<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><br></div><div>Luca</div><div><br></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"><p class="MsoNormal">Dear Developers</p><p class="MsoNormal"><br></p>
<p class="MsoNormal">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.</p>
<p class="MsoNormal">However, when I set the keyword PERIODIC = TRUE in the REAL_TIME_PROPAGATION block, the perturbed state that is to be propagated is wrong. </p>
<p class="MsoNormal">Here below I report the electronic energy for an H2 molecule after a Kick (input at the end of this mail). </p><p class="MsoNormal">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.</p>
<p class="MsoNormal">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.</p>
<p class="MsoNormal">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?.</p>
<p class="MsoNormal"> </p><p style="margin-bottom:0in;margin-bottom:.0001pt"><br></p><p style="margin-bottom:0in;margin-bottom:.0001pt">PERIODIC TRUE :</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508784488</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76496701712800</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76311027473197</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76310900639003</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76310899786364</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76310899785477</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76325873454457</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76316886201251</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76316802986251</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76316802392354</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -0.76316802386850</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">PERIODIC FALSE:</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> GS Total energy: -1.<wbr>16466508784488</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508783571</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508783580</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508783580</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508783579</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> Total energy: <wbr> -1.16466508783579</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> </p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">------------------------------<wbr>------------------------------<wbr>---------------------</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">INPUT</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> </p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&FORCE_EVAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> METHOD QUICKSTEP</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &DFT</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &REAL_TIME_PROPAGATION</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> APPLY_DELTA_PULSE</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> <span lang="IT">DELTA_PULSE_DIRECTION 1 0 0</span></p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><span lang="IT"> DELTA_PULSE_SCALE 1.0E-5</span></p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><span lang="IT"> </span>PERIODIC .TRUE.</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> MAX_ITER 10</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> MAT_EXP TAYLOR</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> PROPAGATOR ETRS</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> EXP_ACCURACY 1.0E-10</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> EPS_ITER 1.0E-8</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> INITIAL_WFN SCF_WFN</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> BASIS_SET_FILE_NAME …./data/BASIS_SET</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> POTENTIAL_FILE_NAME …./data/POTENTIAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &MGRID</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> CUTOFF 240</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END MGRID</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &QS</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> EPS_DEFAULT 1.0E-10</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> MAP_CONSISTENT</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END QS</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &SCF</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> MAX_SCF 100</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> EPS_SCF 1.0E-9</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> SCF_GUESS ATOMIC</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &OUTER_SCF</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> EPS_SCF 1.0E-6</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> MAX_SCF 10</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END </p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END SCF</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &XC</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &XC_FUNCTIONAL B3LYP</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END XC_FUNCTIONAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &HF</p><p class="MsoNormal" style="margin-bottom:0.0001pt"></p><p class="MsoNormal" style="margin-bottom:0.0001pt"> &INTERACTION_POTENTIAL</p><p class="MsoNormal" style="margin-bottom:0.0001pt"> POTENTIAL_TYPE TRUNCATED</p><p class="MsoNormal" style="margin-bottom:0.0001pt"> CUTOFF_RADIUS 5.00</p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span lang="IT"> T_C_G_DATA …/data/t_c_g.dat</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span lang="IT"> </span>&END</p><p class="MsoNormal" style="margin-bottom:0.0001pt"> &END</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END XC</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END DFT</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &SUBSYS</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &CELL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> ABC 11.00 11.00 11.00</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END CELL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &COORD</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> H -0.375 0.0 0.0</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> H +0.375 0.0 0.0</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END COORD</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &KIND H</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> BASIS_SET DZV-GTH-PBE</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> POTENTIAL GTH-PBE-q1</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END KIND</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END SUBSYS</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&END FORCE_EVAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&GLOBAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> PROJECT H2-RTP</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> RUN_TYPE RT_PROPAGATION</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> PRINT_LEVEL MEDIUM</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&END GLOBAL</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&MOTION</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &MD</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> ENSEMBLE NVE</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> STEPS 2</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> TIMESTEP [au_t] 0.25</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> TEMPERATURE 300.0</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> &END MD</p>
<p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">&END MOTION </p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><br></p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><br></p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><br></p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt">Luca </p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><br></p><p class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"> </p></div></blockquote></div>