[Wien] In put for Double perovskite
Dear all, I am calculating the ground state property of double perovskite oxide Ba2FeMoO6 where Fe has valency 2+ and Mo has 6+ (a standard one). But if I want to do the calculation for the same system having valency of Fe as 3+ and Mo as 5+, what change I will ?have to make in the input data or elsewhere to run the code in this fashion, please suggest Thanks and Regards,T.P.Sinha? From: Professor T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. +91 9830159422 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/6532bb11/attachment.htm>
[Wien] discussion about YBCO and Bi-2212 by MBJ+U
Did you try to do only LDA+U for these two systems, instead of MBJ+U? Indeed, by simply adding an Hubbard term you will open the band gap of these Cu2+ (d9) systems. Regards Xavier Le 3/11/2013 9:20 PM, ali ghafari a ?crit : > > Dear Peter Blaha and users > > I have calculated the electronic structure of undoped YBCO and Bi-2212 > by MBJ+U where both compound have two CuO2 planes. For YBCO the > calculation leads to AFM ground state with a gap of 1.5eV by U=8eV. > While the calculations of Bi-2212 reveal metallic properties instead > of AFM. I have tried to repeat calculations by U=12 but unfortunately > it also leads to metallic properties. By considering U for other atoms > such as Bi, Sr, and Ca the calculations again leads to metallic > properties. However all calculations have been performed by AFM (i.e. > considering two opposite spins for Cu). > What's your advise? > Best Regards > Ali > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/48e8d6c8/attachment.htm>
[Wien] Nonlinear optics using WIEN2k
Hi Is there any tool available to calculate nonlinear optical properties using WIEN2k? Best Regards Kamal Choudhary -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/9c533aad/attachment.htm>
[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table
Dear Xavier, Thank you for your reply! Regards, Qingyun Sent from my iPad On Mar 9, 2013, at 1:14 AM, Rocquefelte wrote: > Many other posts have been sent more recently. Search the word "virtual" and > not "VCA". > > The idea is that you replace an atom defined by a nucleus +Z surrounded by Z > electrons, by an effective atom defined by a nucleus Zeff = Z+x surrounded > by Z+x electrons. Such an effective treatment can only be done for > neigboring atoms, which have the same number of core electrons for instance > and similar radii... > Indeed, remember the Slater approach (effective nucleus). The screening is > defined by the inner electrons Zeff = Z - Sigma, and the way the nucleus is > screened defines all the properties of the atom. In your case the > valence electrons of La and Nb feel a completely different effective nucleus > (the screening is too much different) and a mixing of these two atoms cannot > be simply treated by an effective nucleus. In a way VCA is a > perturbative approach and could give results only if the atoms are not too > far in the periodic table. > > In addition, as already explained by Peter in previous posts it should be > used only for "non-active" electrons in the valence band (like Sr2+/La3+), > but not for active ones (like O/F) ... > > In your case, I will use a supercell approach and to insure that you didn't > create an artificial order you must try different models and compare them in > terms of total energy, DOS, properties... > > Best Regards > > Xavier > > > > > > valence electrons/core charge > > > Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit : >> Dear Prof. Blaha and wien users, >> >> Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I >> searched in the mailing list and the earliest comments showed up was posted >> around 2004. I saw comments like: "VCA in WINE2k is only possible between >> neighboring elements, like Na-Mg or Ba-La." But I have not seen any >> explanation for that yet. >> >> May I ask the reason why we cannot use VCA for atoms which are not neighbors >> (like La and Nb) in periodic table? Thanks a lot! >> >> Regards, >> Qingyun Mao >> >> School of Applied and Engineering Physics >> Cornell University >> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/6e21e3d4/attachment.htm>
[Wien] Small question about XSPEC
Hi I don't have a background knowledge in XAS and how to interpret its data from WIEN2k. Could anyone please suggest me a book/paper in this context? Best Regards Kamal Choudhary From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of prasenjit roy [prasenjit1...@gmail.com] Sent: Friday, March 08, 2013 9:18 AM To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small question about XSPEC Dear Prof Blaha and WIEN2k users, I have a small question regarding XAS using XSPEC. Using standard inputs I have been able to obtain ground state K-edge and L-edge XAS. At the next step I wanted to incorporate core-holes in my calculation. So for that I created supercell (2x2x1). The first atom (Fe) in my structure has core electrons as specified in case.inc: - 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) - If I want to obtain K-edge of 1st atom, I just need to remove 1 electron from 1s level of the 1st atom. But my question is how can I modify case.inc for obtaining L23 edge of the 1st atom? I mean, from which line should I remove the electron (the 4th or the 5th line of case.inc) from 2p1/2 or 2p3/2? Thank you very much in advance for your kind help. With regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/f1fff957/attachment.htm>
[Wien] "cat: .ieds: No such file or directory" during initso_lapw
Hi Gavin, Thanks for taking a look into this. I will try that. Regards, Jianxin From: Gavin Abo mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Mon, 11 Mar 2013 07:48:29 -0600 To: A Mailing list for WIEN2k users mailto:wien at zeus.theochem.tuwien.ac.at>> Subject: Re: [Wien] "cat: .ieds: No such file or directory" during initso_lapw Line 154 creates the "atom-number, E-param for RLO" lines in case.inso when "a" or "c" is entered, so this line should not be removed. My understanding is that there should be none of these lines when "N" is entered. So you could ignore the error or exclude it by changing line 154 to: if( $localp != 'n' ) cat .ieds >> $file.inso On 2/21/2013 1:12 PM, Gavin Abo wrote: This concerns the make_inso_lapw script in Wien2k 12.1. The same script file is different in 11.1. On 2/21/2013 12:40 PM, Zhu, Jianxin wrote: Dear Peter and Wien2k users, During the running of initso_lapw, I notice the following if I hit "N" (or choose "no" for all types after hitting "c") in response to >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: No such file or directory Dr. Gavin Abo pointed out --- This comes from line 154 in the script make_inso_lapw in the $WIENROOT directory. There is code to create the file on line 143 with an echo command. However, the goto statement on line 71 always jumps over the code that seems to create it. My question is: When NO_RLO is in effect, do we still need the file ".ieds"? Can I simply comment out the line 154 -- cat .ieds >> $file.inso ? Thanks, Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/bb0770b2/attachment.htm>
[Wien] discussion about YBCO and Bi-2212 by MBJ+U
Dear Xavier thank you very much for your replay. yes, I also repeated for LDA+U, for Bi-2212 it was same as MBJ+U. you are right it just opens the gap of d orbitals. RegardsAli From: Rocquefelte To: A Mailing list for WIEN2k users Sent: Monday, March 11, 2013 9:39 PM Subject: Re: [Wien] discussion about YBCO and Bi-2212 by MBJ+U Did you try to do only LDA+U for these two systems, instead of MBJ+U? Indeed, by simply adding an Hubbard term you will open the band gap of these Cu2+ (d9) systems. Regards Xavier Le 3/11/2013 9:20 PM, ali ghafari a ?crit?: > >Dear Peter Blaha and users > > >I have calculated the electronic structure of undoped YBCO and Bi-2212 by >MBJ+U where both compound have two CuO2 planes. For YBCO the calculation leads >to AFM ground state with a gap of 1.5eV by U=8eV. While the calculations of >Bi-2212 reveal metallic properties instead of AFM. I have tried to repeat >calculations by U=12 but unfortunately it also leads to metallic properties. >By considering U for other atoms such as Bi,? Sr, and Ca the calculations >again leads to metallic properties. However all calculations have been >performed by AFM (i.e. considering two opposite spins for Cu). >What's your advise? >Best Regards >Ali > > > > > > > >___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/ca1e7b6c/attachment.htm>
[Wien] Small question about XSPEC
You will see, that it does not matter. In this approximation you can remove the electron either from 1/2 or 3/2 state. On 03/08/2013 03:18 PM, prasenjit roy wrote: > Dear Prof Blaha and WIEN2k users, > > I have a small question regarding XAS using XSPEC. Using > standard inputs I have been able to obtain ground state K-edge and > L-edge XAS. At the next step I wanted to incorporate core-holes in my > calculation. So for that I created supercell (2x2x1). The first atom > (Fe) in my structure has core electrons as specified in case.inc: > - > 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > 1,-1,2 ( N,KAPPA,OCCUP) > 2,-1,2 ( N,KAPPA,OCCUP) > 2, 1,2 ( N,KAPPA,OCCUP) > 2,-2,4 ( N,KAPPA,OCCUP) > 3,-1,2 ( N,KAPPA,OCCUP) > - > > If I want to obtain K-edge of 1st atom, I just need to remove 1 electron > from 1s level of the 1st atom. But my question is how can I modify > case.inc for obtaining L23 edge of the 1st atom? I mean, from which line > should I remove the electron (the 4th or the 5th line of case.inc) from > 2p1/2 or 2p3/2? > > Thank you very much in advance for your kind help. > > With regards, > Prasenjit Roy > Electronic Structures of Materials > Radboud University > Nijmegen > +31 (0) 24 36 52805 > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] discussion about YBCO and Bi-2212 by MBJ+U
Dear Peter Blaha and users I have calculated the electronic structure of undoped YBCO and Bi-2212 by MBJ+U where both compound have two CuO2 planes. For YBCO the calculation leads to AFM ground state with a gap of 1.5eV by U=8eV. While the calculations of Bi-2212 reveal metallic properties instead of AFM. I have tried to repeat calculations by U=12 but unfortunately it also leads to metallic properties. By considering U for other atoms such as Bi,? Sr, and Ca the calculations again leads to metallic properties. However all calculations have been performed by AFM (i.e. considering two opposite spins for Cu). What's your advise? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/4026d860/attachment.htm>
[Wien] Questions about "-orbc" calculations
"Assumed magnetic order" means ferromagnetic, or a certain type of anti-feromagnetic order (there are many possibilities !) And with SO you could put the magnetization (case.inso) in various different crystallographic directions On 03/08/2013 04:40 PM, Hongbin Zhang wrote: > > Dear Prof. Blaha, > > Thank you for your reply! > > I suppose by "assumed magnetic order and also on the direction of the > magnetization" you mean equivalent magnetic ordering/magnetization > directions for a given structure. But I do not see the reason why this > is relevant. For instance, the system I am considering now is Sr2IrO4, > where the magnetic structure has determined experimentally and fixed > due to the rotation of IrO6 octahedra. Yes there are many different > ways to chose the unit cell, and I think once the structure is chosen, > the magnetization configuration is chosen too. Maybe I should try to > force the magnetization direction to be aligned along different > directions to see whether it will converge (to a "correct" solution). > > Yes, with large U I could get convergence, but the physics is different > from expected. > > Regards, > > Hongbin > On Fri, 8 Mar 2013, Peter Blaha wrote: > >> I have done once some test calculations on some iridates. >> >> As far as I remember, everything depends on the assumed magnetic order >> and also on the direction of the magnetization (with SO). Some >> magnetic structures are easy to converge, others will not (or very >> hard) converge. >> >> With LDA+U and -orbc you can often enforce a particular >> magnetic/orbital state, but of course not always. If the system feels >> it is even with an external constrained potential not favorable, it >> won't go into this state, (unless you specify a really large U value ?) >> >> And remember, LDA+U was made for real insulators, for "correlated >> metals" only DMFT may help (wien2wannier + DMFT, see eg. unsupported >> software). >> >> >> >> On 03/06/2013 02:55 PM, Hongbin Zhang wrote: >>> >>> Dear Prof. Blaha and wien users, >>> >>> Recently I am trying to do calculations on J=1/2 insulation iridates >>> using >>> LDA+U+SOC as implemented in WIEN2k. However, I found that it is very >>> hard >>> to converge to the desired insulating states with U smaller than 3 eV >>> (J=0). Moreover, the ratio of spin and orbital moments is one if a large >>> U, for instance, U=4 eV is used. This deviates also from what is >>> expected >>> that the ratio between spin and orbital moments should be 1/2. >>> >>> So my first questionsis , does any of you have ever done such >>> calculations >>> on J=1/2 iridates? I could not find any calculations done by wien2k >>> in the >>> literature. Is there any pitfalls that it is not doable? >>> >>> Since I could not converge it within normal self-consistent routines, I >>> tried to make some density matrices up with desired spin/orbital moments >>> and also occupation numbers. Then I do x orb -up/dn and afterwards self- >>> consistent calculations with -orbc -so. After it converges, the orbital >>> and spin moments are totally different from what is expected/designed. >>> And also the density matrices in the case.scfdmup are quite different >>> from >>> my inputs. >>> >>> Here is my second question that how can one enforce the code to >>> converge to a desired density matrix? Or one can only generate a rigid >>> orbital potential and hope that the system will converge to the desired >>> one? >>> >>> Any suggestion is welcome and appreciated! >>> >>> Regards, >>> >>> Hongbin >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> -- >> >> P.Blaha >> -- >> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.atWWW: >> http://info.tuwien.ac.at/theochem/ >> -- >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] "cat: .ieds: No such file or directory" during initso_lapw
Line 154 creates the "atom-number, E-param for RLO" lines in case.inso when "a" or "c" is entered, so this line should not be removed. My understanding is that there should be none of these lines when "N" is entered. So you could ignore the error or exclude it by changing line 154 to: if( $localp != 'n' ) cat .ieds >> $file.inso On 2/21/2013 1:12 PM, Gavin Abo wrote: > This concerns the make_inso_lapw script in Wien2k 12.1. The same > script file is different in 11.1. > > On 2/21/2013 12:40 PM, Zhu, Jianxin wrote: >> Dear Peter and Wien2k users, >> >> During the running of initso_lapw, I notice the following if I hit >> "N" (or choose "no" for all types after hitting "c") in response to >> >> >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N >> cat: .ieds: No such file or directory >> >> Dr. Gavin Abo pointed out --- >> This comes from line 154 in the script make_inso_lapw in the >> $WIENROOT directory. >> There is code to create the file on line 143 with an echo command. >> However, the goto statement on line 71 always jumps over the code >> that seems to create it. >> >> My question is: When NO_RLO is in effect, do we still need the file >> ".ieds"? >> Can I simply comment out the line 154 -- >> >> cat .ieds >> $file.inso >> >> ? >> >> >> Thanks, >> >> Jianxin >> -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/2c3b19e6/attachment.htm>
[Wien] Reg:LDA+U
If you want a non-magnetic solution with LDA+U you still need a spin-polarized setup, but then can use runsp_c_lapw -orb to constrain the spin to zero. Am 10.03.2013 06:29, schrieb Swetarekha Ram: > Dear Users, > > I am doing LDA+U calculation. > I have done the spin-polarization calculation, by using the command > runsp_lapw. > > After that I have edited the file case.indm and case.inorb for the LDA+U > calculation. > And by using the runsp_lapw -orb, > I got the result fine. > But I have a doubt that, is it necessary that each time we have to do the > spin-polarization calculation before LDA+U ? > > OR > > Can we do the LDA+U calculation, after the run_lapw ? > > -- > Swetarekha Ram, > Research Scholar, > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
