[Wien] Optical Properties
Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re xx OFF write unsymmetrized matrix elements to file? 2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 6: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: == Plasma frequencies: w_p_xx[eV] 0. # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.00E+00 0.10E+01 0.027211 0.00E+00 0.10E+01 0.040817 0.00E+00 0.10E+01 0.054423 0.00E+00 0.10E+01 0.068028 0.00E+00 0.10E+01 0.081634 0.00E+00 0.10E+01 0.095240 0.00E+00 0.10E+01 0.108846 0.00E+00 0.10E+01 0.122451 0.00E+00 0.10E+01 0.136057 0.00E+00 0.10E+01 0.149663 0.00E+00 0.10E+01 I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/5404c1d9/attachment.htm
[Wien] Optical Properties
1. In case.inop: in first line, give some kpoints like, 400 or more use first line as : 400 1 2. in case.injoint: in first line, give band index of valence band maximum as 1 1504500 (give the correct No.) rgds, On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal spicykamal at ufl.edu wrote: Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re xx OFF write unsymmetrized matrix elements to file? 2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 6: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: == Plasma frequencies: w_p_xx[eV] 0. # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.00E+00 0.10E+01 0.027211 0.00E+00 0.10E+01 0.040817 0.00E+00 0.10E+01 0.054423 0.00E+00 0.10E+01 0.068028 0.00E+00 0.10E+01 0.081634 0.00E+00 0.10E+01 0.095240 0.00E+00 0.10E+01 0.108846 0.00E+00 0.10E+01 0.122451 0.00E+00 0.10E+01 0.136057 0.00E+00 0.10E+01 0.149663 0.00E+00 0.10E+01 I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary ___ 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/20130308/d2722950/attachment-0001.htm
[Wien] Optical Properties
a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method and in this case all vertices have identical energies, so you only get a series of delta-functions, but they will not fall on your energy-grid and thus you get only zeros. Even for a large cell you need an extended k-mesh for optics (non-scf) Am 08.03.2013 05:31, schrieb Choudhary,Kamal: Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re xx OFF write unsymmetrized matrix elements to file? 2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 6: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: == Plasma frequencies: w_p_xx[eV] 0. # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.00E+00 0.10E+01 0.027211 0.00E+00 0.10E+01 0.040817 0.00E+00 0.10E+01 0.054423 0.00E+00 0.10E+01 0.068028 0.00E+00 0.10E+01 0.081634 0.00E+00 0.10E+01 0.095240 0.00E+00 0.10E+01 0.108846 0.00E+00 0.10E+01 0.122451 0.00E+00 0.10E+01 0.136057 0.00E+00 0.10E+01 0.149663 0.00E+00 0.10E+01 I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary ___ 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 -
[Wien] supercell warning
[Wien] supercell warning
Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote:
[Wien] supercell warning
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning You probably forgot to do the steps x sgroup cp case.struct_sgroup case.struct after the replacement? Stefaan ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote: ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] supercell warning
Follow the suggestions during init_lapw. Most likely, already nn tells you this and writes a new struct file which you should accept. On 03/08/2013 08:26 AM, Mamta Chauhan wrote: Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 2 OLD and NEW ATOM KIND: 2 1 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 3 OLD and NEW ATOM KIND: 3 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 4 OLD and NEW MULTIPLICITY: 1 6 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 4 OLD and NEW ATOM KIND: 4 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 5 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 5 OLD and NEW ATOM KIND: 5 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 6 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 6 OLD and NEW ATOM KIND: 6 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 7 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 7 OLD and NEW ATOM KIND: 7 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 8 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 8 OLD and NEW ATOM KIND: 8 2 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 9 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 9 OLD and NEW ATOM KIND: 9 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 10 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 10 OLD and NEW ATOM KIND: 10 3 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 11 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 11 OLD and NEW ATOM KIND: 11 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 12 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 12 OLD and NEW ATOM KIND: 12 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 13 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 13 OLD and NEW ATOM KIND: 13 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 14 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 14 OLD and NEW ATOM KIND: 14 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 15 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 15 OLD and NEW ATOM KIND: 15 4 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 16 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 16 OLD and NEW ATOM KIND: 16 4 WARNING: ITYP not equal. The new type is different from the old one Please suggest the solution. Regards, mamta On 3/8/13, Mamta Chauhan mamta.chauhan71 at gmail.com wrote: ___ 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:
[Wien] Questions about -orbc calculations
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] 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/20130308/14b9e2b3/attachment.htm
[Wien] Optical Properties
Thanks Dr. Blaha for the suggestions . I ll try with more k-points From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, March 08, 2013 1:41 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Optical Properties a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method and in this case all vertices have identical energies, so you only get a series of delta-functions, but they will not fall on your energy-grid and thus you get only zeros. Even for a large cell you need an extended k-mesh for optics (non-scf) Am 08.03.2013 05:31, schrieb Choudhary,Kamal: Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re xx OFF write unsymmetrized matrix elements to file? 2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 6: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: == Plasma frequencies: w_p_xx[eV] 0. # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.00E+00 0.10E+01 0.027211 0.00E+00 0.10E+01 0.040817 0.00E+00 0.10E+01 0.054423 0.00E+00 0.10E+01 0.068028 0.00E+00 0.10E+01 0.081634 0.00E+00 0.10E+01 0.095240 0.00E+00 0.10E+01 0.108846 0.00E+00 0.10E+01 0.122451 0.00E+00 0.10E+01 0.136057 0.00E+00 0.10E+01 0.149663 0.00E+00 0.10E+01 I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary ___ 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 - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/580e3785/attachment.htm
