Re: [Wien] extrnal magnetic field effect
You are absolutely correct, also the magnetic field breaks periodic symmetry. In addition, it is even much MORE complicated than an electric field, because it is gauge-dependent, (origin) The magnetic field acts an both, the spins (via Vxc up/dn, and this is included correctly), and on the orbitals, introducing an orbital current and a resulting magnetic field. The latter is included in this option only in a single site central field (atomic) approximation in a VERY crude way. I don't know if this approximation is good enough to give you at least roughly the effect you are looking for. Don't expect quantitative agreement at all. PS: In the new NMR code, we apply a magnetic field rigorously, but I'm afraid only the effect on the wavefunctions (and the resulting current) is calculated, but not a change of eigenvalues. Robert: can you comment on that ?? -- Dears Prof. Blaha and Martin Pieper Thanking you for your reply again Sorry, my mistake. I thought you are using an electric field. I studied the PRB. 63 165205 (2001) paper, that is about the electric field case. In this paper has been noticed that: “A general problem in calculating crystal properties in an external electric field is that the total potential V =V_int +V_ext in the Hamiltonian” (equation 1)” is no longer periodic. V_int is the periodic potential caused by all charged particles within the crystal, while V_ext is the external potential from external charges (outside the crystal). The translational symmetry of the wave function is broken and from this point of view the solid is no longer an ideal crystal. A locally homogeneous external electric field may be simulated by introducing a potential with a period several times the lattice parameters of the crystal” And in the section V (DFT CALCULATIONS) We can see that a supercell and periodic potential to maintain periodic boundary condition have been used as V_ext where its Fourier summation is Eq.12. My questions are Does the external magnetic field change the periodic boundary conditions similar to the electric field? If it does, why do we use the unit cell ? If it doesn’t, what is the difference between electric and magnetic field? -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] extrnal magnetic field effect
Sorry, my mistake. I thought you are using an electric field. As was said before, you need bigger fields Am 10.07.2013 19:12, schrieb majid yazdani: Dears Prof. Blaha and Martin Pieper Thanks for your reply I use the unit cell for my calculations. Is this similar to the electric field? When I grep the MMTOT see that it changes. But I want to see the electronic structure changes. When I use this method for other cases in both FM and AFM phases that according to the experimental results their Fermi surfaces and DOS’s must be changed in the presence of the magnetic field I don’t see any change. Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: And: did you use a supercell ??? The field is of zig-zag shape to have periodic boundary conditions. On 07/10/2013 05:06 PM, pieper wrote: Dear Majid Yazdani, since you indicate that you are looking for effects of the magnetic field in the DOS, or maybe in a spaghetti band structure plot, my guess is that you are looking in the wrong place. The energy differences are VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic structure of my case. I follow section 7.2 of the users guide and apply the 60 T external magnetic field on the gamma-Ce as test with these input files for the orb program: [yazdani@cm4 test2]$ cat test2.inorb 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 60. 0. 0. 1. [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index [yazdani@cm4 test2]$ And the section of the log: (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001 Mon Jan 2 05:14:02 IRST 2006 (x) lapw0 -p Mon Jan 2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb Mon Jan 2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb Mon Jan 2 05:14:09 IRST 2006 (x) lapw2 -up -p Mon Jan 2 05:14:10 IRST 2006 (x) lapw2 -dn -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -up -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -dn -p Mon Jan 2 05:14:12 IRST 2006 (x) lcore -up Mon Jan 2 05:14:12 IRST 2006 (x) lcore -dn Mon Jan 2 05:14:12 IRST 2006 (x) mixer -orb [yazdani@cm4 test2]$ output files of the orb are: [yazdani@cm4 test2]$ cat test2.outputorbup Calculation of orbital potential for spin block: up Type of potential:Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin up potential real part (Ry) :VORBr 1_ 1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 1 0.0 0.0 0.0 0.0 -0.00026 0.0 0.0 :VORBr 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 -0.00051 0.0
Re: [Wien] extrnal magnetic field effect
Dear Majid Yazdani, since you indicate that you are looking for effects of the magnetic field in the DOS, or maybe in a spaghetti band structure plot, my guess is that you are looking in the wrong place. The energy differences are VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic structure of my case. I follow section 7.2 of the users guide and apply the 60 T external magnetic field on the gamma-Ce as test with these input files for the orb program: [yazdani@cm4 test2]$ cat test2.inorb 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 60. 0. 0. 1. [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index [yazdani@cm4 test2]$ And the section of the log: (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001 Mon Jan 2 05:14:02 IRST 2006 (x) lapw0 -p Mon Jan 2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb Mon Jan 2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb Mon Jan 2 05:14:09 IRST 2006 (x) lapw2 -up -p Mon Jan 2 05:14:10 IRST 2006 (x) lapw2 -dn -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -up -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -dn -p Mon Jan 2 05:14:12 IRST 2006 (x) lcore -up Mon Jan 2 05:14:12 IRST 2006 (x) lcore -dn Mon Jan 2 05:14:12 IRST 2006 (x) mixer -orb [yazdani@cm4 test2]$ output files of the orb are: [yazdani@cm4 test2]$ cat test2.outputorbup Calculation of orbital potential for spin block: up Type of potential: Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin up potential real part (Ry) :VORBr 1_ 1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 1 0.0 0.0 0.0 0.0 -0.00026 0.0 0.0 :VORBr 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 -0.00051 0.0 :VORBr 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 -0.00077 Potential imaginary part (Ry) :VORBi 1_ 1 M= -3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.outputorbdn Calculation of orbital potential for spin block: down Type of potential: Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin down potential real part (Ry) :VORBr 1_-1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= 1 0.0 0.0 0.0
Re: [Wien] extrnal magnetic field effect
And: did you use a supercell ??? The field is of zig-zag shape to have periodic boundary conditions. On 07/10/2013 05:06 PM, pieper wrote: Dear Majid Yazdani, since you indicate that you are looking for effects of the magnetic field in the DOS, or maybe in a spaghetti band structure plot, my guess is that you are looking in the wrong place. The energy differences are VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic structure of my case. I follow section 7.2 of the users guide and apply the 60 T external magnetic field on the gamma-Ce as test with these input files for the orb program: [yazdani@cm4 test2]$ cat test2.inorb 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 60. 0. 0. 1. [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index [yazdani@cm4 test2]$ And the section of the log: (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001 Mon Jan 2 05:14:02 IRST 2006 (x) lapw0 -p Mon Jan 2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb Mon Jan 2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb Mon Jan 2 05:14:09 IRST 2006 (x) lapw2 -up -p Mon Jan 2 05:14:10 IRST 2006 (x) lapw2 -dn -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -up -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -dn -p Mon Jan 2 05:14:12 IRST 2006 (x) lcore -up Mon Jan 2 05:14:12 IRST 2006 (x) lcore -dn Mon Jan 2 05:14:12 IRST 2006 (x) mixer -orb [yazdani@cm4 test2]$ output files of the orb are: [yazdani@cm4 test2]$ cat test2.outputorbup Calculation of orbital potential for spin block: up Type of potential:Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin up potential real part (Ry) :VORBr 1_ 1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 1 0.0 0.0 0.0 0.0 -0.00026 0.0 0.0 :VORBr 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 -0.00051 0.0 :VORBr 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 -0.00077 Potential imaginary part (Ry) :VORBi 1_ 1 M= -3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.outputorbdn Calculation of orbital potential for spin block: down Type of potential:Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin down potential real part (Ry) :VORBr 1_-1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_-1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0
Re: [Wien] extrnal magnetic field effect
Dears Prof. Blaha and Martin Pieper Thanks for your reply I use the unit cell for my calculations. Is this similar to the electric field? When I grep the MMTOT see that it changes. But I want to see the electronic structure changes. When I use this method for other cases in both FM and AFM phases that according to the experimental results their Fermi surfaces and DOS’s must be changed in the presence of the magnetic field I don’t see any change. Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: And: did you use a supercell ??? The field is of zig-zag shape to have periodic boundary conditions. On 07/10/2013 05:06 PM, pieper wrote: Dear Majid Yazdani, since you indicate that you are looking for effects of the magnetic field in the DOS, or maybe in a spaghetti band structure plot, my guess is that you are looking in the wrong place. The energy differences are VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic structure of my case. I follow section 7.2 of the users guide and apply the 60 T external magnetic field on the gamma-Ce as test with these input files for the orb program: [yazdani@cm4 test2]$ cat test2.inorb 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 60. 0. 0. 1. [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index [yazdani@cm4 test2]$ And the section of the log: (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001 Mon Jan 2 05:14:02 IRST 2006 (x) lapw0 -p Mon Jan 2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb Mon Jan 2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb Mon Jan 2 05:14:09 IRST 2006 (x) lapw2 -up -p Mon Jan 2 05:14:10 IRST 2006 (x) lapw2 -dn -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -up -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -dn -p Mon Jan 2 05:14:12 IRST 2006 (x) lcore -up Mon Jan 2 05:14:12 IRST 2006 (x) lcore -dn Mon Jan 2 05:14:12 IRST 2006 (x) mixer -orb [yazdani@cm4 test2]$ output files of the orb are: [yazdani@cm4 test2]$ cat test2.outputorbup Calculation of orbital potential for spin block: up Type of potential:Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin up potential real part (Ry) :VORBr 1_ 1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 1 0.0 0.0 0.0 0.0 -0.00026 0.0 0.0 :VORBr 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 -0.00051 0.0 :VORBr 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 -0.00077 Potential imaginary part (Ry) :VORBi 1_ 1 M= -3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.outputorbdn Calculation of orbital potential for spin block: down Type of potential:Interaction with Bext Vorb
Re: [Wien] extrnal magnetic field effect
Dear Majid Yazdani. As for the unit cell: I never did the Ce example, but you should consider how the field you applied fits into local symmetries. As for the electronic structure changes: Apply a field B0 large enough to have g*mu_B*B0 E_convergence of your SCF. When you calculate the field you might want to thank Peter Blaha that fields of that size are so cheap in Wien2k. Then blow up the resolution in your DOS-plot when you look for field effects. As for the changes in the DOS of FM and AFM phases I am not sure what exactly you mean. Experimental results or DFT calculations? Materials with a field induced magnetic transition? Good luck Martin Pieper Am 10.07.2013 19:12, schrieb majid yazdani: Dears Prof. Blaha and Martin Pieper Thanks for your reply I use the unit cell for my calculations. Is this similar to the electric field? When I grep the MMTOT see that it changes. But I want to see the electronic structure changes. When I use this method for other cases in both FM and AFM phases that according to the experimental results their Fermi surfaces and DOS’s must be changed in the presence of the magnetic field I don’t see any change. Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: And: did you use a supercell ??? The field is of zig-zag shape to have periodic boundary conditions. On 07/10/2013 05:06 PM, pieper wrote: Dear Majid Yazdani, since you indicate that you are looking for effects of the magnetic field in the DOS, or maybe in a spaghetti band structure plot, my guess is that you are looking in the wrong place. The energy differences are VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T field in Ry units). Do you see an effect in, say, the local Ce-moment? (grep :MMI *.scf) Best regards Martin Pieper Am 10.07.2013 15:54, schrieb majid yazdani: Dear WIEN2k authors and users I’m trying to calculate the effect of the external magnetic filed on the electronic structure of my case. I follow section 7.2 of the users guide and apply the 60 T external magnetic field on the gamma-Ce as test with these input files for the orb program: [yazdani@cm4 test2]$ cat test2.inorb 3 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 60. 0. 0. 1. [yazdani@cm4 test2]$ [yazdani@cm4 test2]$ cat test2.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index [yazdani@cm4 test2]$ And the section of the log: (runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001 Mon Jan 2 05:14:02 IRST 2006 (x) lapw0 -p Mon Jan 2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb Mon Jan 2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb Mon Jan 2 05:14:09 IRST 2006 (x) lapw2 -up -p Mon Jan 2 05:14:10 IRST 2006 (x) lapw2 -dn -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -up -p Mon Jan 2 05:14:11 IRST 2006 (x) lapwdm -dn -p Mon Jan 2 05:14:12 IRST 2006 (x) lcore -up Mon Jan 2 05:14:12 IRST 2006 (x) lcore -dn Mon Jan 2 05:14:12 IRST 2006 (x) mixer -orb [yazdani@cm4 test2]$ output files of the orb are: [yazdani@cm4 test2]$ cat test2.outputorbup Calculation of orbital potential for spin block: up Type of potential: Interaction with Bext Vorb applied to atom 1 orbit. numbers 3 end of OP input Bext= 60.0 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.0 0.0 1.0 angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg natom 1 No old potential found Bext in local orthogonal system 0.0 0.0 1.0 angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg Atom 1 spin up potential real part (Ry) :VORBr 1_ 1 M= -3 0.00077 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -2 0.0 0.00051 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= -1 0.0 0.0 0.00026 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBr 1_ 1 M= 1 0.0 0.0 0.0 0.0 -0.00026 0.0 0.0 :VORBr 1_ 1 M= 2 0.0 0.0 0.0 0.0 0.0 -0.00051 0.0 :VORBr 1_ 1 M= 3 0.0 0.0 0.0 0.0 0.0 0.0 -0.00077 Potential imaginary part (Ry) :VORBi 1_ 1 M= -3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1 M= -2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 :VORBi 1_ 1
