Re: [Wien] case.inkram

d, silver, chromium, titanium, and aluminum in the visible > bandwidth": > > https://doi.org/10.1117/1.JNP.8.083097 > > On 1/15/2021 6:26 PM, karima Physique wrote: > > Dear WIEN2k users, > > for intraband contribution, where can I find the value of Gamma for >

[Wien] case.inkram

Dear WIEN2k users, for intraband contribution, where can I find the value of Gamma for Drude term ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] monoclinic optimization

Dear WIEN2k users, How to find the optimized structure after an optimization using option 7 (a b c and gamma) for monoclinic case? Thank you in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] w2wc parallel

Dear wien2k users, When I run the x w2w -p command, I see that there is a one core occupied (non-parallel) despite the presence of the machine file Any suggestions? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] omp vs mpi for LAPW1

.ac.at>> a écrit : > > > > Clearly, omp_global:12 is NOT efficient for lapw1. The > > diagonalization > > does not scale for so many cores. > > > > Otherwise it means that your mpi-installation (what are you using ? > >

Re: [Wien] omp vs mpi for LAPW1

pw1. The diagonalization > does not scale for so many cores. > > Otherwise it means that your mpi-installation (what are you using ? > ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad. > > > On 8/27/20 1:44 PM, karima Physique wrote: > > Dear Wien2k users,

[Wien] omp vs mpi for LAPW1

Dear Wien2k users, A calculation with 38 equivalent atoms (96 inequivalent ), we found that using lapw1 with omp_global is very faster than lapw1_mpi machine file 1 omp_global: 12 1: node1 machine file 2 1: node1:12 Have you any comment on this? ___

Re: [Wien] orbital part of magnetic susceptibility

Dear Prof. P Blaha and F. Tran if I understand correctly, for the different parts of the susceptibility, I can use the induced field of each part and I can use the equation 5.1 of the userguide Is this correct? Le lun. 13 mai 2019 à 22:41, karima Physique a écrit : > Thank you prof. F. T

Re: [Wien] orbital part of magnetic susceptibility

22:22, a écrit : > Some guidance here: > > https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf > > > On Monday 2019-05-13 22:19, karima Physique wrote: > > >Date: Mon, 13 May 2019 22:19:28 > >From: karima Physique > >Re

Re: [Wien] orbital part of magnetic susceptibility

ields in our workshop notes). > > > Am 11.05.2019 um 18:15 schrieb karima Physique: > > Dear Prof. P. Blaha and Wien2k users; > > > > 1) how to calculate the orbital part of susceptibility for spinpolarized > > case using > > x nmr lapw -mode in1 > > do I ha

[Wien] The dielectric function

Dear Wien2k users; how to calculate the dielectric function for spin-up only? or for spin-dn only? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Convergence problem with cLDA method

hwestern.edu > > On Thu, Nov 22, 2018, 5:18 PM karima Physique > wrote: > >> Dear Prof. Laurence Marks >> >> do you mean that I have to be content with -ec 0.001 as a convergence >> criterion? >> >> Le jeu. 22 nov. 2018 à 23:58, Laurence Marks &g

Re: [Wien] Convergence problem with cLDA method

stern.edu > > On Thu, Nov 22, 2018, 3:33 PM karima Physique > wrote: > >> Dear Dr. Gavin Abo; >> >> I use WIEN2k_18.2 and I have already tried this method on a material >> based on Iron and it works very well but for another material based on Mn, >> the calcu

Re: [Wien] Convergence problem with cLDA method

the d energy value in > case.in1 shown in Constraint_U.pdf but it worked after following the "[3] > Usually it is better to just set the d energy 2-4 Ry above the Fermi > level..." in that same file [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html > ].

[Wien] Convergence problem with cLDA method

Dear Wien2k user; Using cLDA method , I modified case.in2 according to the example in http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by replacing TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does not converge (the convergence does not exceed 0.001)

Re: [Wien] The new method of optimizing the internal parameter

inimization has been done. In addition, MSR1a > often works better when started from a partial minimization where the > density and pseudo-charges are somewhat converged. For a large problem add > "-noHinv", I have had problems with -min and -it in the past. > > On Mon, Oct

[Wien] The new method of optimizing the internal parameter

Dear Wien2k user; According to user guide, after a SCF cycle with runsp -fc 1 we continue with run runsp -min I want to know which of these two methods is the correct one: 1) runsp -fc 1 runsp -min runsp -min -fc 0.5 -ec 0.0001 -cc 0.001 or 2) runsp -fc 1 runsp -min -fc 0.5 -ec 0.0001 -cc 0.001

Re: [Wien] a query about fold2Bloch

/scatter-plot-with-different-size-for-each-point > , http://gnuplot.sourceforge.net/docs_4.2/node100.html ] or Indexed Size > (Bubble) and Color Map Graph in Origin [ > https://www.originlab.com/doc/Origin-Help/2DSym-Graph ]. > On 8/28/2018 11:40 AM, karima Physique wrote: > > Dear dr. Oleg

[Wien] a query about fold2Bloch

Dear dr. Oleg Rubel and Wien2k users: 1- do you have any idea to how to plot the band strcture using gnuplot or Originlab (transform F2B file to dataplot file with X:Y columns). 2- the unit of energy is it eV or Ry in F2B file ___ Wien mailing list

Re: [Wien] dstart_mpi error

most appropriate one to reach one of the Intel company's experts for > the Intel Parallel Studio Cluster Edition. > On 7/19/2018 10:57 AM, Laurence Marks wrote: > > As I said, this is in your IB (or similar) fabric. > > On Thu, Jul 19, 2018 at 11:54 AM, karima Physique < > p

Re: [Wien] dstart_mpi error

, Laurence Marks a écrit : > See > > https://www.google.com/search?q=no+hfi+units+are+available+(err%3D23)=no+hfi+units+are+available+(err%3D23)=chrome..69i57.481j0j4=chrome=UTF-8 > > This appears to be an issue with your local mpi/fabric. > > On Thu, Jul 19, 2018 at 8:0

Re: [Wien] dstart_mpi error

her possible cause of > the problem. > > Unfortunately, since I don't have access to a system having that exact > same error, it is hard to see why those errors are happening as there seems > to be many possible causes of that problem and not a single one. > > Kind Regards, > > G

Re: [Wien] dstart_mpi error

hosts file if that happens to be the > source of the problem. > On 7/18/2018 6:07 PM, karima Physique wrote: > > Dear wien2k users: > > Using the folowing machines files : > lapw0:master:12 > dstart:master:12 > 1:master:12 > 1:node1:12 > 1:node2:12 > .. > the calculat

[Wien] dstart_mpi error

Dear wien2k users: Using the folowing machines files : lapw0:master:12 dstart:master:12 1:master:12 1:node1:12 1:node2:12 .. the calculation works very well, but using the following machines file: lapw0:master:12 node1:12 node2:12 dstart:master:12 node1:12 node2:12 1:master:12 1:node1:12

Re: [Wien] Georg K. H. Madsen and Pavel Novak method

> calculate-u-parameter-in-nickel.html > [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf > > > On 3/5/2018 4:00 PM, karima Physique wrote: > > Dear wien2k users: > > According to Georg K. H. Madsen and Pavel Novak method for the estimation > of U

[Wien] Georg K. H. Madsen and Pavel Novak method

Dear wien2k users: According to Georg K. H. Madsen and Pavel Novak method for the estimation of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail -1), I would be grateful if you can explain to me why they did not take the last value (tail -1)? Thank you in advance

Re: [Wien] Constrained DFT

-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html > > On 3/3/2018 6:00 AM, karima Physique wrote: > > Thank you very much Prof. Gavin Abo > I have another question about this query > case.inst file also contains the occupations with their spins, if we > remove electrons from

Re: [Wien] Constrained DFT

ulate-u-parameter-in-nickel.html > > [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. > at/msg14460.html > On 3/2/2018 6:35 PM, karima Physique wrote: > > Dear Prof. P. Blaha and Wien2k users: > > When using the method described by Georg K. H. Madsen and Pa

[Wien] Constrained DFT

Dear Prof. P. Blaha and Wien2k users: When using the method described by Georg K. H. Madsen and Pavel Novak for the calculation of Ueff, should we add the electrons of d-orbital in case.inst file that we removed from the case.incup/dn file or we only modify case.incup/dn .?.

Re: [Wien] init_w2w ERROR

l-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html > > or maybe a newer version of Wien2Wannier is needed: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html > > > On 12/26/2017 9:08 AM, karima Physique wrote: > >> Dear Prof. P. BLAHA and WIEN2k use

[Wien] init_w2w ERROR

Dear Prof. P. BLAHA and WIEN2k users: I got this error "write_inwf: error: unrecognized arguments: -up " when launching the command ""init_w2w -up"" how to solve it please ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Ueff

Dear prof. P. Blaha and wien2k users : I am still waiting for your answers and I thank you in advance. my question was : Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.? Thank you in advance 2017-11-27 12:05 GMT+01:00 karima Physique <physique.kar...@gmail.

[Wien] Ueff

Dear Wien2k users: Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.? Thank you in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] write_win error

ination_language=http://www.slab.phys.nagoya-u.ac.jp/ > ai/pukiwiki/index.php?wien2wannier > > [2] http://susi.theochem.tuwien.ac.at/events/ws2017/notes/ > tutorial-Wannier.pdf (slide 6) > > On 11/24/2017 4:43 PM, karima Physique wrote: > > Dear Prof. P. Blaha and Wien2k users; >

[Wien] write_win error

Dear Prof. P. Blaha and Wien2k users; how to fix this error with write_win command Input parameter hr_plot is no longer used. Please use write_hr instead. Error: examine the output/error file for details 0.012u 0.007s 0:00.02 50.0% 0+0k 0+8io 0pf+0w

Re: [Wien] Energies of a 4f

orthwestern.edu > > On Nov 24, 2017 8:28 AM, "karima Physique" <physique.kar...@gmail.com> > wrote: > >> Dear wien2k users: >> >> how can i determine the energy range (minimum and maximum) of 4f orbital >> (bands) after a SCF calcu

[Wien] Energies of a 4f

Dear wien2k users: how can i determine the energy range (minimum and maximum) of 4f orbital (bands) after a SCF calculation. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] 4f Hubbard term

Dear Prof. Laurence Marks Thank you very much 2017-11-24 14:44 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>: > I think this is right, but I have not checked the notes on the web site. > > Note: be careful about spin. > > On Fri, Nov 24, 2017 at 7:24 AM, karima Phys

Re: [Wien] 4f Hubbard term

-ma...@northwestern.edu>: > In my experience, yes. > > On Nov 23, 2017 6:13 PM, "karima Physique" <physique.kar...@gmail.com> > wrote: > >> Dear wien2k users; >> >> can we use the method described by G. K. H. Madsen and P. No

[Wien] 4f Hubbard term

Dear wien2k users; can we use the method described by G. K. H. Madsen and P. Novák to estimate the hubbard term for the 4f elements.? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Spin Magnetic susceptibility

arge spin susceptibility of antiferromagnetic > insulators. > > Best regards, > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g> > A-8010 Graz >

Re: [Wien] Spin Magnetic susceptibility

ty, i.e. itinerant electrons near the Fermi level. But I > might be wrong. > > > > > > On Sat, Sep 30, 2017 at 8:40 AM, karima Physique < > physique.kar...@gmail.com> wrote: > >> Dear Prof. P. Blaha and Wien2k user; >> >> >> Is the spin pa

[Wien] Spin Magnetic susceptibility

Dear Prof. P. Blaha and Wien2k user; Is the spin part of the magnetic susceptibility due to the contribution of delocalized electrons only? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] The expression of spin susceptibility

Dear Prof. P. Blaha and wien2k users; what the meaning of the number 6.258116 in the expression of spin susceptibility? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] Spin suscpetibility in userguide

Dear Prof P. Blaha and Wien2k users; The unit of the spin susceptibility in the userguide is indicated in (10^6 cm^3 / mol*cell) but when I calculate it I find a value of the order of 10-6 which seems to me that the unit is (cm^3 / mol*cell) and not (10^6 cm^3 / mol*cell). I just want to know

Re: [Wien] Unit of magnétic suscptibility

gt; you want to convert it to the mass susceptibility in cm3/g? If so you > need to divide by the relative molecular mass. > > > > Should you not use SI rather than cgs units? > > > > > > Elaine A. Moore > > > > *From:* Wien [mailto:wien-boun...@zeus.theochem.tu

Re: [Wien] Unit of magnétic suscptibility

> Universitätsplatz 5 > <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g> > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 22.09.2017 15:16, schrieb karima Physique: > >> Dear Wien2k users: >> >> how to convert the magnetic sus

Re: [Wien] Wien2k v 17.1 bandstructure calculation

In this message you find the correction of this error: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html 2017-07-22 13:18 GMT+02:00 Dürrschnabel, Michael < duerrschna...@geo.tu-darmstadt.de>: > Dear Wien2k users, > > > I am running Wien2k version 17.1 on a Dual Core

Re: [Wien] BoltzTraP transport properties

If you run a parallel calculation, you must first lunch the command: gather_energy.pl 2017-07-21 3:35 GMT+02:00 Lagoun brahim : > hallo every one > > i am doing a transport properties calculation with (wien2k14.2+BoltzTraP > 1.2.5) code but when i execute: x_trans

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

Prof. Fecher > and read up on the subject of magnetism in solids. Perhaps start with > something on solid state physics in general, not a specialized treatment of > magnetism. Personally I like the introduction to Solid State Physics by > Ashcroft and Mermin. > > Good luck &g

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

>From what I have understood from userguide and Prof P Blaha's replies; For semiconductor and insulator; there is the orbital part of the magnetic susceptibility only but for the metals there is also the spin part and I ask Prof. P Blaha and Prof Gerhard Fecher to confirm this answer or to

Re: [Wien] FHI-gap code

Dear Wien2k users; I am still waiting for your answers and I thank you in advance. I have 2 questions concerning the use of the FHI-gap code 1- How to determine the term of Hubbard using FHI-gap code. 2- how to lunch a GW and G0W0 calculation 2017-06-13 4:46 GMT+02:00 karima Physique

[Wien] FHI-gap code

Dear Wien2k users, I have 2 questions concerning the use of the FHI-gap code 1- How to determine the term of Hubbard using FHI-gap code. 2- how to lunch a GW and G0W0 calculation. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Hybrid funtional

Thank you very much 2017-06-11 8:43 GMT+02:00 <t...@theochem.tuwien.ac.at>: > LDA+U, onsite hybrid, and full hybrid are all supposed to be > better than normal LDA/GGA for correlated systems. > It would not really make sense to mix them together. > > On Sunday 2017-06-11 0

[Wien] Hybrid funtional

Dear wien2k users; Are the full hybrid funtional sufficient for the treatment of highly correlated systems (use of full hybrid functional without the need to add the hubbard term). ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] NMR Calculation for semimetal

p (bigger than just 5 mRy), you don't need the -metal > switch, otherwise use it (and select TEMP 0.00x; x=2-6) > > > On 05/29/2017 07:09 PM, karima Physique wrote: > >> Dear Wien2k users; >> >> I want to run an NMR calculation for a semimeta

[Wien] NMR Calculation for semimetal

Dear Wien2k users; I want to run an NMR calculation for a semimetal compound so is I using x_nmr only or x_nmr -metal? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] Error with NMR calculation

(with wien2k_16.1). > > > On 05/15/2017 11:20 PM, karima Physique wrote: > >> Dear Prof P. Blaha >> >> Thank you for your answer >> I did the calculation again but I had the same error but when I used >> wien2k_14, the calculation ended without

Re: [Wien] Error with NMR calculation

ase.in2(c). > > On 05/15/2017 10:31 AM, karima Physique wrote: > >> Sorry but I work on a material of which it is diamagnetic and this is >> already verified experimentally so I want an answer to my question >> >> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec..

Re: [Wien] Error with NMR calculation

_________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Gesendet: Montag, 15. Mai 2017 00:31 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error with NMR calculation > > I launched the fo

[Wien] Error with NMR calculation

I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -metal for NMR calculation of a diamagnetic material (metal) And I got the following error; EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green -scratch ./ -noco-metal forrtl:

Re: [Wien] paramagnetic or diamagnetic

Thank you very much for you answers Is there a difference between trace of magnetic susceptibility in the file case.xim and :NMRXIM in the file case.outputnmr_integ because they have two different values? ___ Wien mailing list

Re: [Wien] paramagnetic or diamagnetic

;> force (very high field, very much k-points etc.) >>>>> If a ferro- or other "magnetic" solution is close, then the >>>>> application of the field may break the symmetry in such a way that >>>>> you run into this state instead of staying in t

Re: [Wien] paramagnetic or diamagnetic

is that you have never actually known what the question is." >> >> ==== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for

Re: [Wien] paramagnetic or diamagnetic

Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Ge

[Wien] paramagnetic or diamagnetic

Dear Wien2k users: How I can know if the material is paramagnetic or diamagnetic with a calculation.? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Error with lapw2 -qtl

quot; > > On Saturday 2017-04-22 02:38, karima Physique wrote: > > Date: Sat, 22 Apr 2017 02:38:36 >> From: karima Physique <physique.kar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list

[Wien] Error with lapw2 -qtl

Dear wien2k users; I had this error when executing the following command (x lapw2 -qtl -up -hf -p -redklist) for calculating dos with hybrid funcional: The error: scp: /HFvectorup_1: No such file or directory scp: /HFvectorup_2: No such file or directory scp: /HFvectorup_3: No such file or

Re: [Wien] Fermi level of hybrid functional

thank you very much 2017-04-21 23:00 GMT+02:00 <t...@theochem.tuwien.ac.at>: > This is the value next to the last :FER in case.scf > > On Friday 2017-04-21 22:57, karima Physique wrote: > > Date: Fri, 21 Apr 2017 22:57:19 >> From: karima Physique <physi

[Wien] Fermi level of hybrid functional

Dear Wien2k users; I calculated the band structure of a magnetic material with hybrid functional and I want to know where I can find the value of Fermi level to insert it in the file case.insp. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] A question about calculation of Ueff

Dear Wien2k users, I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H. Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore must I take 1 atom (2 equivalent atoms) or else I have to split the 4 inequivalent atoms into 8 atoms and I Take one only?

[Wien] Calculation of Ueff

Dear Wien2k users, I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H. Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore must I take 1 atom (2 equivalent atoms) or else I have to split the 4 inequivalent atoms into 8 atoms and I Take one only?

[Wien] A question about calculation of Ueff

Dear Wien2k users, I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H. Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore must I take 1 atom (2 equivalent atoms) or else I have to split the 4 inequivalent atoms into 8 atoms and I Take one only?

Re: [Wien] Calculation of Ueff

rchive.com/wien%40zeus.theochem.tuwien. > ac.at/msg01700.html > [12] http://www.mail-archive.com/wien%40zeus.theochem.tuwien. > ac.at/msg08186.html > > On 3/27/2017 9:50 AM, karima Physique wrote: > > Thank you for your answer but i I noticed that Ueff is very sensitive with > th

Re: [Wien] Calculation of Ueff

> Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________

Re: [Wien] Calculation of Ueff

nd > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ____ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Gesendet: Montag, 27. März 2017 02:09 > An: wien@z

[Wien] Calculation of Ueff

Dear Wien2k users, I used the method described by G. K. H. Madsen and P. Novak but I found two different values of Ueff when I changed the number of K-point and RKmax For K=1 Point and RKmax 5 i found Ueff=3.6 eV but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV Do I use one point only ?