[CP2K:2915] Lowest Eigenvalues of the unoccupied subspace spin did not converge in ot_eigensolver -- UV intensities

[hut... at pci.uzh.ch]

Hi

the warning concerns the calculation of the virtual orbitals.
Those orbitals are needed for the initial guess in the TDDFPT
calculation. If the code prints out excitation energies without
warnings about the convergence of the TDDFT procedure, you can
trust the values.
Intensities are not calculated in CP2K.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                       Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----

To: cp... at googlegroups.com
From: "Pablo M. De Biase" <pablod... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 11/10/2010 11:10PM
Subject: [CP2K:2915] Lowest Eigenvalues of the unoccupied subspace spin did not converge in ot_eigensolver -- UV intensities

Hello, 
1) I am trying to compute the uv-spectrum of a coumarin (using TDDFPT) but I have found the following warning that makes me doubt about my results:

  Lowest Eigenvalues of the unoccupied subspace spin  1
 ----------------------------------------------------- WARNING : did not converge in ot_eigensolver number of iterations  3000  exceeded maximum current gradient / target gradient 0.00007879514188995091  /  0.00001
      -0.11296455     -0.05366109     -0.04693513      0.01409883       0.02124071

I have increased to 10 times the default number of iterations (using MAX_ITER_LUMO 3000) but still not converging. I don't understand how important is this for the computation of the excited states, why is not converging, and what other keywords can I use to make it converge.

2) Anyway, I got this result (that I do not trust because of the warning):

  excited state :   1            2.115067
                   48 -> 49             0.993        0.987
                   47 -> 49             0.115        1.000
  excited state :   2            3.128501
                   48 -> 49             0.095        0.009
                   47 -> 49             0.774        0.608                   46 -> 49             0.605        0.976                   46 -> 51             0.052        0.979
  excited state :   3            3.653467
                   48 -> 49             0.059        0.004                   47 -> 49             0.578        0.338
                   47 -> 51             0.112        0.350                   46 -> 49             0.761        0.931                   46 -> 51             0.083        0.938
                   46 -> 52             0.055        0.941                   45 -> 49             0.086        0.951                   44 -> 51             0.056        0.955

I would like to know which is the UV intensity of each excited state which I can use for constructing the UV-Spectrum.
Thanks to everybody in advance,

Pablo
PS: I am attaching the input, output and restart files inside a tar/bzip2 file.



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[attachment "cou152-spectra.tar.bz2" removed by Jürg Hutter/at/UZH]