[Wien] FeO Fe2O3 LDA+U

[pf.guan@imr.tohoku.ac.jp]

Dear Peter：

I want calculate the EELS of FeO and Fe2O3, after I search in the list,
I know I should edit the FeO.damtdn to get a gap in FeO, but I didn't know how to change the occpied: 
    FeO.damtdn:
"    1 atom density matrix                                                    
    2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system  
  0.92447668E+00  0.93130219E-35    0.10535454E-10 -0.67809772E-19           
 -0.27638062E-10 -0.19166625E-19    0.13921279E-01 -0.55167163E-20           
  0.78244362E-10  0.11524292E-19                                             
  0.10535454E-10  0.67809772E-19    0.93572426E+00 -0.88883573E-35           
  0.58003068E-11  0.85839634E-19    0.13979358E-10  0.33645161E-19           
 -0.13921279E-01  0.55167163E-20                                             
 -0.27638062E-10  0.19166625E-19    0.58003068E-11 -0.85839634E-19           
  0.92067212E+00  0.00000000E+00   -0.58003068E-11 -0.85839634E-19           
 -0.27638062E-10 -0.19166625E-19                                             
  0.13921279E-01  0.55167163E-20    0.13979358E-10 -0.33645161E-19           
 -0.58003068E-11  0.85839634E-19    0.93572426E+00  0.88883573E-35           
 -0.10535454E-10  0.67809772E-19                                             
  0.78244362E-10 -0.11524292E-19   -0.13921279E-01 -0.55167163E-20           
 -0.27638062E-10  0.19166625E-19   -0.10535454E-10 -0.67809772E-19           
  0.92447668E+00 -0.93130219E-35                                             
    2 atom density matrix                                                    
    2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system  
  0.22282761E+00 -0.29255385E-34   -0.27108049E-09 -0.67052579E-18           
  0.13533080E-09 -0.60862936E-18   -0.17209965E+00 -0.76104526E-20           
 -0.11460616E-08  0.00000000E+00                                             
 -0.27108049E-09  0.67052579E-18    0.25627005E+00  0.21520935E-34           
 -0.37865527E-10  0.25103421E-20   -0.48544058E-09  0.49288920E-19           
  0.17209965E+00  0.76104526E-20                                             
  0.13533080E-09  0.60862936E-18   -0.37865527E-10 -0.25103421E-20           
  0.30753860E-01  0.00000000E+00    0.37865527E-10 -0.25103421E-20           
  0.13533080E-09 -0.60862936E-18                                             
 -0.17209965E+00  0.76104526E-20   -0.48544058E-09 -0.49288920E-19           
  0.37865527E-10  0.25103421E-20    0.25627005E+00 -0.21520935E-34           
  0.27108049E-09  0.67052579E-18                                             
 -0.11460616E-08  0.00000000E+00    0.17209965E+00 -0.76104526E-20           
  0.13533080E-09  0.60862936E-18    0.27108049E-09 -0.67052579E-18           
  0.22282761E+00  0.29255385E-34                                             "
which one I should changed?

after change, runsp -orb again?

by the way, how to deal with Fe2O3?

Thank you very much!!

*****************************************************
Pengfei GUAN
International Frontier Center for Advanced Materials
Institute for Materials Research
Tohoku University
2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Tel: +81-22-215-2139
Fax: +81-22-215-2194
Email: pf.guan at imr.tohoku.ac.jp
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