# [DFTB-Plus-User] eigenvec.out

Alessandro Landi alelandi1 at unisa.it
Mon Oct 16 14:57:57 CEST 2017

```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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