[CPMD-list] Re: Error during TDDFT calculations

[Juerg Hutter]

Hi

> Dear CPMD authors and users,
>
> I am performing electronic spectra calculations (TDDFT calculations). I performed the geometry optimization at the ground state and restarted calculations using TDDFT options. But during the run I got the following error message:
>
> .....
>    269     -2.8578924     2.000      270     -2.7864874     2.000
>    271     -2.7716614     2.000      272     -2.6785940     2.000
>    273     -2.6198172     2.000      274     -2.5192564     2.000
>    275     -2.4814351     2.000      276     -2.4540843     2.000
>    277     -2.4415577     2.000      278     -2.3919065     2.000
>    279     -2.3779669     2.000      280     -2.1039817     2.000
>    281     -2.0693871     2.000      282     -2.0089152     2.000
>    283     -1.9553307     2.000      284     -1.8879153     2.000
>    285     -1.7850132     2.000      286     -1.4918099     2.000
>    287     -1.4442294     2.000      288     -1.1882641     2.000
>    289     -1.1371002     2.000      290     -1.1065036     2.000
>    291     -0.9757288     2.000      292     -0.9044296     2.000
>    293     -0.7041421     2.000      294     -0.5041321     2.000
>    295     -0.4996688     0.000      296     -0.2803128     0.000
>    297     -0.2183959     0.000
>  CHEMICAL POTENTIAL =                            -0.5041328669 EV
>  ================================================================
>  ==                END OF STATE INITIALIZATION                 ==
>  ================================================================
>
>  ***   SPECTRA| THE NEW SIZE OF THE PROGRAM IS  174332 kBYTES ***
>  ==                      SINGLET STATES                        ==
>  RV30| WARNING! NO ACCUMULATOR INFORMATION
>
>
>  PROGRAM STOPS IN SUBROUTINE R_LINRES| TDDFT APPROXIMATION DIFFERS [PROC=   0]
>
> What I did wrong?

>From this output I guess that you have "RESTART LINRES" in your input,
but that your RESTART file doesn't contain linear response orbitals.
RESTART LINRES is only possible if you were already running a TDDFT
calculation in a previous run. Note that you have to use in this
case always the RESTART file (not RESTART.1), LATEST will not work.

regrads

Juerg Hutter


>  Thanks in advance,
>    Best wishes,
>  Sergey
>
>