[Octopus-users] linear response question

[Xavier Andrade]

Hi Robertson,

Unfortunately in octopus linear response has not been implemented yet for 
periodic systems, we hope to do it for 3.1. However, the code should stop 
with an error message instead of segfaulting, I will fix that.

Cheers,

Xavier


On Tue, 15 Jan 2008, Robertson Burgess wrote:

> Dear Octopus users,
>
> I am a new user to octopus, and I am interested in using it to calculate
> the linear response of metallic clusters. To begin with I thought I
> would try and calculate the linear response of bulk gold. After some
> effort I succesfully managed a ground state calculate, and so I
> attempted to continue with a pol-lr calculation.
> My input file is as follows:
>
> systemname = 'aubulk'
> calculationmode =8
>
> %species
> 'Au'|196.9666|spec_ps_tm2|79|1|1
> %
>
> %coordinates
> 'Au' |0.0|0.0|0.0|no
> 'Au' |0.0|2.0391|2.0391|no
> 'Au' |2.0391|0.0|2.0391|no
> 'Au' |2.0391|2.0391|0.0|no
> %
> units='eVA'
>
> %Numberkpoints
> 10|10|10
> %
>
> BoxShape=4
> %lsize
> 2.0391|2.0391|2.0391
> %
>
> periodicdimensions=3
> spacing=0.3
>
> XFunctional=lda_x
> Cfunctional=lda_c_pz
>
> %PolFreqs
> 1|0.0|
> %
> Polhamiltonianvariation=1
> Fromscratch=yes
>
> When I ran this input file, however, it ran for a short while before
> crashing with this at the bottom of the log
>
> LR SCF Iteration:   1
> Frequency:             0.000000 Eta :             0.000000 Dir: 1
>   1            0.387113    6        0.693192E-02
>  -1            0.387113    6        0.693192E-02
>   2            0.103606    5        0.934397E-02
>  -2            0.103606    5        0.934397E-02
>   3            1.018981    9        0.583680E-02
>  -3            1.018981    9        0.583680E-02
>   4            1.205114    9        0.828028E-02
>  -4            1.205114    9        0.828028E-02
>   5            0.728094    8        0.538673E-02
>  -5            0.728094    8        0.538673E-02
>   6            0.557972    6        0.741460E-02
>  -6            0.557972    6        0.741460E-02
>   7            0.553433    5        0.824914E-02
>  -7            0.553433    5        0.824914E-02
>   8            0.840097   12        0.654141E-02
>  -8            0.840097   12        0.654141E-02
>   9           19.812344   11        0.822072E-02
>  -9           19.812344   11        0.822072E-02
>  10            1.424134   12        0.805186E-02
> -10            1.424134   12        0.805186E-02
>  11           11.070503   14        0.987648E-02
> -11           11.070503   14        0.987648E-02
>  12           15.880211   16        0.912582E-02
> -12           15.880211   16        0.912582E-02
>  13            3.659690   10        0.859146E-02
> -13            3.659690   10        0.859146E-02
>  14            4.205759   15        0.999799E-02
> -14            4.205759   15        0.999799E-02
>  15            2.635102   14        0.815187E-02
> -15            2.635102   14        0.815187E-02
>  16            4.002878   15        0.703032E-02
> -16            4.002878   15        0.703032E-02
>  17            1.048416    9        0.699393E-02
> -17            1.048416    9        0.699393E-02
>  18            1.875735   10        0.808713E-02
> -18            1.875735   10        0.808713E-02
>  19           21.531451   30        0.869078E-02
> -19           21.531451   30        0.869078E-02
>  20            4.107404   32        0.393909E-02
> -20            4.107404   32        0.393909E-02
>  21          175.442721  175        0.665883E-02
> -21          175.442721  175        0.665883E-02
>  22          349.083954  174        0.909385E-02
> -22          349.083954  174        0.909385E-02
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC        Routine            Line        Source
> octopus            084E5718  Unknown               Unknown  Unknown
> octopus            084E5620  Unknown               Unknown  Unknown
>
> Stack trace terminated abnormally.
>
> Could someone please tell me what I did wrong in order to get this
> error? Any help would be very appreciated.
>
> Many Thanks,
> Bob Burgess
> University of Newcastle
>
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>