questionn

ADIL adil.e... at gmail.com
Tue Apr 8 11:26:55 CEST 2014


hi, I have a problem concerning the optimization of the cell and energy to be 
able to trace the energy as a function of volume cellule.j 've managed to 
optmiser the cell but the problem is that I can not rasembler two (
optimization of the cell and energy) and here the files came.
&MOTION
 &CELL_OPT
  TYPE DIRECT_CELL_OPT
  OPTIMIZER BFGS
  MAX_ITER 1
 &END
&END
&FORCE_EVAL
   METHOD QS
   STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    &MGRID
      CUTOFF 300
      REL_CUTOFF 30
    &END MGRID
    &QS
     EPS_DEFAULT 1.0E-12
    &END QS
  &LS_SCF
      MAX_SCF    1
      EPS_FILTER 1E-5
      EPS_SCF    1.0E-5
      MU         0.15
      MIXING_FRACTION 0.15
      S_PRECONDITIONER ATOMIC
      MATRIX_CLUSTER_TYPE ATOMIC
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      ! SINGLE_PRECISION_MATRICES .FALSE.
      PERFORM_MU_SCAN OFF
    &END
    &SCF
      MAX_SCF    30
      EPS_SCF    1.0E-7
    &END
    &XC
      &XC_FUNCTIONAL PBE
      &END
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          PARAMETER_FILE_NAME ./dftd3.dat
          REFERENCE_FUNCTIONAL PBE
          R_CUTOFF 15
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
      &TOPOLOGY
        MULTIPLE_UNIT_CELL 2 2 2 
        &END TOPOLOGY
     &CELL
       SYMMETRY CUBIC
     ABC 4.47000000 4.47000000 4.47000000
     ALPHA_BETA_GAMMA 90 90 90
     MULTIPLE_UNIT_CELL 2 2 2
     &END CELL
     &COORD
Zn    0.0000000000000000E+00   0.0000000000000000E+00     
0.0000000000000000E+00 
Zn    2.1400000000000000E+00   2.1400000000000000E+00     
0.0000000000000000E+00
Zn    2.1400000000000000E+00   0.0000000000000000E+00     
2.1400000000000000E+00 
Zn    0.0000000000000000E+00   2.1400000000000000E+00     
2.1400000000000000E+00 
O     1.0700000000000000E+00   1.0700000000000000E+00     
1.0700000000000000E+00
O     3.2100000000000000E+00   3.2100000000000000E+00     
1.0700000000000000E+00
O     3.2100000000000000E+00   1.0700000000000000E+00     
3.2100000000000000E+00
O     1.0700000000000000E+00   3.2100000000000000E+00     
3.2100000000000000E+00
     &END COORD
     &KIND Zn
       BASIS_SET DZVP-MOLOPT-SR-GTH 
       POTENTIAL GTH-PBE-q12
    &END KIND
    &KIND O
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
 PROJECT ZnO
 RUN_TYPE cell_opt 
 PRINT_LEVEL MEDIUM
 FLUSH_SHOULD_FLUSH
 SAVE_MEM
 &TIMINGS
  THRESHOLD 0.000001
 &END
&END GLOBAL
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