Re: [Wien] MAE ERROR
Reason might be RMT radiuses are not good. Please make sure all individual init_lapw steps properly done without any error (do it from w2web). > > On Aug 30, 2019 at 20:13, (mailto:nileemasharma...@gmail.com)> wrote: > > > > > Thank you Tuvshin for your suggestion. But while using the low symmetry > structure another error occurred!! > > I tried to use low symmetry 1_P1 structure in which I was unable to proceed > beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core band ranges > too large." > > How can I solve this issue?? > > > > Best regards. > Thank you!! > Nileema Sharma > > > > > > > > > On Fri, Aug 30, 2019 at 10:27 AM Tuvshin D (mailto:tuvshin1...@gmail.com)> wrote: > > > > > > > > > > > Seems the main reason of bias in MAE calculation is you used very high > > symmetry in struct. It is recommended to run initso_lapw first to ensure > > our struct symmetry is lowest or just use lowest symmetry with P_1 (means > > doesn’t group any atoms). > > > > > > > > When we use high symmetry, structure changes when applying magnetization > > direction giving unreasonable MAE. Always make sure number of atoms and > > number of symmetry operations are same in scf and so calculation. > > > > > > > > The Best, > > > > > > > > T. > > > > > > > > > > > > > > > > On Aug 30, 2019 at 13:13, > > (mailto:nileemasharma...@gmail.com)> wrote: > > > > > > > > > > > > > > > > > > Dear P. Blaha and WIEN2k users, > > > > > > I am new to WIEN2k and using 18.2 version of it. > > > > > > I am trying to apply force theorem to calculate MAE, by applying SOC in > > > 100 and 001 directions for spinpolarized hexagonal system. > > > > > > I followed following steps for Force theorem > > > > > > -took scf converged file to new directory. > > > > > > -edited case.indm and case.indmc files with necessary changes in the same > > > directory > > > > > > -initso_lapw (all atoms were applied SOC, used default values of EMAX > > > default, RLO to all, used new structure after SO) > > > > > > -x lapw1 -up/-dn > > > > > > -x lapwso -up > > > > > > -x lapw2 -so -up/-dn > > > > > > First I tried to use low symmetry 1_P1 structure in which I was unable to > > > proceed beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core > > > band ranges too large." > > > > > > So, I have used the original structure for calculation (high symmetry > > > structure-24 symmetry) > > > > > > In this case 001 direction works fine, but in 100 direction number of > > > in-equivalent atoms increases and symmetry is reduced to 8. > > > > > > Would it effect my further calculations and the result for MAE? > > > > > > If I can resolve this problem can you please suggest me the best way to > > > get rid of these problems? > > > > > > Thank you!! > > > > > > > > > > > > > > > > > >___ Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at (mailto: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 > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at (mailto: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 > > ___ 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 > > ___ 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] MAE ERROR
Thank you Tuvshin for your suggestion. But while using the low symmetry structure another error occurred!! I tried to use low symmetry 1_P1 structure in which I was unable to proceed beyond "x lapw2 -so -up/-dn" with an error "LAPW2: semi-core band ranges too large." How can I solve this issue?? Best regards. Thank you!! Nileema Sharma On Fri, Aug 30, 2019 at 10:27 AM Tuvshin D wrote: > Seems the main reason of bias in MAE calculation is you used very high > symmetry in struct. It is recommended to run initso_lapw first to ensure > our struct symmetry is lowest or just use lowest symmetry with P_1 (means > doesn’t group any atoms). > > When we use high symmetry, structure changes when applying magnetization > direction giving unreasonable MAE. Always make sure number of atoms and > number of symmetry operations are same in scf and so calculation. > > The Best, > > T. > > On Aug 30, 2019 at 13:13, > > wrote: > > Dear P. Blaha and WIEN2k users, > I am new to WIEN2k and using 18.2 version of it. > I am trying to apply force theorem to calculate MAE, by applying SOC in > 100 and 001 directions for spinpolarized hexagonal system. > I followed following steps for Force theorem > -took scf converged file to new directory. > -edited case.indm and case.indmc files with necessary changes in the same > directory > -initso_lapw (all atoms were applied SOC, used default values of EMAX > default, RLO to all, used new structure after SO) > -x lapw1 -up/-dn > -x lapwso -up > -x lapw2 -so -up/-dn > First I tried to use low symmetry 1_P1 structure in which I was unable to > proceed beyond "x lapw2 -so -up/-dn" with an error "LAPW2: semi-core > band ranges too large." > So, I have used the original structure for calculation (high symmetry > structure-24 symmetry) > In this case 001 direction works fine, but in 100 direction number of > in-equivalent atoms increases and symmetry is reduced to 8. > Would it effect my further calculations and the result for MAE? > If I can resolve this problem can you please suggest me the best way to > get rid of these problems? > Thank you!! > > ___ 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 > > ___ > 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 > ___ 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] MAE ERROR
Seems the main reason of bias in MAE calculation is you used very high symmetry in struct. It is recommended to run initso_lapw first to ensure our struct symmetry is lowest or just use lowest symmetry with P_1 (means doesn’t group any atoms). When we use high symmetry, structure changes when applying magnetization direction giving unreasonable MAE. Always make sure number of atoms and number of symmetry operations are same in scf and so calculation. The Best, T. > > On Aug 30, 2019 at 13:13, (mailto:nileemasharma...@gmail.com)> wrote: > > > > > > Dear P. Blaha and WIEN2k users, > > I am new to WIEN2k and using 18.2 version of it. > > I am trying to apply force theorem to calculate MAE, by applying SOC in 100 > and 001 directions for spinpolarized hexagonal system. > > I followed following steps for Force theorem > > -took scf converged file to new directory. > > -edited case.indm and case.indmc files with necessary changes in the same > directory > > -initso_lapw (all atoms were applied SOC, used default values of EMAX > default, RLO to all, used new structure after SO) > > -x lapw1 -up/-dn > > -x lapwso -up > > -x lapw2 -so -up/-dn > > First I tried to use low symmetry 1_P1 structure in which I was unable to > proceed beyond "x lapw2-so -up/-dn" with an error "LAPW2: semi-core band > ranges too large." > > So, I have used the original structure for calculation (high symmetry > structure-24 symmetry) > > In this case 001 direction works fine, but in 100 direction number of > in-equivalent atoms increases and symmetry is reduced to 8. > > Would it effect my further calculations and the result for MAE? > > If I can resolve this problem can you please suggest me the best way to get > rid of these problems? > > Thank you!! > > > > > >___ 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 > ___ 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
[Wien] MAE ERROR
Dear P. Blaha and WIEN2k users, I am new to WIEN2k and using 18.2 version of it. I am trying to apply force theorem to calculate MAE, by applying SOC in 100 and 001 directions for spinpolarized hexagonal system. I followed following steps for Force theorem -took scf converged file to new directory. -edited case.indm and case.indmc files with necessary changes in the same directory -initso_lapw (all atoms were applied SOC, used default values of EMAX default, RLO to all, used new structure after SO) -x lapw1 -up/-dn -x lapwso -up -x lapw2 -so -up/-dn First I tried to use low symmetry 1_P1 structure in which I was unable to proceed beyond "x lapw2 -so -up/-dn" with an error "LAPW2: semi-core band ranges too large." So, I have used the original structure for calculation (high symmetry structure-24 symmetry) In this case 001 direction works fine, but in 100 direction number of in-equivalent atoms increases and symmetry is reduced to 8. Would it effect my further calculations and the result for MAE? If I can resolve this problem can you please suggest me the best way to get rid of these problems? Thank you!! ___ 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
