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= 60.00000 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.00000 0.00000 1.00000 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 0.00000 0.00000 1.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_ 1 M= -2 0.00000 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_ 1 M= -1 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000 0.00000 :VORBr 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 :VORBr 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00000 :VORBr 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 Potential imaginary part (Ry) :VORBi 1_ 1 M= -3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 [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= 60.00000 T; muB*Bext= 0.25526E-03 Ry STRUCT file read Bext in global crystal system 0.00000 0.00000 1.00000 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 0.00000 0.00000 1.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_-1 M= -2 0.00000 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_-1 M= -1 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000 0.00000 :VORBr 1_-1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBr 1_-1 M= 1 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 :VORBr 1_-1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00000 :VORBr 1_-1 M= 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 Potential imaginary part (Ry) :VORBi 1_-1 M= -3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 :VORBi 1_-1 M= 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 [yazdani@cm4 test2]$ But I see no difference between the results in the absence and presence of the magnetic filed. What is the problem? Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran.
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