[Wien] Bader Analysis for charge transfer
Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* *case.inaim* SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END *Case.outputaim* RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) *case.outputaim* RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora DyAl2.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Bader Analysis for charge transfer
Are you sure that the that and phi meshes are ok ?? 20 0.0 1.5707963267949 20 0.7853980 2.35619 In particular phi looks very special (can be ok for a certain site-symmetry), but is dangerous, if you do not understand the meaning. Without symmetry, theta should run from 0-pi and phi from 0-2pi If you have eg. a mirror-plane normal to z at the corresponding atomic site (check outputs) you can restrict theta to pi/2. Note, this can be different for different atoms in your cell. In addition, check the 20. It might be too low, but should not lead to such large errors. Make sure your density is well converged (RKmax). Otherwise discontinuities at RMT could produce wrong integration basins. And finally: in rare cases, non-nuclear maxima could occur, so that some charge is in a basin (atomic region) where no atom is located... On 06/27/2013 08:49 AM, alpa dashora wrote: Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* _case.inaim_ SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END _Case.outputaim_ RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) _case.outputaim_ RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Bader Analysis for charge transfer
Dear prof. Blaha, Thank you for your reply. Now it is essay for me to understand the input file. I have used the value of theta as 0-pi and phi as 0-2pi. I also used the different values of ntheta and nphi as 40 and 60 (in two separate run ). The calculated charge transfer is as follows: for Gd: Z=66.0 CHARGE: 65.06579522 0.93420478 for Al Z=13.0 CHARGE: 13.46671803 -0.46671803 The results shows that the 0.934 electrons from Gd are transferred to 2 Al atoms (0.467 on each atom). Now the charge is converge. Please suggest, these results are alright or not? for the different values of ntheta and nphi (40 and 60), no significant change in charge transfer is observed. thanks in advance. On Thu, Jun 27, 2013 at 1:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Are you sure that the that and phi meshes are ok ?? 20 0.0 1.5707963267949 20 0.7853980 2.35619 In particular phi looks very special (can be ok for a certain site-symmetry), but is dangerous, if you do not understand the meaning. Without symmetry, theta should run from 0-pi and phi from 0-2pi If you have eg. a mirror-plane normal to z at the corresponding atomic site (check outputs) you can restrict theta to pi/2. Note, this can be different for different atoms in your cell. In addition, check the 20. It might be too low, but should not lead to such large errors. Make sure your density is well converged (RKmax). Otherwise discontinuities at RMT could produce wrong integration basins. And finally: in rare cases, non-nuclear maxima could occur, so that some charge is in a basin (atomic region) where no atom is located... On 06/27/2013 08:49 AM, alpa dashora wrote: Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* _case.inaim_ SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END _Case.outputaim_ RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) _case.outputaim_ RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Bader Analysis for charge transfer
Probably ok. At least they look consistent. On 06/27/2013 11:21 AM, alpa dashora wrote: Dear prof. Blaha, Thank you for your reply. Now it is essay for me to understand the input file. I have used the value of theta as 0-pi and phi as 0-2pi. I also used the different values of ntheta and nphi as 40 and 60 (in two separate run ). The calculated charge transfer is as follows: for Gd: Z=66.0 CHARGE: 65.06579522 0.93420478 for Al Z=13.0 CHARGE: 13.46671803 -0.46671803 The results shows that the 0.934 electrons from Gd are transferred to 2 Al atoms (0.467 on each atom). Now the charge is converge. Please suggest, these results are alright or not? for the different values of ntheta and nphi (40 and 60), no significant change in charge transfer is observed. thanks in advance. On Thu, Jun 27, 2013 at 1:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Are you sure that the that and phi meshes are ok ?? 20 0.0 1.5707963267949 20 0.7853980 2.35619 In particular phi looks very special (can be ok for a certain site-symmetry), but is dangerous, if you do not understand the meaning. Without symmetry, theta should run from 0-pi and phi from 0-2pi If you have eg. a mirror-plane normal to z at the corresponding atomic site (check outputs) you can restrict theta to pi/2. Note, this can be different for different atoms in your cell. In addition, check the 20. It might be too low, but should not lead to such large errors. Make sure your density is well converged (RKmax). Otherwise discontinuities at RMT could produce wrong integration basins. And finally: in rare cases, non-nuclear maxima could occur, so that some charge is in a basin (atomic region) where no atom is located... On 06/27/2013 08:49 AM, alpa dashora wrote: Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* _case.inaim_ SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END _Case.outputaim_ RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) _case.outputaim_ RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha --__--__-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha
