[CP2K-user] Periodic RTP

[Luca]

hope not to bother you all, however, I would like to know whether there is 
news about this issue. Is that due to something not implemented or it is 
just something one can fix by adding well-chosen keywords to the input 
files?
Please let me know any way I can be helpful.

Luca

On Saturday, January 26, 2019 at 11:01:21 AM UTC+1, Luca wrote:
>
> 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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