[Wien] Total density of states versus projected density of states
The total DOS is per unit cell. The partial, lm decomposed DOS is per single atom (and you have to multiply it by MULT to get it per unit cell). Please read the TETRA section of the UG. Jian-Xin Zhu schrieb: Dear Prof. Blaha and wien2k users, Recently I did an electronic structure calculation for UFe5As3 in a ferromagnetic state. Although the chemical formula is UFe5As3 involving 9 atoms, the unit cell for the calculation contains 2 U atoms, 10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total. My question: Is the obtained value of the total density of states for the sum of the contributions from 9 atoms (i.e., per chemical formula) or 18 atoms (per unit cell)? Is the projected density of states for each individual atom or each individual type of atom? Here each individual atom is really meaning one single atom while each individual type atom is meaning the nonequivalent type, which can have multiple equivalent atoms. For example, the atomic type 1, which is U, can have two atoms. If I understand that the projected density of states is for one single atom, I would understand the total density of states is for one chemical formula. Thanks for the help and sharing. Jian-Xin Zhu ___ 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] Total density of states versus projected density of states
Dear Prof. Blaha, I did read the TETRA section of the UG. I still need to understand better. Here I send you the input parameter file for density of states for UFe5As3. The structure file is also attached. The calculation is done with the spin-polarized and spin-orbit coupling. Since the data files for density of states are too big, I don't attach them here. If I look at the DOS at the Fermi energy, e.g., at -0.00476eV, the second column in the file of UFe5As3-FM.dos1evup, the total DOS value is 6.41498709, and the following columns for the total DOS of U, Fe1 Fe2 Fe3 Fe4 Fe5 As1 As2 As3, are respectively 1.288280490.602021040.695733550.867237150.88412511 0.91823441 0.141814540.116414050.1035 (The last three values are located from UFe5As3-FM.dos2evup according the setting in UFe5As3-FM.int.) If add them up, the sum is 5.61741584. But I know each of these atoms has MULT=2. So if I time the sum by 2, I will get 5.61741584x2 = 11.23483168 which is way too bigger than 6.41498709. This disagreement makes me wonder: Are you implying that the total DOS for a specified atom (e.g., U etc) is also for the whole unit cell, which has included the multiplicity MULT, while lm decomposed DOS, e.g., 5f, 6d,7s, is per single atom? In the TETRA section of UG, it say jatom=0 means total DOS then jcol=1 also means total, which is for a specific type atom when jatom is not equal to 0. So I can ask the question in another way --- When jatom is set to nonzero, does the total for the setting jcol=1 mean the total DOS of this type of atom (including already MULT) in the unit cell? I very much appreciate for your answer and look forward to hearing from you. Best regards, Jianxin -- next part -- A non-text attachment was scrubbed... Name: UFe5As3-FM.int Type: application/octet-stream Size: 522 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090617/4b40d668/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: UFe5As3-FM.struct Type: application/octet-stream Size: 3973 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090617/4b40d668/attachment-0001.dll -- next part -- On Jun 16, 2009, at 3:17 PM, Peter Blaha wrote: The total DOS is per unit cell. The partial, lm decomposed DOS is per single atom (and you have to multiply it by MULT to get it per unit cell). Please read the TETRA section of the UG. Jian-Xin Zhu schrieb: Dear Prof. Blaha and wien2k users, Recently I did an electronic structure calculation for UFe5As3 in a ferromagnetic state. Although the chemical formula is UFe5As3 involving 9 atoms, the unit cell for the calculation contains 2 U atoms, 10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total. My question: Is the obtained value of the total density of states for the sum of the contributions from 9 atoms (i.e., per chemical formula) or 18 atoms (per unit cell)? Is the projected density of states for each individual atom or each individual type of atom? Here each individual atom is really meaning one single atom while each individual type atom is meaning the nonequivalent type, which can have multiple equivalent atoms. For example, the atomic type 1, which is U, can have two atoms. If I understand that the projected density of states is for one single atom, I would understand the total density of states is for one chemical formula. Thanks for the help and sharing. Jian-Xin Zhu ___ 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] Total density of states versus projected density of states
The UG says: Please note: The total DOS is equal to the sum over the atoms of the total-atomic DOS (inside spheres) and the interstitial-DOS. (Thus in the total-atomic DOS the ?multiplicity? of an atom is considered). On the other hand, in the partial (lm-like) DOS the multiplicity is not considered and one obtains the total-atomic DOS as a sum over all partial DOS times the multiplicity. So the total Fe DOS is already multiplied by 2. On the other hand the Fe-s,p,d,eg,... DOS would NOT be multiplied by MULT. Just use common sense: The total DOS is 6.4; the sum of the DOS inside spheres is 5.6, so obviously 0.8 is the interstitial. You can also check case.outputt, where next to the DOS also the integrated DOS is listed. Compare the integrals at EF with the partial charges in case.scf (:QTL and :CHA0xx ). I did read the TETRA section of the UG. I still need to understand better. Here I send you several files of the density of states and and the input parameter files. The structure file is also attached. The calculation is done with the spin-polarized and spin-orbit coupling. If I look at the DOS at the Fermi energy, e.g., at -0.00476eV, the second column in the file of UFe5As3-FM.dos1evup, the total DOS value is 6.41498709, and the following columns for the total DOS of U, Fe1 Fe2 Fe3 Fe4 Fe5 As1 As2 As3, are respectively 1.288280490.602021040.695733550.867237150.88412511 0.91823441 0.141814540.116414050.1035 (The last three values are located from UFe5As3-FM.dos2evup according the setting in UFe5As3-FM.int.) If add them up, the sum is 5.61741584. But I know each of these atoms has MULT=2. So if I time the sum by 2, I will get 5.61741584x2 = 11.23483168 which is way too bigger than 6.41498709. This disagreement makes me wonder: Are you implying that the total DOS for a specified atom (e.g., U etc) is also for the whole unit cell, which has included the multiplicity MULT, while lm decomposed DOS, e.g., 5f, 6d,7s, is per single atom? In the TETRA section of UG, it say jatom=0 means total DOS then jcol=1 also means total, which is for a specific type atom when jatom is not equal to 0. So I can ask the question in another way --- When jatom is set to nonzero, does the total for the setting jcol=1 mean the total DOS of this type of atom (including already MULT) in the unit cell? I very much appreciate for your answer and look forward to hearing from you. Best regards, Jianxin On Jun 16, 2009, at 3:17 PM, Peter Blaha wrote: The total DOS is per unit cell. The partial, lm decomposed DOS is per single atom (and you have to multiply it by MULT to get it per unit cell). Please read the TETRA section of the UG. Jian-Xin Zhu schrieb: Dear Prof. Blaha and wien2k users, Recently I did an electronic structure calculation for UFe5As3 in a ferromagnetic state. Although the chemical formula is UFe5As3 involving 9 atoms, the unit cell for the calculation contains 2 U atoms, 10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total. My question: Is the obtained value of the total density of states for the sum of the contributions from 9 atoms (i.e., per chemical formula) or 18 atoms (per unit cell)? Is the projected density of states for each individual atom or each individual type of atom? Here each individual atom is really meaning one single atom while each individual type atom is meaning the nonequivalent type, which can have multiple equivalent atoms. For example, the atomic type 1, which is U, can have two atoms. If I understand that the projected density of states is for one single atom, I would understand the total density of states is for one chemical formula. Thanks for the help and sharing. Jian-Xin Zhu ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Total density of states versus projected density of states
Dear Prof. Blaha and wien2k users, Recently I did an electronic structure calculation for UFe5As3 in a ferromagnetic state. Although the chemical formula is UFe5As3 involving 9 atoms, the unit cell for the calculation contains 2 U atoms, 10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total. My question: Is the obtained value of the total density of states for the sum of the contributions from 9 atoms (i.e., per chemical formula) or 18 atoms (per unit cell)? Is the projected density of states for each individual atom or each individual type of atom? Here each individual atom is really meaning one single atom while each individual type atom is meaning the nonequivalent type, which can have multiple equivalent atoms. For example, the atomic type 1, which is U, can have two atoms. If I understand that the projected density of states is for one single atom, I would understand the total density of states is for one chemical formula. Thanks for the help and sharing. Jian-Xin Zhu
