[DFTB-Plus-User] eigenvec.out

[Alessandro Landi]

Hello everyone. 

I am a new user of DFTB+ and I wonder how the eigenvector are written in
the file "eigenvec.out". 

Let me clarify: if I have the following file "eigenvec.out" (H2O
calculation): 

Eigenvector:   1    (up) 
    1 O   s1     -0.852276       0.835741
          p1      0.002482      -0.000170
          p2     -0.000000       0.000000
          p3     -0.000000      -0.000000 
    2 H   s1     -0.153072       0.082214 
    3 H   s1     -0.153072       0.082214 
Eigenvector:   2    (up) 
    1 O   s1     -0.000000       0.000000
          p1      0.000000       0.000000
          p2      0.654357       0.588663
          p3     -0.000000       0.000000 
    2 H   s1      0.390805       0.205669 
    3 H   s1     -0.390805       0.205669 
Eigenvector:   3    (up) 
    1 O   s1      0.279701       0.031370
          p1     -0.871823       0.840701
          p2      0.000000       0.000000
          p3     -0.000000       0.000000 
    2 H   s1     -0.199859       0.063965 
    3 H   s1     -0.199859       0.063965 
Eigenvector:   4    (up) 
    1 O   s1      0.000000       0.000000
          p1     -0.000000       0.000000
          p2      0.000000       0.000000
          p3      1.000000       1.000000 
    2 H   s1     -0.000000       0.000000 
    3 H   s1      0.000000       0.000000 
Eigenvector:   5    (up) 
    1 O   s1     -0.000000       0.000000
          p1     -0.000000       0.000000
          p2      0.941912       0.411337
          p3     -0.000000       0.000000 
    2 H   s1     -0.805053       0.294331 
    3 H   s1      0.805053       0.294331 
Eigenvector:   6    (up) 
    1 O   s1      0.826571       0.132889
          p1      0.623331       0.159469
          p2      0.000000       0.000000
          p3     -0.000000       0.000000 
    2 H   s1     -0.794212       0.353821 
    3 H   s1     -0.794212       0.353821 

Are the eigenvector listed by columns? I mean, is the eigenvector matrix
as following? 

  -0.852276    -0.000000     0.279701     0.000000    -0.000000    
0.826571  
   0.002482     0.000000    -0.871823    -0.000000    -0.000000    
0.623331  
  -0.000000     0.654357     0.000000     0.000000     0.941912    
0.000000  
  -0.000000    -0.000000    -0.000000     1.000000    -0.000000   
-0.000000  
  -0.153072     0.390805    -0.199859    -0.000000    -0.805053   
-0.794212  
  -0.153072    -0.390805    -0.199859     0.000000     0.805053   
-0.794212  

I am puzzled about this point because I tried to compute CTSC (using the
overlap matrix in the file "oversqr.dat" as S) but I did not obtain an
identity matrix, as I expected.

Best regards,
Alessandro 
-- 

> Alessandro Landi, Ph.D. Student

> Università degli Studi di Salerno 
> Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> Via Giovanni Paolo II, 132 - 84084 Fisciano (SA), Italy
> Phone number +39 089969390
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