Instability in Realtime Propagation since v2.6.0 (was working before)

[M. Brehm]

Hi,

I performed a few more tests. I took the input file from the first post, 
removed the EFIELD section and added APPLY_DELTA_PULSE instead. Input file 
is attached to this post. Again, I observed the fluctuations in the X 
component of the dipole vector (relative to the ground state dipole 
vector). The funny thing is, the fluctuations behave identical in v2.5.0 
and current trunk, but the sign is flipped. This means that within the last 
year at some point the direction of the DELTA_PULSE was inverted :-) When I 
switch the sign of one curve, they exactly coincide, there is no small 
difference like in the EFIELD case above.

To conclude:

- When using DELTA_PULSE instead of EFIELD, the fluctuations exactly 
coincide between v2.5.0 and current trunk, which is clearly a good sign. 
Therefore, the above issue is most likely related to the EFIELD section.

- However, the direction of DELTA_PULSE was inverted at some point between 
v2.5.0 and current trunk, which I find somehow puzzling, because it should 
be uniquely defined by the input parameters.

Best regards,
Martin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150328/29d54007/attachment.htm>
-------------- next part --------------
&GLOBAL
 PROJECT_NAME pNitrothiophenol_RTP_0_1
 RUN_TYPE RT_PROPAGATION
 PRINT_LEVEL LOW
&END
&FORCE_EVAL
 &DFT
  &SCF
   MAX_SCF 500
   EPS_SCF 1.0E-10
   &MIXING
    ALPHA 0.3
   &END
   EPS_DIIS 1.0E-3
   MAX_DIIS 20
  &END
  &QS
   EPS_DEFAULT 1.0E-20
  &END
  &XC
   &XC_FUNCTIONAL PBE
   &END
   &XC_GRID
    XC_SMOOTH_RHO NN10
    XC_DERIV SPLINE2_SMOOTH
   &END
  &END
  &POISSON
   POISSON_SOLVER WAVELET
   PERIODIC NONE
  &END
  &REAL_TIME_PROPAGATION
   APPLY_DELTA_PULSE
   DELTA_PULSE_DIRECTION 0 1 0
   DELTA_PULSE_SCALE 0.001
   INITIAL_WFN SCF_WFN
   EPS_ITER 1.0E-8
   MAX_ITER 50
  &END
  &PRINT
   &MOMENTS
    REFERENCE COM
    PERIODIC .FALSE.
   &END
  &END
 &END
 &SUBSYS
  &CELL
   ABC 12.5 12.5 12.5
   PERIODIC NONE
  &END
  &COORD
    C     6.256773     7.571077     6.250000
    C     7.479671     6.866019     6.250000
    N     8.747711     7.621795     6.250000
    O     9.816658     6.966674     6.250000
    O     8.679950     8.873467     6.250000
    C     7.517432     5.454532     6.250000
    C     6.309427     4.737786     6.250000
    C     5.063885     5.428164     6.250000
    S     3.589585     4.449211     6.250000
    C     5.049622     6.851280     6.250000
    H     6.269639     8.672960     6.250000
    H     8.492669     4.941549     6.250000
    H     6.330149     3.634033     6.250000
    H     2.715651     5.494495     6.250000
    H     4.090958     7.399194     6.250000
  &END
  &KIND H
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q1
  &END
  &KIND C
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q4
  &END
  &KIND N
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q5
  &END
  &KIND O
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q6
  &END
  &KIND S
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q6
  &END
 &END
&END
&MOTION
 &MD
  STEPS 3500
  TIMESTEP [au_t] 0.6
 &END
&END
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dip_x_deltapulse.png
Type: image/png
Size: 7346 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150328/29d54007/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dip_x_sign_flipped.png
Type: image/png
Size: 6824 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150328/29d54007/attachment-0001.png>