Instability in Realtime Propagation since v2.6.0 (was working before)
M. Brehm
brehmin... at googlemail.com
Sat Mar 28 15:30:00 UTC 2015
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
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&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
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