[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
sorry for wrong matrix copied in previous mail. CHI0^-1 - CHI^-1 Matrix 0.0.0. 0.0.0. 0.0.0. type:1 U0 = 0.000E+000 On Sun, Oct 7, 2012 at 10:30 PM, Bramha Pandey wrote: > Dear Prof. Matteo, > i am using Ga, pseudo with 3d as a valence, Hubbard_l=2 is set for 'Ga'. > If it should change how much value i have to set it? > > Dear sir i am totally struck by zero matrix element in ch0^-1 - chi^-1, so > always it gifted me ZERO value where as ch0 and chi matrix are NON ZERO > with same element value. > CHI_0 Matrix >-0.0002 -0.0002 0.0005 > -0.0002 -0.0002 0.0005 >0.0005 0.0005 -0.0010 >CHI Matrix >-0.0002 -0.0002 0.0005 > -0.0002 -0.0002 0.0005 >0.0005 0.0005 -0.0010 > > CHI0^-1 - CHI^-1 Matrix > > 0.0. > 0.0. > type:1 U0 = 0.000E+000 > This above is for all the 2 atoms supercell combination when we take the > ZB structure with 2 atoms: (1) when both atoms are 'Ga' > (2) when both atoms are 'Ga1' and 'Ga' (3) when both atoms are different > 'Ga' and 'As'. > > All above three conditions are tested under one atom(Ga1 or Ga) is > perturbed. > Please Sir give me some ray of hope so that i can get rid of this > situation. > > > On Sun, Oct 7, 2012 at 8:10 PM, Matteo Cococcioni wrote: > >> Dear Bramha, >> >> in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar >> calculation but we got pretty different numbers (see Table 2 of the >> reference). Maybe the states of Ga you applied U or alpha to are >> completely full. what is the value of l set for Ga in set_hubbard_l ? >> did you change that? also, for Ga, you better use a pseudo with 3d >> states in the valence rather than frozen in the core. >> >> Matteo >> >> >> >> On Sun, Oct 7, 2012 at 7:31 AM, Bramha Pandey >> wrote: >> > First of all thank you very much Dear Prof.Stefano. >> > I have change the input as ZB 'GaAs' structure and calculate the 'U' >> value >> > for both 'Ga' and 'As' which is given bellow. >> > But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite >> large so >> > how can i figure out this is correct or wrong? >> > No of AtomU_Ga U_As >> > 21043.357923603322.87817590827985 >> > 16 1010.810037430782.82970777976411 >> > 54 1010.795295731932.82968584264055 >> > 128 1010.795289047802.82968583269392 >> > 250 1010.795289044762.82968583268940 >> > Any comment is welcome. >> > -- >> > Thanks and Regards >> > Bramha Prasad Pandey >> > Ph.D Student Indian School of Mines(ISM) >> > Dhanbad, INDIA. >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> -- >> Matteo Cococcioni >> Department of Chemical Engineering and Materials Science, >> University of Minnesota >> 421 Washington Av. SE >> Minneapolis, MN 55455 >> Tel. +1 612 624 9056Fax +1 612 626 7246 >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/1ee36d12/attachment.html
[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
Dear Prof. Matteo, i am using Ga, pseudo with 3d as a valence, Hubbard_l=2 is set for 'Ga'. If it should change how much value i have to set it? Dear sir i am totally struck by zero matrix element in ch0^-1 - chi^-1, so always it gifted me ZERO value where as ch0 and chi matrix are NON ZERO with same element value. CHI_0 Matrix -0.0002 -0.0002 0.0005 -0.0002 -0.0002 0.0005 0.0005 0.0005 -0.0010 CHI Matrix -0.0002 -0.0002 0.0005 -0.0002 -0.0002 0.0005 0.0005 0.0005 -0.0010 CHI0^-1 - CHI^-1 Matrix 0.0. 0.0. type:1 U0 = 0.000E+000 This above is for all the 2 atoms supercell combination when we take the ZB structure with 2 atoms: (1) when both atoms are 'Ga' (2) when both atoms are 'Ga1' and 'Ga' (3) when both atoms are different 'Ga' and 'As'. All above three conditions are tested under one atom(Ga1 or Ga) is perturbed. Please Sir give me some ray of hope so that i can get rid of this situation. On Sun, Oct 7, 2012 at 8:10 PM, Matteo Cococcioni wrote: > Dear Bramha, > > in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar > calculation but we got pretty different numbers (see Table 2 of the > reference). Maybe the states of Ga you applied U or alpha to are > completely full. what is the value of l set for Ga in set_hubbard_l ? > did you change that? also, for Ga, you better use a pseudo with 3d > states in the valence rather than frozen in the core. > > Matteo > > > > On Sun, Oct 7, 2012 at 7:31 AM, Bramha Pandey > wrote: > > First of all thank you very much Dear Prof.Stefano. > > I have change the input as ZB 'GaAs' structure and calculate the 'U' > value > > for both 'Ga' and 'As' which is given bellow. > > But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite large > so > > how can i figure out this is correct or wrong? > > No of AtomU_Ga U_As > > 21043.357923603322.87817590827985 > > 16 1010.810037430782.82970777976411 > > 54 1010.795295731932.82968584264055 > > 128 1010.795289047802.82968583269392 > > 250 1010.795289044762.82968583268940 > > Any comment is welcome. > > -- > > Thanks and Regards > > Bramha Prasad Pandey > > Ph.D Student Indian School of Mines(ISM) > > Dhanbad, INDIA. > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Matteo Cococcioni > Department of Chemical Engineering and Materials Science, > University of Minnesota > 421 Washington Av. SE > Minneapolis, MN 55455 > Tel. +1 612 624 9056Fax +1 612 626 7246 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/39d07b19/attachment.html
[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
First of all thank you very much Dear Prof.Stefano. I have change the input as ZB 'GaAs' structure and calculate the 'U' value for both 'Ga' and 'As' which is given bellow. But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite large so how can i figure out this is correct or wrong? No of AtomU_Ga U_As 21043.357923603322.87817590827985 16 1010.810037430782.82970777976411 54 1010.795295731932.82968584264055 128 1010.795289047802.82968583269392 250 1010.795289044762.82968583268940 Any comment is welcome. -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/1fa34440/attachment.html
[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
Dear Brahma, Ga has a full d-shell. Therefore, if you try to perturb the d-shell of Ga, you can reduce the number of electrons localized on d-states by a positive Hubbard_alpha but there is no way to increase their occupations with a negative Hubbard_alpha. Therefore, the response matrices will be non-linear and you will get very small numbers in them. When you invert these matrices, very large numbers will appear. Calculating U for full d-shells is not easy, and there is no simple solution (Another known example is ZnO). My personal opinion is that the use of LDA+U is questionable for filled d-shells. In fact if you check the paper mentioned by Matteo, the gap for GaAs is corrected by applying U and V (inter-site interactions) on Ga-p states and states which overlap with Ga-p. No correction on Ga-d is applied. Best regards, Burak On Sun, Oct 7, 2012 at 12:02 PM, Bramha Pandey wrote: > sorry for wrong matrix copied in previous mail. > > CHI0^-1 - CHI^-1 Matrix > > 0.0.0. > 0.0.0. > > 0.0.0. > type:1 U0 = 0.000E+000 > > On Sun, Oct 7, 2012 at 10:30 PM, Bramha Pandey gmail.com>wrote: > >> Dear Prof. Matteo, >> i am using Ga, pseudo with 3d as a valence, Hubbard_l=2 is set for 'Ga'. >> If it should change how much value i have to set it? >> >> Dear sir i am totally struck by zero matrix element in ch0^-1 - chi^-1, >> so always it gifted me ZERO value where as ch0 and chi matrix are NON ZERO >> with same element value. >> CHI_0 Matrix >>-0.0002 -0.0002 0.0005 >> -0.0002 -0.0002 0.0005 >>0.0005 0.0005 -0.0010 >>CHI Matrix >>-0.0002 -0.0002 0.0005 >> -0.0002 -0.0002 0.0005 >>0.0005 0.0005 -0.0010 >> >> CHI0^-1 - CHI^-1 Matrix >> >> 0.0. >> 0.0. >> type:1 U0 = 0.000E+000 >> This above is for all the 2 atoms supercell combination when we take the >> ZB structure with 2 atoms: (1) when both atoms are 'Ga' >> (2) when both atoms are 'Ga1' and 'Ga' (3) when both atoms are different >> 'Ga' and 'As'. >> >> All above three conditions are tested under one atom(Ga1 or Ga) is >> perturbed. >> Please Sir give me some ray of hope so that i can get rid of this >> situation. >> >> >> On Sun, Oct 7, 2012 at 8:10 PM, Matteo Cococcioni wrote: >> >>> Dear Bramha, >>> >>> in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar >>> calculation but we got pretty different numbers (see Table 2 of the >>> reference). Maybe the states of Ga you applied U or alpha to are >>> completely full. what is the value of l set for Ga in set_hubbard_l ? >>> did you change that? also, for Ga, you better use a pseudo with 3d >>> states in the valence rather than frozen in the core. >>> >>> Matteo >>> >>> >>> >>> On Sun, Oct 7, 2012 at 7:31 AM, Bramha Pandey >>> wrote: >>> > First of all thank you very much Dear Prof.Stefano. >>> > I have change the input as ZB 'GaAs' structure and calculate the 'U' >>> value >>> > for both 'Ga' and 'As' which is given bellow. >>> > But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite >>> large so >>> > how can i figure out this is correct or wrong? >>> > No of AtomU_Ga U_As >>> > 21043.357923603322.87817590827985 >>> > 16 1010.810037430782.82970777976411 >>> > 54 1010.795295731932.82968584264055 >>> > 128 1010.795289047802.82968583269392 >>> > 250 1010.795289044762.82968583268940 >>> > Any comment is welcome. >>> > -- >>> > Thanks and Regards >>> > Bramha Prasad Pandey >>> > Ph.D Student Indian School of Mines(ISM) >>> > Dhanbad, INDIA. >>> > >>> > >>> > ___ >>> > Pw_forum mailing list >>> > Pw_forum at pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> -- >>> Matteo Cococcioni >>> Department of Chemical Engineering and Materials Science, >>> University of Minnesota >>> 421 Washington Av. SE >>> Minneapolis, MN 55455 >>> Tel. +1 612 624 9056Fax +1 612 626 7246 >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Thanks and Regards >> Bramha Prasad Pandey >> Ph.D Student Indian School of Mines(ISM) >> Dhanbad, INDIA. >> >> > > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/4a39abd4/attachment-0001.html
[Pw_forum] Fwd: Regarding Animations in vibrational spectrum
On Oct 6, 2012, at 9:18 , Kondaiah Samudrala wrote: > We successfully completed the gamma point frequencies of > orthorhombic structure using pw.x, ph.x and dynamat.x. Now we want > to analyze vibrational property of each mode like bending, > stretching or wagging etc.. How can we get these properties using > PWscf or Xcryden. http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_phon.html at the end of the "Phonon at Gamma point" section P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] K points coordinate type
On Oct 7, 2012, at 6:39 , Caloma Trumica wrote: > After calling the subroutine to create a set of k points based on > the Monkhorst-Pack method, what is the type of the output > coordinates? In other words, are they Cartesian or crystal > coordinates? you mean: in the outout? like here? number of k points= 2 cart. coord. in units 2pi/alat k(1) = ( 0.250 0.250 0.250), wk = 0.500 k(2) = ( 0.250 0.250 0.750), wk = 1.500 P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
Dear Bramha, in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar calculation but we got pretty different numbers (see Table 2 of the reference). Maybe the states of Ga you applied U or alpha to are completely full. what is the value of l set for Ga in set_hubbard_l ? did you change that? also, for Ga, you better use a pseudo with 3d states in the valence rather than frozen in the core. Matteo On Sun, Oct 7, 2012 at 7:31 AM, Bramha Pandey wrote: > First of all thank you very much Dear Prof.Stefano. > I have change the input as ZB 'GaAs' structure and calculate the 'U' value > for both 'Ga' and 'As' which is given bellow. > But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite large so > how can i figure out this is correct or wrong? > No of AtomU_Ga U_As > 21043.357923603322.87817590827985 > 16 1010.810037430782.82970777976411 > 54 1010.795295731932.82968584264055 > 128 1010.795289047802.82968583269392 > 250 1010.795289044762.82968583268940 > Any comment is welcome. > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056Fax +1 612 626 7246
[Pw_forum] K points coordinate type
Dear all, I have a quick question: After calling the subroutine to create a set of k points based on the Monkhorst-Pack method, what is the type of the output coordinates? In other words, are they Cartesian or crystal coordinates? Thank you. Andy Lau -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/c061793c/attachment.html
