<div dir="ltr"><div>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?</div><div>Please let me know any way I can be helpful.</div><div> </div><div>Luca</div><div> </div>On Saturday, January 26, 2019 at 11:01:21 AM UTC+1, Luca wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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 </div></blockquote></div>