[CP2K-user] confusion of pdos calculated results

[Fan Tian]

Dear CP2K Users/Experts,

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?

The following is my input file
###############################################################################################################################################################
 &GLOBAL
  PROJECT Ag12Cu2_sp
  RUN_TYPE energy
  PRINT_LEVEL medium
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
     A 35 0 0
     B 0 35 0
     C 0 0 35
     PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME Ag12Cu2_opted.xyz 
      COORDINATE xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &KIND Ag
      BASIS_SET DZVP-MOLOPT-SR-GTH-q11
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH-q11
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-GTH-q5
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND P
      BASIS_SET DZVP-MOLOPT-SR-GTH-q5
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    CHARGE 0
    &POISSON
     PERIODIC none
     POISSON_SOLVER wavelet
    &END POISSON
  &QS
      METHOD GPW
    &END QS
    &MGRID
      CUTOFF 250
      NGRIDS 4
      REL_CUTOFF 30
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &OT
      PRECONDITIONER FULL_SINGLE_INVERSE
       MINIMIZER DIIS
      &END OT
      &OUTER_SCF ! repeat the inner SCF cycle 10 times
       MAX_SCF 10
       EPS_SCF 1.0E-5 ! must match the above
      &END
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2_SMOOTH      # this is needed for the 2nd 
derivatives of the XC functional
      &END XC_GRID
    &END XC
     &PRINT
      &E_DENSITY_CUBE
         STRIDE 1 1 1
      &END
      &TOT_DENSITY_CUBE
         STRIDE 1
      &END
      &MO_CUBES
        NHOMO 10
        NLUMO 10
      &END
      &PDOS
        NLUMO -1 
        COMPONENTS
       &END PDOS
    &END PRINT
  &END DFT
&END FORCE_EVAL
#######################################################################################################################################################

this is my generated C pdos file 

#######################################################################################################################################################
# Projected DOS for atomic kind C at iteration step i = 0, E(Fermi) =    
-0.130250 a.u.
#     MO Eigenvalue [a.u.]      Occupation                 s                
py                pz                px               d-2               
d-1                d0               d+1               d+2
       1         -0.788556        2.000000        0.60114238        
0.04517697        0.02757000        0.05953101        0.00147479        
0.00535724        0.02837344        0.01460750        0.01379350
       2         -0.788551        2.000000        0.60119983        
0.04571463        0.02713235        0.05967614        0.00145228        
0.00539216        0.02854598        0.01474029        0.01343909
       3         -0.787669        2.000000        0.60164941        
0.06335227        0.04568403        0.02397954        0.00205072        
0.00087165        0.02526124        0.00395660        0.03159312
       4         -0.787639        2.000000        0.60169428        
0.06332581        0.04548456        0.02416818        0.00204703        
0.00087299        0.02537493        0.00396994        0.03147265
       5         -0.785662        2.000000        0.60090428        
0.03848360        0.04548544        0.04381844        0.00265392        
0.02150218        0.00537264        0.01413766        0.02113812
       6         -0.785620        2.000000        0.60087843        
0.03896225        0.04521549        0.04330063        0.00267091        
0.02100816        0.00553442        0.01457253        0.02105923
       7         -0.781051        2.000000        0.59601551        
0.07682683        0.03676764        0.05401189        0.00102739        
0.00060880        0.03832022        0.00485420        0.01450966
       8         -0.781040        2.000000        0.59575007        
0.07993935        0.03509379        0.05264171        0.00099089        
0.00053817        0.03970504        0.00484215        0.01322257
...
########################################################################################################################################################

Best regard!


Fan Tian 

Wuhan Institute of Technology 
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