[CP2K-user] Periodic RTP

[Luca]

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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