Top Page > Browsing
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}
e
Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie