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

. There are more complicated cases where you may have to guide the scf to the correct symmetry by populating the density matrices accordingly - this has been discussed in the mailing list a lot - see also option -orbc in the UG. Good luck Martin Pieper --- Dr. Martin Pieper Karl-Franzens University

Re: [Wien] How to simulate the ionic state of a compound?

time. Best regards Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 24.08.2017 02:23, schrieb Abderrahmane Reggad: Thank you for all for the rich discussion If I introduce the Ni atom and I

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

of the problematic orbitals by hand and let the scf cycle dig itself in in that state by using the option -orbc. This also has been explained in posts in this mailing list before - perhaps most detailed by prof. Tran. Good luck with your calculations --- Dr. Martin Pieper Karl-Franzens University Institute

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

is valid only within some domain more or less clearly defined by such assumptions. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 05.09.2017 07:45, schrieb Fecher, Gerhard: About what moment are you

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

etc.). I hope one of the two works in your case as well --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 20.10.2017 10:25, schrieb mohamed mahdi: i m trying to performe a calculation for ErCo4.5Si0.5

Re: [Wien] Querry in a resultant structure

along basis directions ...) are sufficient. There is no guarantee for this to be the case. You may have to work out the fitting new shape and the positions of the atoms in the new unit cell using additional tools. I hope this helps, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University

Re: [Wien] HDLO and LVNS

regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 12.11.2017 23:46, schrieb delamora: Thank you, but I think that the usersguide should have a minimal explanation, for example, the two

Re: [Wien] Ueff

with Wien2k' by Elias Assmann Wien, workshop 2013, ldau.pdf among the documentations on the Wien2k site [2] G. K. H. Madsen and P. Novák, Europhys. Lett. 69, 777 (2005) --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380

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

of the Hamiltonian for magnetic field and quadrupole interaction. Best regards, --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 22.11.2017 13:33, schrieb Peter Blaha: This is a question to NMR-experimentalists

Re: [Wien] charged and neutral cell

directory and restart there by modifying your file case.struct - perhaps using programs like structgen and supercell. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 30.11.2017 06:12, schrieb chin

Re: [Wien] Number of charge concentration in the system

(n_i*Z_i). The concentration is c=N/V. And yes, volume V as well as total number of electrons N are printed in Wien2k's result file ... --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 01.11.2017 05:19

Re: [Wien] Number of charge concentration in the system

(the number of valence electrons, like file case.in2) Or view case.scf in your favorite editor and search for 'UNIT CELL', 'NUCLEAR', 'VALENCE', or labels likes ':VOL', ':NOE', ':NEC', ... See the UG for a list and an explanation what (most of) the labels mean. --- Dr. Martin Pieper Karl

Re: [Wien] charged and neutral cell

are interested in, each in fresh case directory. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 30.11.2017 20:27, schrieb chin Sabsu: Dear Pieper Sir, Thank you for detailed reply. Okay, I understood few

Re: [Wien] Querry in a resultant structure

really want these neighbors being antiparallel, or if it's the neighbours at some other distance. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 24.10.2017 14:04, schrieb

Re: [Wien] Querry in a resultant structure

along the (1,1,1) direction. Is there a 3-fold symmetry? I hope this helps, --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 25.10.2017 22:39, schrieb Abderrahmane Reggad: Hello again Here is the 3

Re: [Wien] Regarding Local environments of individual atom in a structure

user guide) ... I hope this helps. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 18.09.2018 12:34, schrieb sandeep Kumar: Dear Prof. Peter Blaha and WIEN2k Users, I am tr

Re: [Wien] Problem with DOS

, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 14.01.2019 23:49, schrieb Wien2k User: Dear wien2k users: The band structure has given a very fine band but when I plot the corresponding

Re: [Wien] somethint about the symmetry in the struct file

mean that one, and you want to have it at the top of the list? May I ask WHY you want change the sequence of symmetry operations? Good luck, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am

Re: [Wien] Qestion about DOS results

with this single magnetic U, but doubling (multiplying) the unit cell and pointing the moment the opposite way in the second unit cell. However, this becomes computationaly expensive pretty fast ... Good luck, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics

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

out of symmetry in some plausible direction). And remember, EFG is short range - from my experience even a 2x2x2 supercell may give you a good idea what happens. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380

Re: [Wien] Augmented Plane Wave

Dear Pablo, I suspect your problem occurs because you left out the word which "Augmented" refers too: It is an "Augmented Plane Wave Method", that is, the Method is augmented (including additional basis functions), not the plane waves (in amplitude or intensity). Best reg

Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

, ... This may introduce an additional parameter in your comparisons of your structures. If you are using an older version of Wien2k, upgrade! Wien26_16 had a bug with DFT+U (see https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15590.html). Best regards, Martin Pieper --- Dr

Re: [Wien] In which approach the magnetism is treated in the Wien2k Code ?

into account, regardless of wether its itinerant or localized. Best regards --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2019-12-10 21:46, schrieb Abderrahmane Reggad: Helli wien users I want to know

Re: [Wien] x symmetso error

file (with lowest symmetry) for ALL calculations where you want compare total energies (e.g. magnetic anisotropy) Best regards --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2019-12-16 10:48, schrieb

Re: [Wien] Spin-polarization and spin-orbit coupling

stuff to keep you busy for a long time. Personally, I like a review of A. Becke: THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014) --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2019-09-24 08:23, schrieb

Re: [Wien] AFM type II

to represent the AFM structure (depending on the distance between lattice planes in your structure without AFM order). Good luck with figuring out the directions and lengths of wave vectors in your structure yourself, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute

Re: [Wien] AFM type II

Dear Gerhard, nice ... thanks a lot for the references! Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-29 13:16, schrieb Fecher, Gerhard: Dear Martin, this concerns your

Re: [Wien] AFM type II

NOT use wikipedia or this mailing list and its archive as a substitute for such a reading. It will not work. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-27 17:45, schrieb djamel slamnia: WHEN I

Re: [Wien] density matrix is not positive

, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-08 16:10, schrieb Laurence Marks: Yet more pedagogy... Over the last few years I have been trying to add to the mixer algorithms so it can

Re: [Wien] density matrix is not positive

back to proper density operators during convergence? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-04 11:50, schrieb Peter Blaha: I repeated your calculations. Yes, intermediately I also got

[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

. Optimize.job was run and it did not give any errors. (Removed # from x dstart only) When I chose energy vs volume in plot; it gave a linear variation and not like what is given in the UG guide for TiC. Can you please tell me if I have done any mistake? Suddhasattwa Ghosh -- Dr. Martin W. Pieper

[Wien] [SPAM?] Re: [SPAM?] Help about Spin configration in FM/I/FM trilayers

the Email name you#39;ve always wanted on the new @ymail and @rocketmail. Hurry before someone else does! http://mail.promotions.yahoo.com/newdomains/aa/ -- Dr. Martin W. Pieper Institut f. Physik, Karl-Franzens Universit?t Graz Universit?tsplatz 5, A - 8010 Graz, AUSTRIA Tel.: +43-316-380

<    1   2