<div dir="ltr"><div id=":27l" class="ii gt"><div id=":27k" class="a3s aXjCH "><div dir="ltr"><div>Dear CP2K users,</div><div>I running the EMD simulation using the following input file (which is modified from "tests/QS/regtest-rtp-3/H2O_<wbr>excit_emd.inp"). The simulation is running smoothly, but I am unable to print the MO during EMD simulation. I am interested in studying the evolution of molecular orbitals with time. My input is given below.</div><div><br></div><div><b><span style="font-family:arial,sans-serif"><span style="color:rgb(0,0,255)">&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> LSD<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> WFN_RESTART_FILE_NAME H2O_excit_emd-RESTART.wfn <br> &MGRID<br> NGRIDS 5<br> CUTOFF 500<br> REL_CUTOFF 50<br> &END MGRID<br> &QS<br> METHOD GPW<br># METHOD GAPW<br> EXTRAPOLATION ASPC<br> EXTRAPOLATION_ORDER 3<br> MAP_CONSISTENT<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &POISSON<br> PERIODIC NONE<br> PSOLVER MT<br> &END<br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-6<br> MAX_SCF 50<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br>! &LOCALIZE<br>! METHOD CRAZY<br>! EPS_LOCALIZATION 1.0E-10<br>! STATES UNOCCUPIED<br>! LIST_UNOCCUPIED 1..12<br>! &PRINT<br>! &WANNIER_CENTERS<br>! &END<br>! &MOLECULAR_STATES<br>! MARK_STATES 1 2<br>! &CUBES<br>! &END<br>! &END<br>! &END<br>! &END<br> &REAL_TIME_PROPAGATION<br> MAX_ITER 100<br> MAT_EXP ARNOLDI<br> EXP_ACCURACY 1.0E-6<br> EPS_ITER 1.0E-6<br> PROPAGATOR ETRS<br> INITIAL_WFN SCF_WFN<br> &END<br> &PRINT<br> &E_DENSITY_CUBE<br> &EACH<br> MD 2<br> &END<br> &END<br> &MO<br> EIGVECS<br> EIGVALS<br> &EACH<br> MD 2<br> &END<br> &END<br> &MO_CUBES<br> NHOMO 1<br> NLUMO 1<br> WRITE_CUBE .true.<br> &EACH<br> MD 2<br> &END<br> &END<br> # &WFN_MIX<br> # ! replace HOMO by LUMO<br> # OVERWRITE_MOS<br> # &UPDATE<br> # RESULT_MO_INDEX 1<br> # RESULT_SPIN_INDEX ALPHA<br> # RESULT_SCALE 0.0<br> #<br> # ORIG_MO_INDEX 1<br> #! ORIG_MARKED_STATE 1<br> # ORIG_SPIN_INDEX ALPHA<br> # ORIG_SCALE 1.0<br> # ORIG_IS_VIRTUAL .TRUE.<br> # &END<br> #&END<br> &END<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 15.0 15.0 15.0<br> &END CELL<br> &COORD<br> O 7.5000000006 7.2011943161 7.5000000010<br> H 6.7311164786 7.7985218540 7.4999999989<br> H 8.2688835214 7.7985218552 7.4999999988<br> &END COORD<br> &KIND H<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT H2O_excit_emd<br> RUN_TYPE EHRENFEST_DYN<br> PRINT_LEVEL medium<br>&END GLOBAL<br>&MOTION<br> &MD<br> STEPS 20<br> TIMESTEP 0.001<br> &END<br>&END </span></span></b></div><div><br></div><div>To print MO orbitals in cube format, I have used following block. However, CP2k prints MO at the initial SCF cycle, not during the EMD (for every 2nd MD step). I also couldn't print energies of MD also during EMD. <br></div><div> &MO_CUBES<br> NHOMO 1<br> NLUMO 1<br> WRITE_CUBE .true.<br> &EACH<br> MD 2<br> &END<br> &END</div><div><br></div><div>But, within the same DFT/PRINT, the following block prints ELECTRON_DENSITY and SPIN_DENSITY in cube format during EMD simulation (for every 2nd MD step).</div><div> &E_DENSITY_CUBE<br> &EACH<br> MD 2<br> &END<br> &END<br></div><div><br></div><div>I wish to know, Is there any limitation to obtain the MO during EMD ? <br></div><div>Or is it possible to print MO during EMD simulations. I greatly appreciate your response. Thanks a lot.<br></div><br><div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">With regards,<br>kamal.<span style="color:rgb(0,0,0)"></span><br><span style="color:rgb(0,0,0)"></span><div><div><div>Stockholm University</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div class="gA gt acV"><div class="gB xu"><div class="ip iq"><div id=":27m"><table class="cf wS" role="presentation"><tbody><tr><td class="amq"></td><td class="amr"><br></td></tr></tbody></table></div></div></div></div><div class="nH bkK nn" style="width: 1585px;"><div class="nH"><div class="nH"><div class="nH ar4 z"><div class="aeI"><div class="AO"><div id=":3" class="Tm aeJ" style="height: 868px;"><div id=":1" class="aeF" style="min-height: 678px;"><div class="nH"><div class="nH" style="" role="main"><div class="nH g id"><table class="Bs nH iY bAt" role="presentation" cellpadding="0"><tbody><tr><td class="Bu bAn"><div class="nH if"><div class="nH aHU"><div class="nH hx"><div class="nH" role="list"><div class="h7 ie nH oy8Mbf" role="listitem" tabindex="-1"><div class="Bk"><div class="G3 G2"><div><div id=":27i"><div class="gA gt acV"><div class="gB xu"><div class="ip iq"><div id=":27m"><table class="cf wS" role="presentation"><tbody><tr><td class="amr"><br></td></tr></tbody></table></div></div></div></div></div></div></div></div></div></div></div></div><div class="nH"><div class="l2 pfiaof" role="contentinfo"><div id=":27a" class="aeV"><div><div class="md mj"><div><span dir="ltr"></span><span dir="ltr"></span></div></div></div></div><div class="aeU"><div id=":279"><div><div class="ma"> </div></div></div></div><div id=":277" class="ae3"><div><div class="l6"><span class="l7"></span><span id=":27e" class="l8 LJOhwe" tabindex="0" role="link"></span></div></div></div></div></div></div><br></td><td class="Bu yM"><br></td><td class="Bu y3"></td></tr></tbody></table></div></div></div></div></div></div></div></div></div></div></div></div>