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

o 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: W

Re: [Wien] AFM type II

ice you will need 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 Uni

Re: [Wien] density matrix is not positive

tions, 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 i

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 these

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 ?

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 in

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

nough 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, sc

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

y Novak, Madsen, ... 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

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

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 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 cor

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

most probably 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)31

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

oring atom(s) a tiny bit 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 Aus

Re: [Wien] Qestion about DOS results

n sticking 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 Insti

Re: [Wien] The question about the calculation with the magnetic field

differences you observed. 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 10.10.2018 09:53, schrieb 李艳丽: Hello, I carried out the calculations with the external magnetic field

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

(see 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

Re: [Wien] charged and neutral cell

ct structure you 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. Ok

Re: [Wien] charged and neutral cell

case 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

Re: [Wien] Ueff

trons 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.:

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

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

d in that package. 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 12.11.2017 23:46, schrieb delamora: Thank you, but I think that the usersguide should have a minimal explanat

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

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

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

again and decide if you 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

Re: [Wien] Querry in a resultant structure

ell (double the cell 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

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

4 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 ErCo4.5

Re: [Wien] Spin Magnetic susceptibility

on between 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 G

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

Re: [Wien] Unit of magnétic suscptibility

It's as simple as you guessed, you have to convert between a molar (number) density and a mass density: (emu/mol) = (emu/mol)*1 = (emu/mol)*(g/g) = (emu/g)*(g/mol) Best regards --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austri

Re: [Wien] Unit of magnétic suscptibility

Hi Karima, see e.g. http://www.ieeemagnetics.org/index.php?option=com_content&view=article&id=118&Itemid=107 Best regards, --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 22.09.2017 15

Re: [Wien] Fermi-contact hyperfine fields

Thanks a lot for the explanation. So, since my main interest is magnetic materials moments on outer shells polarizing core s-electrons will remain problematic ... (sigh) --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316

[Wien] Fermi-contact hyperfine fields

hat I 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

Re: [Wien] WIEN2k_17.1

s what 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

Re: [Wien] 2 problems with w2web

dline .= " -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 bro

Re: [Wien] 2 problems with w2web

to MMI's would be ok with me. Or, if you are interested, I can mail the few python lines I use to read plot arrays for gnuplot from case.scf files. Perl certainely can do something very similar. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Ph

[Wien] 2 problems with w2web

nn labels are printed (perhaps HFF'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 Pi

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)

echer 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 Abderra

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

xperiment. 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 07.09.2017 11:02, schrieb E.A.Moore: I have been following this thread and I think there is some confusion. 1. On th

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

onvince us, but keep 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,

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

ic field (which they - and you - 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

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

w and rule of physics 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:

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

matrix 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 Unive

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

e enough. 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-Fran

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

n his/her free 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 th

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

at 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 th

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

ESULT. 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?

--- Dr. 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 hav

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)

. So, how did 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-Fran

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

r, the susceptibility 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 Univer

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

ot a specialized treatment 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 kari

Re: [Wien] question

t has 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

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

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

ructural relaxations, 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.:

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

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

stion then 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 0

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

u got 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 W

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] Different convergences in Non-SP and SP methods

that they are not! --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 03.01.2017 11:26, schrieb Abderrahmane Reggad: Thank you Mr delamora for your reply You have got a 0.003Ry/Cr difference between Cr

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

& Mermin). Or you can take it for granted that Wien2k does its very best to model the electronic structure correctly - especially localized and itinerant as limiting behavior. The more difficult (and interesting) possibilities are in between. --- Dr. Martin Pieper Karl-Franzens Univer

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

e wants 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

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

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

e 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: 17.11.201

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

. The same argument works for Co, and to my knowledge for Fe, though its less accurate there, and it breaks down for Mn. So maybe fcc-Fe and fcc-Ni are other examples - I didn't try. Thanks again, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplat

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

0.29294 ATOM=1 L= 2 --- 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 16:06, schrieb Peter Blaha: The question is: what does your scf2up/dn files (and the scf1up/dn files say ? I

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 cours

[Wien] question about tetra's choice of Emax

as to guess 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.:

Re: [Wien] No convergence during Volume Optimization

e ingredient and the poor scf 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 Abderrahman

Re: [Wien] No convergence during Volume Optimization

re 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

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. Mar

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

differences. Are they reasonable? Good luck with the 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 31.10.2016 19:53, schrieb Abderrahmane Reggad: Thank you Dr Pieper for the detailed

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 for

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

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 of

Re: [Wien] Comparison between ab inito calculation and "measurement" result

hysical situation at 300 K would be that it actually works in lot of cases. When it does not work one usually can find fairly specific reasons for the failure (low lying excitations, structural phase transitions ...) and improve things from there in a systematic way. Best regards, Martin -

Re: [Wien] Fwd: Strain

orm you 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

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

ually, 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

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

nsity-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 o

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] 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)

ngers 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 the

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

tacking), you will need large 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

Re: [Wien] Error in init_lapw

inspect 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

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

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