[Octopus-users] linear response question

[Robertson Burgess]

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