[CP2K-user] Periodic RTP
Luca
luca.d... at gmail.com
Sat Jan 26 10:01:21 UTC 2019
Dear Developers
I would like to draw your attention to a possible bug of CP2K. I am trying
to make periodic RTP by using hybrid functionals also.
However, when I set the keyword PERIODIC = TRUE in the
REAL_TIME_PROPAGATION block, the perturbed state that is to be propagated
is wrong.
Here below I report the electronic energy for an H2 molecule after a Kick
(input at the end of this mail).
As you can see, the propagated state has energies which differ a lot from
the ground state. Furthermore, also the calculated electronic spectrum is
very strange.
On the other side, when using PERIODIC = FALSE the energy of the propagated
state slightly differs from the ground state and the calculated electronic
spectrum is the right one.
I have to underline that the bug appears just when one uses hybrid
functionals. With GGA everything goes fine. Is this a bug or something
already known?.
PERIODIC TRUE :
Total energy:
-1.16466508784488
Total energy:
-0.76496701712800
Total energy:
-0.76311027473197
Total energy:
-0.76310900639003
Total energy:
-0.76310899786364
Total energy:
-0.76310899785477
Total energy:
-0.76325873454457
Total energy:
-0.76316886201251
Total energy:
-0.76316802986251
Total energy:
-0.76316802392354
Total energy:
-0.76316802386850
PERIODIC FALSE:
GS Total energy:
-1.16466508784488
Total energy:
-1.16466508783571
Total energy:
-1.16466508783580
Total energy:
-1.16466508783580
Total energy:
-1.16466508783579
Total energy:
-1.16466508783579
---------------------------------------------------------------------------------
INPUT
&FORCE_EVAL
METHOD QUICKSTEP
&DFT
&REAL_TIME_PROPAGATION
APPLY_DELTA_PULSE
DELTA_PULSE_DIRECTION 1 0 0
DELTA_PULSE_SCALE 1.0E-5
PERIODIC .TRUE.
MAX_ITER 10
MAT_EXP TAYLOR
PROPAGATOR ETRS
EXP_ACCURACY 1.0E-10
EPS_ITER 1.0E-8
INITIAL_WFN SCF_WFN
&END
BASIS_SET_FILE_NAME …./data/BASIS_SET
POTENTIAL_FILE_NAME …./data/POTENTIAL
&MGRID
CUTOFF 240
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
MAP_CONSISTENT
&END QS
&SCF
MAX_SCF 100
EPS_SCF 1.0E-9
SCF_GUESS ATOMIC
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END
&END SCF
&XC
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 5.00
T_C_G_DATA …/data/t_c_g.dat
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 11.00 11.00 11.00
&END CELL
&COORD
H -0.375 0.0 0.0
H +0.375 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZV-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2-RTP
RUN_TYPE RT_PROPAGATION
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP [au_t] 0.25
TEMPERATURE 300.0
&END MD
&END MOTION
Luca
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