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

2010-03-05 Thread pieper
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) with lapw0

[Wien] Fermi contact Interaction

2010-03-09 Thread pieper
On Mon, 8 Mar 2010 19:49:31 -0600, Vladimir Michaelis vladimirkm at gmail.com 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

[Wien] MAE

2011-04-26 Thread pieper
if anyone would tell me, what was wrong in my actions. Best regards, Irina ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik

[Wien] spin-orbit coupling and magnetic anisotropy

2011-05-25 Thread pieper
, 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

2011-07-29 Thread pieper
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?tsplatz 5 A-8010 Graz Austria Tel

[Wien] SOC basic question

2011-10-18 Thread pieper
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/mailman/listinfo/wien -- Dr. Martin Pieper Karl-Franzens

[Wien] (no subject)

2011-12-05 Thread pieper
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 bakhtiarjadoon at gmail.com wrote: Hi Dear Wien usres! I am running wien version 2011 on Fedora 15. The purpose of my

[Wien] Magnetic moment for AFM configuration

2012-01-25 Thread pieper
++ -- ++ -- 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 jw33293

[Wien] HFF in FSM calculations

2012-01-30 Thread pieper
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] Fwd: How to force a particular charge state

2013-04-17 Thread pieper
-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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

Re: [Wien] An error while performing SCF

2013-04-18 Thread pieper
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 sajja...@gmail.com wrote: Respected members Sorry, some text was missing in the first mail. Please read

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

2013-04-18 Thread pieper
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 ssgh

Re: [Wien] Error in TiC suercell nn calculation

2013-05-03 Thread pieper
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

Re: [Wien] LAPW Crashes-Please help

2013-06-03 Thread pieper
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 Marks l-ma

Re: [Wien] Help for applying Hubbard U correction

2013-07-05 Thread pieper
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

2013-07-08 Thread pieper
will 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? One

Re: [Wien] extrnal magnetic field effect

2013-07-10 Thread pieper
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

2013-07-10 Thread pieper
? 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 MMTOT see

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

2013-07-15 Thread pieper
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

Re: [Wien] Reg: Supercell calculation

2013-11-13 Thread pieper
Dear Swetha Gummula, The physical properties of a material do not depend on wether or not you make use of symmetry properties when you calculate them. This is true also if you use Wien2k for your calculations - with the caveat that you should be careful to converge the scf to the same degree

Re: [Wien] LSDA+U+SO orbital moment and spin moment

2013-11-27 Thread pieper
My first guess would be that the local coordinate systems at the sites in question do not coincide with the crystalografic coordinate system. The orbitals and moments are handled in local coordinates while you orient the magnetization along some direction in the crystalografic basis. Your

Re: [Wien] NMR and Hyperfine coupling

2013-12-03 Thread pieper
I used only Wien2k 12.1 for this, but I think this is the same with 13.1: You get the hyperfine coupling constant A in [kG/mu_B] by dividing the HFF (Fermi-contact or B_orb, depending on which hyperfine coupling you are interested in) by the corresponding moment (see case.scf). You probably

Re: [Wien] Effect of a finite nucleus on electron density at the nucleus

2014-01-17 Thread pieper
, Martin Pieper Am 17.01.2014 14:32, schrieb Peter Blaha: In principle you are absolutely right. The question is only, for wich property does it really matter. At the moment I do not have plans to put a finite nucleus into the code myself. On 01/17/2014 01:03 PM, Amlan Ray wrote: Dear

Re: [Wien] Effect of finite nucleus on electron density at the nucleus

2014-01-19 Thread pieper
(and would appreciate to know why), but I doubt that calculating the DFT with finite size nuclei makes sense until something like such a proper expectation value replaces the extrapolation from the innermost mesh point . Best regards Martin Pieper Am 18.01.2014 16:04, schrieb Amlan Ray

Re: [Wien] question regarding

2014-05-07 Thread pieper
Wien2k. Look into the firewall settings of the machine running Wien2k and the network servers in between. Good look! --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 07.05.2014 09:56, schrieb Muhammad Sajjad

Re: [Wien] optimization internal positions

2014-05-19 Thread pieper
In general, follow the extensive description in the user guide. You have a warning of overlapping spheres - why did you INCREASE the RMT's??? Check your structure, look into output nn if the distances are ok and reduce the RMT's by proabably a few per cent. Good look --- Dr. Martin Pieper

Re: [Wien] Formula in the procedure

2014-05-27 Thread pieper
in that context. Possibly your differing prefactor has its origin somewhere there, maybe by taking m at the nuclear site (delta-function) instead of averaging over the Thompson-radius. Good luck, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz

Re: [Wien] SO+U

2014-07-29 Thread pieper
The most basic thing you want to do is read the User Guide. Especially sections on SO and orbital potentials (in my Wien2k 12.1 version sec. 4.5.5, 5.2.17 on initso_lapw, sec. 7.2 on orb, sec. 7.4 on lapxwo, sec. 7.7 on lapwdm, the example fcc-Ni, sections 8.1, 8.2 on tetra and qtl to plot

Re: [Wien] Calculation about the effect of external magnetic field

2014-09-03 Thread pieper
in the field you chose - I expect something like 1 T - so maybe you calculate 1 mu_B*1 T ... then decide if you should be able to see the shift in energy corresponding to that field. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics

Re: [Wien] Calculation about the effect of external magnetic field

2014-09-05 Thread pieper
a commented example input file for NiO. Note that the additional potential is applied only to the electrons you specify, and only within the RMT. How the corresponding rearrangement of the bands affects E_F is calculated in the SCF cycles. Best regards, Martin Pieper --- Dr. Martin Pieper Karl

Re: [Wien] Crystal field splitting

2014-11-03 Thread pieper
) 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

Re: [Wien] Crystal field splitting

2014-11-04 Thread pieper
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] Physical significance of magnetization direction with -so

2015-05-04 Thread pieper
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] A few (more) elementary -so questions (with onsite -eece)

2015-05-06 Thread pieper
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)

2015-05-05 Thread pieper
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] AFM calculations for YBCO6

2015-05-15 Thread pieper
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] AFM calculations for YBCO6

2015-05-18 Thread pieper
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] (no subject)

2015-06-10 Thread pieper
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] error on SCF calculation

2015-05-20 Thread pieper
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] correct parameters for geometry optimization in magnetic states

2015-05-26 Thread pieper
). 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] f orbital under an external magnetic field

2015-08-06 Thread pieper
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] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-11 Thread pieper
, 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

2015-11-10 Thread pieper
-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

2015-11-10 Thread pieper
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)

2015-11-10 Thread pieper
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)

2015-11-09 Thread pieper
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] Energy vs Volume is linear!

2015-09-09 Thread pieper
. 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] Diference in EFG values

2015-09-16 Thread pieper
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

2015-09-16 Thread pieper
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] Can we perform layered AFM calculations with Wien2k?

2015-09-29 Thread pieper
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

2015-09-22 Thread pieper
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] Fwd: Strain

2015-12-07 Thread pieper
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] Comparison between ab inito calculation and "measurement" result

2016-01-28 Thread pieper
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 --- Dr. Martin Pieper

Re: [Wien] x nn failed

2016-05-19 Thread pieper
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] 答复: HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

2016-07-21 Thread pieper
, 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

2016-07-21 Thread pieper
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] d-eg orbitals are not effected by applying Ueff

2017-01-28 Thread pieper
) 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

2017-01-27 Thread pieper
/ 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] Band gap calculation of C diamond structure

2017-02-13 Thread pieper
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] Is there an effect of SO on the ground state

2016-10-30 Thread pieper
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] Minimization before Volume Optimization ?

2016-11-11 Thread pieper
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] No convergence during Volume Optimization

2016-11-12 Thread pieper
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] No convergence during Volume Optimization

2016-11-14 Thread pieper
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

[Wien] question about tetra's choice of Emax

2016-11-15 Thread pieper
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] question about tetra's choice of Emax

2016-11-16 Thread pieper
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 ? In case.in1

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

2016-11-17 Thread pieper
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 Universitätsplatz 5 A-8010 Graz

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

2016-11-16 Thread pieper
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

Re: [Wien] orbital moment-mBJ

2016-11-17 Thread pieper
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

2016-11-21 Thread pieper
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] Is there an effect of SO on the ground state

2016-11-01 Thread pieper
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

2016-10-31 Thread pieper
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] Discrepancy in the simulation of the paramagnetic state

2016-11-26 Thread pieper
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] How to include the localized d orbitals in the atomic spheres?

2016-11-29 Thread pieper
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

2016-11-29 Thread pieper
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?

2016-11-30 Thread pieper
& 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?

2016-11-30 Thread pieper
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] Questions about imposing external magnetic field on no-magnetic system

2017-07-11 Thread pieper
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

Re: [Wien] question

2017-07-14 Thread pieper
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

[Wien] minor problems in 17.1 with w2web and siteconfig_lapw

2017-07-10 Thread pieper
). 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

2017-07-10 Thread pieper
. 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] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

2017-07-20 Thread pieper
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] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

2017-07-21 Thread pieper
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] Spin part of the magnetic susceptibility

2017-07-21 Thread pieper
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)

2017-08-06 Thread pieper
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] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

2017-08-07 Thread pieper
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?

2017-08-22 Thread pieper
. 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] How to simulate the ionic state of a compound?

2017-08-22 Thread pieper
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?

2017-08-23 Thread pieper
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] change of lattice parameters while alloying

2017-05-09 Thread pieper
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

2017-05-09 Thread pieper
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] Import error, no module named numpy

2017-05-22 Thread pieper
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

2017-06-15 Thread pieper
, 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] DOS of slab

2017-05-04 Thread pieper
/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

2017-05-08 Thread pieper
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

[Wien] 2 problems with w2web

2017-09-13 Thread pieper
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] Unit of magnétic suscptibility

2017-09-23 Thread pieper
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 Austria Tel

[Wien] Fermi-contact hyperfine fields

2017-09-21 Thread pieper
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] 2 problems with w2web

2017-09-17 Thread pieper
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 Physics

Re: [Wien] 2 problems with w2web

2017-09-17 Thread pieper
; -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

Re: [Wien] Fermi-contact hyperfine fields

2017-09-22 Thread pieper
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

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