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fireball.in [2012/01/31 11:36]
prokop
fireball.in [2012/12/03 11:52]
Line 1: Line 1:
  
- === Write out options === 
- 
-<​code>​ 
-   ​iwrtcdcoefs = 0 or 1          # write coefficients of wavefunction C_i,mu 
-   ​iwrtcharges = 0 or 1        
-   ​iwrtdensity = 0  or 1 
-   ​iwrteigen = 0  or 1           # write out eigenvalues 
-   ​iwrtefermi = 0  or 1          # write out occupation numbers of states 
-   ​iwrtfpieces = 0  or 1 
-   ​iwrthampiece = 0  or 1 
-   ​iwrtcomponents = 0  or 1 
-   ​iwrtneigh = 0 or 1 
-   ​iwrtneigh_com = 0 or 1 
-   ​iwrtxyz = 0  or 1           # write out xyz file 
-   ​iwrtdos = 0  or 1           # write out DOS, dos.optional needed 
-   ​iwrthop = 0  or 1 
-   ​iwrtatom = 0  or 1 
-   ​iwrtpop = 0  or 1 
-   ​iwrtHS = 0  or 1 
-   ​iwrtvel = 0  or 1 
-   ​iwrtden = 0  or 1 
-   ​iwrtewf = 0  or 1           # plot wavefunction in 2D .ppm or 3D .xsf format 
-   ​iwrtxsf = 0  or 1 
-   ​iwrtpsit = 0  or 1 
-   ​iwrtqt = 0  or 1 
-   ​iwrtexcit = 0  or 1         # write out optical trasition matrix elements by Fermi Golden rule 
-   ​iwrtkvaziband = 0  or 1     # project bandstructure of finite system using atomic orbitals, EXPERIMENTAL,​ NOT FINISHED !!!  
-</​code>​ 
fireball.in.txt ยท Last modified: 2012/12/03 11:52 (external edit)