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...@yahoo.com.cn写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 </blockquote>