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exchange coupling constants error Date: 2018/03/13 16:18 Name: ycwu   <yichuanwu@outlook.com> what's worry with my calculation,when I calcualtion the exchange coupling constants,the J_ij also is -nan in openMX. Read the scfout file (CuTeO.scfout) Read the scfout file (CuTeO.scfout) Read the scfout file (CuTeO.scfout) Previous eigenvalue solver = Band atomnum = 40 ChemP = -0.196956235113 (Hartree) E_Temp = 300.000000000000 (K) Evaluation of J based on band calculation Specify the number of k-grids (e.g 4 4 4) 5 5 5 Nk1, Nk2, Nk3 = 5 5 5 Specify two atoms (e.g 1 2, quit: 0 0) 1 9 Atom:i,j = 1, 9 J_ij between 1th atom and 9th atom is -nan cm^{-1} Specify two atoms (e.g 1 2, quit: 0 0) 1 2 Atom:i,j = 1, 2 J_ij between 1th atom and 2th atom is -nan cm^{-1} Specify two atoms (e.g 1 2, quit: 0 0) 1 11 Atom:i,j = 1, 11 J_ij between 1th atom and 11th atom is -nan cm^{-1}

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