About the PDOS

saner zhuqua... at gmail.com
Mon Dec 17 02:08:14 CET 2012


I think you need to control the &DFT/&PRINT/&PDOS/&EACH section.Hope to 
help you a little.

在 2012年11月8日星期四UTC+8下午8时24分47秒,jjf... at yahoo.com.cn写道:
>
> 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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