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] 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] 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] 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] 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

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] 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] 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] 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

[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] 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

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

. 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] 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

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] 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] 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

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?

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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

[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 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

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] 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] 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] 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] 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] 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] 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] 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?

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?

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 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] 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] 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

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

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

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] (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

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

[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] 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

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] 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

[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] 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

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] 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] 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] 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] 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] 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] 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

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] 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] 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] 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] 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] 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] 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] 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] 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] 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

[Wien] (no subject)

There is little information on what you did - my guess is a problem with gnuplot ... is it installed? Martin Pieper On Mon, 5 Dec 2011 10:39:53 +0800, bakhtiar ul Haq wrote: > Hi Dear Wien usres! > I am running wien version 2011 on Fedora 15. The purpose of my calculations > is t

[Wien] Magnetic moment for AFM configuration

++ -- ++ -- vacuum spacer chmiesorption layer ++ -- ++ -- . . . could easily be the result of a supercell construction - and it would NOT be compatible with an overall AFM solution. Best regards, Martin Pieper On Tue, 24 Jan 2012 21:00:58 -0600, Jianguang Wang wrote

[Wien] HFF in FSM calculations

spin densities and HFF in case.scf? I assume they are they ok? Or, if not, how do I get the correct values? Best regards, Martin Pieper -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564

Re: [Wien] How to Specify Compiler

ging Makefile in SRC_supercell > changing Makefile in SRC_symmetry > changing Makefile in SRC_symmetso > changing Makefile in SRC_telnes3 > No Makefile.orig in SRC_templates, leaving directory. > changing Makefile in SRC_tetra > changing Makefile in SRC_trig > changing Makefile in SRC_txspec > No Makefile.orig in SRC_usersguide_html, leaving directory. > changing Makefile in SRC_vecpratt > No Makefile.orig in SRC_w2web, leaving directory. > > Press RETURN to continue -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universitätsplatz 5 A-8010 Graz Austria Tel. +43-316-380-8564 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Band gap as a function of effective U - LDA+U(SIC)

u generate case.indm? Since your case is magnetic you most probably need case.indmc! Do you use w2web? Did you switch on orb and dm there? And finally: Does your ferrite structure REALLY contain 11 inequivalent Fe atoms? Best regards, Martin Pieper On Tue, 29 Jan 2013 09:46:02 -0600, Jihoon Park wro

Re: [Wien] Fwd: How to force a particular charge state

ochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-

Re: [Wien] An error while performing SCF

cessful run? I am a little suspicious about you mentioning 'lapw2c': Is this a complex case (magnetic or without inversion)? Best luck, Martin Pieper On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad wrote: > Respected members > > Sorry, some text was missing in the first

Re: [Wien] Different local magnetic moments in x- and y-directions

knowledge. You only could do a (collinear!) fixed spin moment calculation (see FSM calculation in the UG), which is WITHOUT spin-orbit, and see what happens in an SCF with spin-orbit from there. Best regards, Martin Pieper On Thu, 18 Apr 2013 14:53:27 +0530, "Ghosh SUDDHASATTWA" wro

Re: [Wien] An error while performing SCF

rors? With 4GB on core i5 you may run into memory limits with a magnetic "transition metal doped CdTe for 25 percent doping concentration" (see UG installation section for memory requirements). Best luck, Martin Pieper On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad wrote: > De

Re: [Wien] An error while performing SCF

omehow the case directory got messed up. In such a case I tend to -create a new case, - copy only the old .struct file into the corresponding directory - rename this struct file to the new case name - look with structgen if that went ok - run the initialization and the SCF Best luck Martin Pieper A

Re: [Wien] Error in TiC suercell nn calculation

Hello, Vishal Jain, Gavin is right, the Warnings should disappear if you accept to use the new case_nn.struct generated by nn. Do sgroup after accepting to replace case.struct by case_nn.struct. This will find the new space group and symmetries (you broke some symmetries by removing the atom).

Re: [Wien] LAPW Crashes-Please help

tural relaxation (if it fits in your computer), etc. pp. ... and keep fingers crossed Martin Pieper Am 31.05.2013 22:20, schrieb Alex Animalu: Dear Prof. Laurence, Yes. Pt3 has 50% occupancy. Please, guide me on how to get the structure file correctly. Thanks for your help. FROM: Laurence Mark

Re: [Wien] Help for applying Hubbard U correction

specific questions. Regards, Martin Pieper Am 04.07.2013 14:52, schrieb Mamta Chauhan: Dear Wien2k users, I want to apply hubbard U correction in my calculations. Please help me and suggest me to apply hubbard u correction. Thanks and regards, mamta

Re: [Wien] Help for applying Hubbard U correction

find the line by line format of case.inorb (subsection 7.2.3), where you see that especially lines 1, 3ff and 5ff are the answer to this problem. Don't forget to adapt case.indm! Good luck Martin Pieper Am 08.07.2013 08:53, schrieb Rocquefelte: Could you clarify your question

Re: [Wien] extrnal magnetic field effect

magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic

Re: [Wien] extrnal magnetic field effect

or DFT calculations? Materials with a field induced magnetic transition? Good luck Martin Pieper Am 10.07.2013 19:12, schrieb majid yazdani: Dears Prof. Blaha and Martin Pieper Thanks for your reply I use the unit cell for my calculations. Is this similar to the electric field? When I grep the MMT

Re: [Wien] error in supercell construction for constrained DFT calculation

Dear Wasim, I am far from being an expert, but when you call supercell you shift all atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe nn has difficulties with that. Best regards, Martin Pieper Am 15.07.2013 08:55, schrieb wasim raja Mondal: Dear wien2k experts

[Wien] Problem with LAPWSO + ORB(nmod=3)

presenting the template since it seems that the script misses it in complex cases) 11) scf-cycle, spin-pol, k-parallel, so, dm, orb: crash in lapwso with .dayfile: Calculating fccniso in /home/pieper/WIEN2k/Fccni/fccniso on tschucktschuck with PID 19259 start (Fr 5. M??r 14:39:08 CET 2010)

[Wien] Fermi contact Interaction

On Mon, 8 Mar 2010 19:49:31 -0600, Vladimir Michaelis wrote: > Hello, > >I have a paramagnetic unit cell with a Re with an electron spin of 1 >and three other non-paramagnetic ions. I have built a supercell and >have run these calculations a few times using various number of kpoints,

[Wien] [Wien2k Users] Error in Internal Coordinates minimization

if 4 parameters per atom given" > > > > > > Suddhasattwa -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564

[Wien] SDW calculation ?

A late contribution to a closed case: If the SDW is not a linear polarized wave but a helical one (I don't know for Cr) you will, to my knowledge, also be unable to model it exactly using the standard version of Wien2k, which only knows colinear spin structures. Best regards, Martin Piepe

[Wien] MAE

Dear Irina, I myself never really tried to calculate the MAE, so take this with a grain of salt and take replies of people with real experience more serious than this:

[Wien] MAE

is in the SCF files. So I >> analysed SCF-files and I saw that total Energy almost the same as one >> in my previous calculations without external field. >> >> I'll be very pleased if anyone would tell me, what was wrong in my >> actions. >> >> Best regards, &

[Wien] spin-orbit coupling and magnetic anisotropy

ourse, particularly important for spin-1/2 systems like Cu2+ where the single-ion anisotropy vanishes. Best regards, Martin -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564

[Wien] Reg: orbital magnetic moment

g this command I am getting the error > stop error: the required input file case.indmc for the next step > could > not be found >please give suggestion in this regards > -- -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tspl

[Wien] SOC basic question

ameters > just help/allow the convergence, or do they change the resulting > converged band structure. > > Regards, > Lukasz > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/

  1   2   >