha wrote: Hi,

Re: [Wien] Almost sure a bug exist in couplx.f of SRC_lapwdm for Wien2k_14.2

2017-06-23 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,

Re: [Wien] estimation of magnetic susceptibility

2017-06-22 Thread Peter Blaha
uwien.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.

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

2017-06-22 Thread Peter Blaha
or SRC_qtl which should fix the problem. Please verify. Regards Peter Blaha On 06/19/2017 11:06 AM, Jindrich Kolorenc wrote: Dear Wien2k developers, I am trying to decompose the U 5f density of states in UGa2 to j=5/2 and j=7/2 components and it appears that I am hitting a bug in the QTL program.

Re: [Wien] NMR Calculation for semimetal

2017-05-30 Thread Peter Blaha
/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

[Wien] wien2k workshop, registration open

2017-05-22 Thread Peter Blaha
fee as cheap as possible and charge for a 5-day workshop only 350 €. For the extensive hands-on sessions you need to bring your own laptop. More details with registration, information about Hotels, ... can be found at our web site. I hope to see many of you in Vienna. Peter Blaha -- Peter

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

2017-05-16 Thread Peter Blaha
/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.at

Re: [Wien] hybrids + vdW

2017-05-16 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.a

Re: [Wien] Problem with MPI

2017-05-16 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: +43-1-

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

2017-05-16 Thread Peter Blaha
thout spin-scaling must give identical E-tot) Peter Blaha On 05/16/2017 02:25 PM, Peter Blaha wrote: Yes and no. Technically I guess you can do it. However, the spin scaling is implemented only in the potential, i.e. the spin-scaling will reduce the spin-polarized Vxc and thus the magnet

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

2017-05-16 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 ------ Pet

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