<div dir="ltr"><div><font size="4">Dear CP2K Users/Experts,</font></div><div><font size="4"><br></font></div><div><font size="4">I have got the pdos file from cp2k run for a metallic orangic molecular (a metallic nanocluster). There are C, H, P, S, Ag and Cu atoms in the molecular, and therefore produced s, p, d and f states for the atoms. The pdos for Ag and Cu seems reasonable. however, the presence of states for C, S, P and H are very confusing for me. For C, S and P atoms there are s, p and d states present. it is reasonable for those atoms generated d states or there are something wrong in my input file?</font></div><div><font size="4"><br></font></div><div><font size="4">The following is my input file</font></div><div><font size="4">###############################################################################################################################################################<br></font></div><div><font size="4"> &GLOBAL<br> PROJECT Ag12Cu2_sp<br> RUN_TYPE energy<br> PRINT_LEVEL medium<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> &SUBSYS<br> &CELL<br> A 35 0 0<br> B 0 35 0<br> C 0 0 35<br> PERIODIC NONE<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME Ag12Cu2_opted.xyz <br> COORDINATE xyz<br> &CENTER_COORDINATES<br> &END CENTER_COORDINATES<br> &END TOPOLOGY<br> &KIND Ag<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q11<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q11<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-GTH-q5<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-MOLOPT-GTH-q6<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND S<br> BASIS_SET DZVP-MOLOPT-GTH-q6<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND P<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q5<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q4<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q1<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME ./GTH_BASIS_SETS<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ./POTENTIAL<br> CHARGE 0<br> &POISSON<br> PERIODIC none<br> POISSON_SOLVER wavelet<br> &END POISSON<br> &QS<br> METHOD GPW<br> &END QS<br> &MGRID<br> CUTOFF 250<br> NGRIDS 4<br> REL_CUTOFF 30<br> &END MGRID<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-05<br> MAX_SCF 200<br> &OT<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> MINIMIZER DIIS<br> &END OT<br> &OUTER_SCF ! repeat the inner SCF cycle 10 times<br> MAX_SCF 10<br> EPS_SCF 1.0E-5 ! must match the above<br> &END<br> &MIXING T<br> ALPHA 0.5<br> METHOD PULAY_MIXING<br> NPULAY 5<br> &END MIXING<br> &PRINT<br> &RESTART<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional<br> &END XC_GRID<br> &END XC<br> &PRINT<br> &E_DENSITY_CUBE<br> STRIDE 1 1 1<br> &END<br> &TOT_DENSITY_CUBE<br> STRIDE 1<br> &END<br> &MO_CUBES<br> NHOMO 10<br> NLUMO 10<br> &END<br> &PDOS<br> NLUMO -1 <br> COMPONENTS<br> &END PDOS<br> &END PRINT<br> &END DFT<br>&END FORCE_EVAL<br>#######################################################################################################################################################</font></div><div><font size="4"><br></font></div><div><font size="4">this is my generated C pdos file <br></font></div><div><font size="4"><br></font></div><div><font size="4">#######################################################################################################################################################</font></div><div><font size="4"># Projected DOS for atomic kind C at iteration step i = 0, E(Fermi) = -0.130250 a.u.<br># MO Eigenvalue [a.u.] Occupation s py pz px d-2 d-1 d0 d+1 d+2<br> 1 -0.788556 2.000000 0.60114238 0.04517697 0.02757000 0.05953101 0.00147479 0.00535724 0.02837344 0.01460750 0.01379350<br> 2 -0.788551 2.000000 0.60119983 0.04571463 0.02713235 0.05967614 0.00145228 0.00539216 0.02854598 0.01474029 0.01343909<br> 3 -0.787669 2.000000 0.60164941 0.06335227 0.04568403 0.02397954 0.00205072 0.00087165 0.02526124 0.00395660 0.03159312<br> 4 -0.787639 2.000000 0.60169428 0.06332581 0.04548456 0.02416818 0.00204703 0.00087299 0.02537493 0.00396994 0.03147265<br> 5 -0.785662 2.000000 0.60090428 0.03848360 0.04548544 0.04381844 0.00265392 0.02150218 0.00537264 0.01413766 0.02113812<br> 6 -0.785620 2.000000 0.60087843 0.03896225 0.04521549 0.04330063 0.00267091 0.02100816 0.00553442 0.01457253 0.02105923<br> 7 -0.781051 2.000000 0.59601551 0.07682683 0.03676764 0.05401189 0.00102739 0.00060880 0.03832022 0.00485420 0.01450966<br> 8 -0.781040 2.000000 0.59575007 0.07993935 0.03509379 0.05264171 0.00099089 0.00053817 0.03970504 0.00484215 0.01322257<br>...<br></font></div><div><font size="4">########################################################################################################################################################<br></font></div><div><font size="4"><br></font></div><div><font size="4">Best regard!</font></div><div><font size="4"><br></font></div><div><font size="4"><br></font></div><div><font size="4">Fan Tian <br></font></div><div><font size="4"><br></font></div><div><font size="4">Wuhan Institute of Technology <br></font></div></div>