About the PDOS

[jjf_... at yahoo.com.cn]

Hi, enery body,

I want to calculate the PDOS of a Au cluster, My input is as bellowing,
 &GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME Au2nm
   RUN_TYPE  ENERGY
 &END GLOBAL
 &FORCE_EVAL
   METHOD  QS
   STRESS_TENSOR  ANALYTICAL
   &DFT
     BASIS_SET_FILE_NAME /scratch/cp2k/BASIS_MOLOPT
     POTENTIAL_FILE_NAME /scratch/cp2k/GTH_POTENTIALS
     &SCF
       MAX_SCF             500
       EPS_SCF     9.9999999999999995E-08
       CHOLESKY  INVERSE
       ADDED_MOS             200
       &DIAGONALIZATION  T
         ALGORITHM LANCZOS
         MAX_ITER 50
       &END DIAGONALIZATION
       &SMEAR  T
         METHOD  FERMI_DIRAC
         ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
       &END SMEAR
       &MIXING  T
         METHOD  BROYDEN_MIXING
         ALPHA     1.0000000000000001E-01
         BETA     1.5000000000000000E+00
         NBUFFER               8
       &END MIXING
       &PRINT
         &RESTART  SILENT
           ADD_LAST  NUMERIC
           &EACH
             QS_SCF              50
           &END EACH
         &END RESTART
       &END PRINT
     &END SCF
     &QS
     &END QS
     &MGRID
       CUTOFF     2.5000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
     &END XC
    &PRINT
    &MO
 EIGENVALUES
 OCCUPATION_NUMBERS
 &END MO
 &PDOS
  NLUMO 100
  COMPONENTS
 &END PDOS
 &TOT_DENSITY_CUBE
 &END TOT_DENSITY_CUBE
 &MULLIKEN
 &END MULLIKEN
 &MO_CUBES
   NHOMO 10
   NLUMO 10
   WRITE_CUBE
 &END MO_CUBES
    &END PRINT
   &END DFT
   &SUBSYS
     &CELL
XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     &END COORD
     &KIND Au
       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
       POTENTIAL GTH-PBE-q11
     &END KIND
     &TOPOLOGY
       NUMBER_OF_ATOMS             242
       MULTIPLE_UNIT_CELL               1              1              1
     &END TOPOLOGY
     &PRINT
       &STRUCTURE_DATA  SILENT
       &END STRUCTURE_DATA
     &END PRINT
   &END SUBSYS
 &END FORCE_EVAL


The problem is: with 32 CPU core, in about three days, the program just 
runing with the last output "

  Fermi energy:                -0.129669


   Calculate PDOS at iteration step                                  0"

I don't know is it still right? 



Jianfeng Jia
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