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] 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] 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

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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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 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] 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] Spin Magnetic susceptibility

electron spin and field. Wether or not the electrons are localized doesn't matter. An example might be the large spin susceptibility of antiferromagnetic insulators. Best regards, --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel

Re: [Wien] The expression of spin susceptibility

. From there you should be able to convert to cgs and be able to tell us what exactly the typo is ... Best regards, --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 23.09.2017 23:55, schrieb karima Physique

[Wien] Fermi-contact hyperfine fields

am unaware of? 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] WIEN2k_17.1

the INSTALL file of libxc seems to say (and what worked with me, but I am using gfortran). 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 21.09.2017 11:41, schrieb nov...@fzu.cz

Re: [Wien] 2 problems with w2web

; -eels" if ($u); No recompile necessary. As I said before, I am no good around perl, so don't ask me why this works, i.e. where $p becomes true. I don't think the browser is to blame, since I had the misbehaviour with Firefox, Opera, and Konqueror (KDE's own browser). Best regards, Martin Piep

[Wien] 2 problems with w2web

s are only calculated?) to case.scf only during the finalizing iterations. This makes the number of iterations larger than the number of HFFnnn values. Maybe the module filling in the plot arrays is confused by this. Best regards, Martin Pieper -- Dr. Martin Pieper Karl-Franzens University Institute

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

forwarded us? Any comments on the magnetic moment Prof. Fecher told us about? Did you follow his advice? Did you even read it? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 11.09.2017 15:55, schrieb

Re: [Wien] (no subject)

found instead of your practically zero 0.05 mu_B? You will have to follow his suggestions about the initial state! --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 09.09.2017 02:08, schrieb Abderrahmane

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

, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 07.09.2017 11:02, schrieb E.A.Moore: I have been following this thread and I think there is some confusion. 1. On the thread it said

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

it in mind for fights with the referees of a publication on this. Good luck with your calculations Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 07.09.2017 00:26, schrieb Abderrahmane

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

- don't calculate). Not a bad idea, as far as I am concerned. And they do give details on VS in section 3.1 - in fact, a lot more details than you give us here about your calculations. Best regards --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010

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] 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] 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] How to simulate the ionic state of a compound?

that it says so through ETOT. ;-) 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 23.08.2017 11:16, schrieb Fecher, Gerhard: Funny discussion, I wonder wether iron (Z=26) knows

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

s a RESULT. The simulation of any property one wishes to study can proceed from there. And if the electron density of NiO does not really resemble the ionic picture, why use the ionic model to simulate things? Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute

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

. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 22.08.2017 12:19, schrieb Abderrahmane Reggad: Dear wien users I want to simulate the NiO compound in its ionic state. We know that the Ni and O atoms have

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

Of course! The local moments in an AF insulator can be anything. I just saw that there is only one type of magnetic atom in the unit cell (Ir) and did not think properly. Sorry for that one. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz

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

you determine the gap in the table? Did you plot a DOS? Is this really an insulator, or are there in fact bands crossing E_F? You might severly misjudge the (direct?) gap depending on where in k-space it is and the points in your k-list. Good luck --- Dr. Martin Pieper Karl-Franzens University

Re: [Wien] Spin part of the magnetic susceptibility

get per Tesla field. If you want/need anything more elaborate you will have to provide more information on what kind of measurement in what kind of ferromagnetic metal or semiconductor you actually are interested in (and/or read Ashcroft & Mermin). --- Dr. Martin Pieper Karl-Fran

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

is about how the applied field couples the ground state determined by DFT to any low lying excited states - and especially in magnetically ordered systems these excited states might well be beyond the scope of DFT. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

of magnetism. Personally I like the introduction to Solid State Physics by Ashcroft and Mermin. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 19.07.2017 16:02, schrieb karima Physique: From what I have

Re: [Wien] question

no -orb and -dm switches. I suggest you use the w2web interface and the examples in the UG to make yourself more familiar with the package ... Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am

Re: [Wien] Questions about imposing external magnetic field on no-magnetic system

the effects of a magnetic field. ad 2) If you apply a magnetic field experimentally in the lab you do it at all atoms. I suppose you want to model that situation. imho it makes little sense to exempt one or two of your atoms from the field. Good luck --- Dr. Martin Pieper Karl-Franzens University

[Wien] minor problems in 17.1 with w2web and siteconfig_lapw

). If all option boxes are left untouched it uses the last possibility in the list (I forgot which one that is). save_lapw from the terminal works just fine. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria

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

. So the general advise seems to be stiduy the UG - and if possible some of the references therein. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 08.07.2017 17:08, schrieb Peng Bingrui

Re: [Wien] Convergence problem in mbj potential calculation

, look what changes in your (GGA-) calculations, and keep fingers crossed that things you are interested in converge for supercells of a size you still can handle. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564

Re: [Wien] Import error, no module named numpy

mport numpy # math library This probably will not work as shown here for my terminal, meaning that numpy is either not installed, or in some unexpected place and you will have to point python to that place. You will have to look into what you did to install numpy (or a module including it,

Re: [Wien] paramagnetic or diamagnetic

of the Pauli spin susceptibility (see your favorite textbook on the theory magnetism), so it is by no means safe to simply assume its small. Greetings, Martin Pieper Am 08.05.2017 20:19, schrieb Peter Blaha: In an insulator/semiconductor you have only the orbital part of the susceptibility. This can

Re: [Wien] change of lattice parameters while alloying

but different configuration. Martin Pieper Am 09.05.2017 01:55, schrieb Dr. K. C. Bhamu: Dear Wien2k Users I am alloying a quaternery compound: replacing Cr with Br one by one. What I see is, the pristine compound is cubic with 225 SG. When I replace Cl by Br one by one then lattice

Re: [Wien] DOS of slab

is to specify which states he wants to give the honor of being part of team 'topmost layer' - then to project on them. And my best wishes for the most difficult part: convince his audience that the choice is convincing for the point to be made. ;-) Martin Pieper Am 08.05.2017 08:29, sch

Re: [Wien] DOS of slab

/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 ___ Wien

Re: [Wien] Band gap calculation of C diamond structure

the units in struct right) and start the scf only when everything went ok. ... and keep fingers crossed --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 13.02.2017 09:18, schrieb Abhilash Patra: Dear Wien2k

Re: [Wien] d-eg orbitals are not effected by applying Ueff

) U MUST produce a gap. Here the real experts might provide more useful comments. 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 28.01.2017 01:21, schrieb venkatesh

Re: [Wien] d-eg orbitals are not effected by applying Ueff

/ supercells / symmetries? 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 26.01.2017 19:17, schrieb venkatesh chandragiri: Dear Prof. Lyudmila Dobysheva Thanks for your reply

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

some additional potential with simply is not there in your material. And using spheres you certainely cannot avoid some intermediate space between them. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

to model. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 28.11.2016 08:33, schrieb Fecher, Gerhard: I hope you agree that Pt is paramagnetic I did two calculations for Pt, one was spin polarized the other

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

entials arising from U or hybrids are set to zero. Not strictly what happens in the material, but a way to improve the model significantly and keep the calculation viable. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)31

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

the ground state that DFT is concerned with. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 26.11.2016 22:30, schrieb Abderrahmane Reggad: Thank you Prof Blaha for your quick answer. The Ni atom is 3d

Re: [Wien] question about tetra's choice of Emax

the cases where the tetra's and lapw1's automatic setting of Emax might have difficulties. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 21.11.2016 09:48, schrieb Lyudmila Dobysheva: 17.11.2016 16:47, pieper

Re: [Wien] orbital moment-mBJ

High Komal, please consult the LAPWDM sections in the user guide. There calculation of the orbital moment is explained. 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

Re: [Wien] question about tetra's choice of Emax

0. . . . -- --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 16.11.2016 07:41, schrieb Peter Blaha: The DOS is calculated up to a value for which we can guarantee that the DOS is correct and complete. Of

[Wien] question about tetra's choice of Emax

an Emax that will generate a band with a band minimum above E_F. Why not have tetra choose Emax as the minimum of the Emax input in .int and the highest Band-MAXIMUM? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380

Re: [Wien] No convergence during Volume Optimization

wanders helpless around, lost in a multidimensional world ... 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 13.11.2016 19:14, schrieb Abderrahmane Reggad: Thank you Dr Pieper

Re: [Wien] No convergence during Volume Optimization

in the user guide, and perhaps the 'Optimization Notes' of L. D. Marks that you will find on the Wien2k website. I am completely unable to improve on those. Best luck Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel

Re: [Wien] Minimization before Volume Optimization ?

sgroup (or other scripts in the initialization) does'nt change the positions of the atoms, it changes the basis used to describe the positions. 'Optimization' is done with respect to internal forces, or energy, both unknown at that step. Good luck Martin Pieper --- Dr. Martin Pieper Karl

Re: [Wien] Is there an effect of SO on the ground state

different. A drastic example: SO interaction may lead to non-collinear helical spin structures - which are outside the scope of standard Wien2k. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 30.10.2016 14

Re: [Wien] Is there an effect of SO on the ground state

consider SO because it changes energy differences and might split degeneracies. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 29.10.2016 23:20, schrieb Abderrahmane Reggad: Hello again I am waiting

Re: [Wien] 答复: HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

, but there I am no epert and I dont know anything about your server anyway. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 21.07.2016 17:40, schrieb Jing Qun: Thanks. These are neither ERROR messages nor

Re: [Wien] HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

Question is, is there anything wrong? Are these parts of ERROR messages or at least WARNINGS, or are they just echoes, your job(s) telling you what they are doing? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380

Re: [Wien] x nn failed

during installation? - What does the error message file of nn say? A recommendation: As a beginner use the w2web interface! It goes a long way to help keeping the correct sequence of tasks, setting defaults and so on. Good luck --- Dr. Martin Pieper Karl-Franzens University Institute

Re: [Wien] Fwd: Strain

of instabilities in your structure. 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 04.12.2015 15:25, schrieb Muhammad Sajjad: Dear Tomas and Fecher Thank you very much. It is working

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

, the reason was some warning sentence in the UG sec. 7.3 about possible instabilities of the SCF for LDA+U without SO. Maybe I circumvented your initialization problems that way. Good luck Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010

Re: [Wien] large deviation of atomic volume in BiNi compound

-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals K. Lejaeghere , V. Van Speybroeck , G. Van Oost & S. Cottenier http://dx.doi.org/10.1080/10408436.2013.772503 Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Phy

Re: [Wien] large deviation of atomic volume in BiNi compound

the elements you deal with maybe magnetic? What are the forces in your calculations? Good luck, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 10:21, schrieb Tomas Kana: Dear Wien2k

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

said: this is a magnetic case so you have to use complex versions, especially case.indmc! Good luck Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 09.11.2015 21:59, schrieb Jing-Han Chen: Thanks

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

crossed that it checks out with an input file error Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 09.11.2015 08:51, schrieb Fecher, Gerhard: I tried it once for Pt and it worked most probably

Re: [Wien] Can we perform layered AFM calculations with Wien2k?

supercells so think, before you start. 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 28.09.2015 18:43, schrieb Krishnaveni. S: Ref: Electronic Structure, Chemical Bonding, and Finite

Re: [Wien] Error in init_lapw

it with your favorite viewer (perhaps with xcrysden as recommended in the user guide). When it looks ok try nn again. Best luck, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 22.09.2015 09:12, schrieb

Re: [Wien] Diference in EFG values

can then occure because that code only considers core states for the EFG? 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 15.09.2015 13:55, schrieb Stefaan Cottenier: According to my

Re: [Wien] need your help please

macroscopic properties from ensemble averages of these. I hope this does not add to your confusion, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 15.09.2015 10:20, schrieb sikander Azam: Resp. all I am

Re: [Wien] Energy vs Volume is linear!

. 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 09.09.2015 03:43, schrieb Marzieh Gh: Dear Prof.Blaha & Tran I have calculated optimization of supercell (1*1*2). But Energ

Re: [Wien] f orbital under an external magnetic field

would expect it to show in the susceptibility as well. Good luck with this interesting problem Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 06.08.2015 15:47, schrieb Bin Shao: Dear Martin

Re: [Wien] (no subject)

wrong in the calculations. Or your computational model of the situation is wrong. Or your system is not in the ground state. Or ... Best luck with your coparisons Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel

Re: [Wien] correct parameters for geometry optimization in magnetic states

). Usually the scf-cycle does not change the initial magnetic state from FM (or PM) to AFM but stays in the local minimum of that spin arrangement. Good luck, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0

Re: [Wien] error on SCF calculation

Dear Rachida, Pavel asked you to check if lapw1c exists - the c at the end is important! Does ZnS need the complex version? Did you have any error messages during initialization? Are you able to do SCF's on example structures (the TiC example)? Best regards, Martin Pieper --- Dr. Martin

Re: [Wien] AFM calculations for YBCO6

of the intermediate turn angle phase formed during AFI to AFII reordering in {YBa$_2$Cu$_{3-x}$Al$_x$O$_{6+\delta}$}, Physical Review B, 1997, 56, no.2, p 940 Allow me to suggest in addition my own work K. Nehrke and M. W. Pieper and T. Wolf, Local magnetic properties of PrBa2Cu3O6+x: {NMR} and {NQR

Re: [Wien] AFM calculations for YBCO6

be different from 123 (consult the UG for this procedure). 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 15.05.2015 14:32, schrieb Madesis Ioannis(John): Good evening everyone

Re: [Wien] A few (more) elementary -so questions (with onsite -eece)

with collinear magnetic moments: The axial symmetry is introduced as a global symmetry. The direction of the axis is the same in all muffin-tin spheres. I expect the Wienncm code handles this on basis of the local symmetry. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics

Re: [Wien] A few (more) elementary -so questions (with onsite -eece)

for a magnetization otherwise it won't appear when you calculate expectation values. Personally I find Pavel's 'lecture on spin-orbit.ps' here in the Wien documentation files (I hope it's still there) very illuminating. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics

Re: [Wien] Physical significance of magnetization direction with -so

is sensitive to magnetic fields. For 4f-shells which are shielded by outer d- and s-shells H_so is frequently dominant and Hund's third rule often survives, allowing to calculate J and consider the dependance of the energy on its direction in the lattice. Martin --- Dr. Martin Pieper Karl-Franzens

Re: [Wien] Crystal field splitting

approximate the situation by a cubic crystal field, then take into account, say, tetragonal distortions of the ideal octahedron, and so on, lowering symmetry in each step. I hope this helps, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz

Re: [Wien] Crystal field splitting

) will reflect these symmetries. The point group symmetries are tabulated, e.g. for the Wyckoff positions at the Bilbao server (http://www.cryst.ehu.es/) Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380

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