Atoms are not relaxing, but successful optimization

Samuel Lamphier samuell... at gmail.com
Wed Mar 21 18:12:54 CET 2012


Hello all, I am modeling cerium oxide nano particles. I have prepared
input file with high cutoffs, however, I have had good luck with
optimizations. Then I discovered a problem, my atoms are not relaxing,
is there something I am doing incorrectly?

&GLOBAL
   PRINT_LEVEL  LOW
   PROJECT_NAME cell_d
   RUN_TYPE  CELL_OPT
   FLUSH_SHOULD_FLUSH  T
 &END GLOBAL
 &MOTION
   &GEO_OPT
     TYPE  MINIMIZATION
     OPTIMIZER  BFGS
     MAX_ITER             5000
     MAX_DR     2.9999999999999997E-05
     MAX_FORCE     5.0000000000000003E-06
     RMS_DR     1.4999999999999999E-05
     RMS_FORCE     5.0000000000000001E-06
     STEP_START_VAL               1
     &PRINT
       &PROGRAM_RUN_INFO
       &END PROGRAM_RUN_INFO
     &END PRINT
   &END GEO_OPT
   &CELL_OPT
     OPTIMIZER  CG
     MAX_ITER             3000
     MAX_DR     3.0000000000000001E-05
     MAX_FORCE     5.0000000000000000E-06
     RMS_DR     1.5000000000000000E-05
     RMS_FORCE     2.9999999999999997E-06
     STEP_START_VAL              1
     TYPE  GEO_OPT
     PRESSURE_TOLERANCE     1.0000000000000000E-01
     &CG
       MAX_STEEP_STEPS               0
       RESTART_LIMIT     9.4999999999999996E-01
       &LINE_SEARCH
         TYPE  2PNT
       &END LINE_SEARCH
     &END CG
   &END CELL_OPT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   STRESS_TENSOR  ANALYTICAL
   &DFT
     CHARGE               0
     PLUS_U_METHOD MULLIKEN
     &SCF
       MAX_SCF              1000
       EPS_SCF     9.9999999999999995E-08
       SCF_GUESS  ATOMIC
       &OT  T
         MINIMIZER  DIIS
         PRECONDITIONER  FULL_ALL
         ENERGY_GAP     1.0000000000000000E-03
       &END OT
       &OUTER_SCF  T
         EPS_SCF     9.9999999999999995E-08
       &END OUTER_SCF
     &END SCF
     &QS
       EPS_DEFAULT     9.9999999999999998E-13
     &END QS
     &MGRID
       CUTOFF     3.0000000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_SMOOTH_RHO  NONE
         XC_DERIV  SPLINE2_SMOOTH
       &END XC_GRID
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PADE  T
         &END PADE
       &END XC_FUNCTIONAL
     &END XC
    &PRINT
       &MO_CUBES  SILENT
         STRIDE               1              1              1
         NLUMO               0
         NHOMO               1
         &EACH
           GEO_OPT               1
         &END EACH
       &END MO_CUBES
       &E_DENSITY_CUBE  SILENT
         STRIDE               1              1              1
         &EACH
           GEO_OPT               1
         &END EACH
       &END E_DENSITY_CUBE
       &TOT_DENSITY_CUBE  SILENT
         STRIDE               1              1              1
         &EACH
           GEO_OPT               1
         &END EACH
       &END TOT_DENSITY_CUBE
       &PDOS  SILENT
         &EACH
           GEO_OPT               1
         &END EACH
       &END PDOS
       &MULLIKEN
         &EACH
           GEO_OPT               1
         &END EACH
       &END MULLIKEN
       &LOWDIN
         &EACH
           GEO_OPT               1
         &END EACH
       &END LOWDIN
      &DFT_CONTROL_PARAMETERS
      &END DFT_CONTROL_PARAMETERS
      &PLUS_U
      &END PLUS_U
    &END PRINT
   &END DFT
   &SUBSYS
     &CELL
A  16.23402000   0.000000000    0.0000000000
B  0.000000000   16.23402000    0.0000000000
C  0.000000000   0.000000000    16.234020000
       PERIODIC XYZ
     &END CELL
     &COORD
Ce           0.00000    14.88119     14.88119
Ce           0.00000    14.88119    9.46985
Ce           0.00000    14.88119   4.05851
Ce           0.00000    9.46985     14.88119
Ce           0.00000    9.46985    9.46985
Ce           0.00000    9.46985   4.05851
Ce           0.00000   4.05851     14.88119
Ce           0.00000   4.05851    9.46985
Ce           0.00000   4.05851   4.05851
Ce           5.41134    14.88119     14.88119
Ce           5.41134    14.88119    9.46985
Ce           5.41134    14.88119   4.05851
Ce           5.41134    9.46985     14.88119
Ce           5.41134    9.46985    9.46985
Ce           5.41134    9.46985   4.05851
Ce           5.41134   4.05851     14.88119
Ce           5.41134   4.05851    9.46985
Ce           5.41134   4.05851   4.05851
Ce          10.82268    14.88119     14.88119
Ce          10.82268    14.88119    9.46985
Ce          10.82268    14.88119   4.05851
Ce          10.82268    9.46985     14.88119
Ce          10.82268    9.46985    9.46985
Ce          10.82268    9.46985   4.05851
Ce          10.82268   4.05851     14.88119
Ce          10.82268   4.05851    9.46985
Ce          10.82268   4.05851   4.05851
Ce           0.00000    12.17552    12.17552
Ce           0.00000    12.17552    6.76418
Ce           0.00000    12.17552   1.35284
Ce           0.00000    6.76418    12.17552
Ce           0.00000    6.76418    6.76418
Ce           0.00000    6.76418   1.35284
Ce           0.00000   1.35284    12.17552
Ce           0.00000   1.35284    6.76418
Ce           0.00000   1.35284   1.35284
Ce           5.41134    12.17552    12.17552
Ce           5.41134    12.17552    6.76418
Ce           5.41134    12.17552   1.35284
Ce           5.41134    6.76418    12.17552
Ce           5.41134    6.76418    6.76418
Ce           5.41134    6.76418   1.35284
Ce           5.41134   1.35284    12.17552
Ce           5.41134   1.35284    6.76418
Ce           5.41134   1.35284   1.35284
Ce          10.82268    12.17552    12.17552
Ce          10.82268    12.17552    6.76418
Ce          10.82268    12.17552   1.35284
Ce          10.82268    6.76418    12.17552
Ce          10.82268    6.76418    6.76418
Ce          10.82268    6.76418   1.35284
Ce          10.82268   1.35284    12.17552
Ce          10.82268   1.35284    6.76418
Ce          10.82268   1.35284   1.35284
Ce           2.70567    12.17552     14.88119
Ce           2.70567    12.17552    9.46985
Ce           2.70567    12.17552   4.05851
Ce           2.70567    6.76418     14.88119
Ce           2.70567    6.76418    9.46985
Ce           2.70567    6.76418   4.05851
Ce           2.70567   1.35284     14.88119
Ce           2.70567   1.35284    9.46985
Ce           2.70567   1.35284   4.05851
Ce           8.11701    12.17552     14.88119
Ce           8.11701    12.17552    9.46985
Ce           8.11701    12.17552   4.05851
Ce           8.11701    6.76418     14.88119
Ce           8.11701    6.76418    9.46985
Ce           8.11701    6.76418   4.05851
Ce           8.11701   1.35284     14.88119
Ce           8.11701   1.35284    9.46985
Ce           8.11701   1.35284   4.05851
Ce          13.52835    12.17552     14.88119
Ce          13.52835    12.17552    9.46985
Ce          13.52835    12.17552   4.05851
Ce          13.52835    6.76418     14.88119
Ce          13.52835    6.76418    9.46985
Ce          13.52835    6.76418   4.05851
Ce          13.52835   1.35284     14.88119
Ce          13.52835   1.35284    9.46985
Ce          13.52835   1.35284   4.05851
Ce           2.70567    14.88119    12.17552
Ce           2.70567    14.88119    6.76418
Ce           2.70567    14.88119   1.35284
Ce           2.70567    9.46985    12.17552
Ce           2.70567    9.46985    6.76418
Ce           2.70567    9.46985   1.35284
Ce           2.70567   4.05851    12.17552
Ce           2.70567   4.05851    6.76418
Ce           2.70567   4.05851   1.35284
Ce           8.11701    14.88119    12.17552
Ce           8.11701    14.88119    6.76418
Ce           8.11701    14.88119   1.35284
Ce           8.11701    9.46985    12.17552
Ce           8.11701    9.46985    6.76418
Ce           8.11701    9.46985   1.35284
Ce           8.11701   4.05851    12.17552
Ce           8.11701   4.05851    6.76418
Ce           8.11701   4.05851   1.35284
Ce          13.52835    14.88119    12.17552
Ce          13.52835    14.88119    6.76418
Ce          13.52835    14.88119   1.35284
Ce          13.52835    9.46985    12.17552
Ce          13.52835    9.46985    6.76418
Ce          13.52835    9.46985   1.35284
Ce          13.52835   4.05851    12.17552
Ce          13.52835   4.05851    6.76418
Ce          13.52835   4.05851   1.35284
#O            1.35284    13.52836    13.52836
O            1.35284    13.52836    8.11702
O            1.35284    13.52836   2.70567
O            1.35284    8.11702    13.52836
O            1.35284    8.11702    8.11702
O            1.35284    8.11702   2.70567
O            1.35284   2.70567    13.52836
O            1.35284   2.70567    8.11702
O            1.35284   2.70567   2.70567
O            6.76417    13.52836    13.52836
O            6.76417    13.52836    8.11702
O            6.76417    13.52836   2.70567
O            6.76417    8.11702    13.52836
O            6.76417    8.11702    8.11702
O            6.76417    8.11702   2.70567
O            6.76417   2.70567    13.52836
O            6.76417   2.70567    8.11702
O            6.76417   2.70567   2.70567
O           12.17552    13.52836    13.52836
O           12.17552    13.52836    8.11702
O           12.17552    13.52836   2.70567
O           12.17552    8.11702    13.52836
O           12.17552    8.11702    8.11702
O           12.17552    8.11702   2.70567
O           12.17552   2.70567    13.52836
O           12.17552   2.70567    8.11702
O           12.17552   2.70567   2.70567
O            1.35284    10.82268    10.82268
O            1.35284    10.82268    5.41135
O            1.35284    10.82268   0.00000
O            1.35284    5.41135    10.82268
O            1.35284    5.41135    5.41135
O            1.35284    5.41135   0.00000
O            1.35284   0.00000    10.82268
O            1.35284   0.00000    5.41135
O            1.35284   0.00000   0.00000
O            6.76417    10.82268    10.82268
O            6.76417    10.82268    5.41135
O            6.76417    10.82268   0.00000
O            6.76417    5.41135    10.82268
O            6.76417    5.41135    5.41135
O            6.76417    5.41135   0.00000
O            6.76417   0.00000    10.82268
O            6.76417   0.00000    5.41135
O            6.76417   0.00000   0.00000
O           12.17552    10.82268    10.82268
O           12.17552    10.82268    5.41135
O           12.17552    10.82268   0.00000
O           12.17552    5.41135    10.82268
O           12.17552    5.41135    5.41135
O           12.17552    5.41135   0.00000
O           12.17552   0.00000    10.82268
O           12.17552   0.00000    5.41135
O           12.17552   0.00000   0.00000
O            4.05851    10.82268    13.52836
O            4.05851    10.82268    8.11702
O            4.05851    10.82268   2.70567
O            4.05851    5.41135    13.52836
O            4.05851    5.41135    8.11702
O            4.05851    5.41135   2.70567
O            4.05851   0.00000    13.52836
O            4.05851   0.00000    8.11702
O            4.05851   0.00000   2.70567
O            9.46984    10.82268    13.52836
O            9.46984    10.82268    8.11702
O            9.46984    10.82268   2.70567
O            9.46984    5.41135    13.52836
O            9.46984    5.41135    8.11702
O            9.46984    5.41135   2.70567
O            9.46984   0.00000    13.52836
O            9.46984   0.00000    8.11702
O            9.46984   0.00000   2.70567
O           14.88119    10.82268    13.52836
O           14.88119    10.82268    8.11702
O           14.88119    10.82268   2.70567
O           14.88119    5.41135    13.52836
O           14.88119    5.41135    8.11702
O           14.88119    5.41135   2.70567
O           14.88119   0.00000    13.52836
O           14.88119   0.00000    8.11702
O           14.88119   0.00000   2.70567
O            4.05851    13.52836    10.82268
O            4.05851    13.52836    5.41135
O            4.05851    13.52836   0.00000
O            4.05851    8.11702    10.82268
O            4.05851    8.11702    5.41135
O            4.05851    8.11702   0.00000
O            4.05851   2.70567    10.82268
O            4.05851   2.70567    5.41135
O            4.05851   2.70567   0.00000
O            9.46984    13.52836    10.82268
O            9.46984    13.52836    5.41135
O            9.46984    13.52836   0.00000
O            9.46984    8.11702    10.82268
O            9.46984    8.11702    5.41135
O            9.46984    8.11702   0.00000
O            9.46984   2.70567    10.82268
O            9.46984   2.70567    5.41135
O            9.46984   2.70567   0.00000
O           14.88119    13.52836    10.82268
O           14.88119    13.52836    5.41135
O           14.88119    13.52836   0.00000
O           14.88119    8.11702    10.82268
O           14.88119    8.11702    5.41135
O           14.88119    8.11702   0.00000
O           14.88119   2.70567    10.82268
O           14.88119   2.70567    5.41135
O           14.88119   2.70567   0.00000
O            1.35284    13.52836    10.82268
O            1.35284    13.52836    5.41135
O            1.35284    13.52836   0.00000
O            1.35284    8.11702    10.82268
O            1.35284    8.11702    5.41135
O            1.35284    8.11702   0.00000
O            1.35284   2.70567    10.82268
O            1.35284   2.70567    5.41135
O            1.35284   2.70567   0.00000
O            6.76417    13.52836    10.82268
O            6.76417    13.52836    5.41135
O            6.76417    13.52836   0.00000
O            6.76417    8.11702    10.82268
O            6.76417    8.11702    5.41135
O            6.76417    8.11702   0.00000
O            6.76417   2.70567    10.82268
O            6.76417   2.70567    5.41135
O            6.76417   2.70567   0.00000
O           12.17552    13.52836    10.82268
O           12.17552    13.52836    5.41135
O           12.17552    13.52836   0.00000
O           12.17552    8.11702    10.82268
O           12.17552    8.11702    5.41135
O           12.17552    8.11702   0.00000
O           12.17552   2.70567    10.82268
O           12.17552   2.70567    5.41135
O           12.17552   2.70567   0.00000
O            1.35284    10.82268    13.52836
O            1.35284    10.82268    8.11702
O            1.35284    10.82268   2.70567
O            1.35284    5.41135    13.52836
O            1.35284    5.41135    8.11702
O            1.35284    5.41135   2.70567
O            1.35284   0.00000    13.52836
O            1.35284   0.00000    8.11702
O            1.35284   0.00000   2.70567
O            6.76417    10.82268    13.52836
O            6.76417    10.82268    8.11702
O            6.76417    10.82268   2.70567
O            6.76417    5.41135    13.52836
O            6.76417    5.41135    8.11702
O            6.76417    5.41135   2.70567
O            6.76417   0.00000    13.52836
O            6.76417   0.00000    8.11702
O            6.76417   0.00000   2.70567
O           12.17552    10.82268    13.52836
O           12.17552    10.82268    8.11702
O           12.17552    10.82268   2.70567
O           12.17552    5.41135    13.52836
O           12.17552    5.41135    8.11702
O           12.17552    5.41135   2.70567
O           12.17552   0.00000    13.52836
O           12.17552   0.00000    8.11702
O           12.17552   0.00000   2.70567
O            4.05851    10.82268    10.82268
O            4.05851    10.82268    5.41135
O            4.05851    10.82268   0.00000
O            4.05851    5.41135    10.82268
O            4.05851    5.41135    5.41135
O            4.05851    5.41135   0.00000
O            4.05851   0.00000    10.82268
O            4.05851   0.00000    5.41135
O            4.05851   0.00000   0.00000
O            9.46984    10.82268    10.82268
O            9.46984    10.82268    5.41135
O            9.46984    10.82268   0.00000
O            9.46984    5.41135    10.82268
O            9.46984    5.41135    5.41135
O            9.46984    5.41135   0.00000
O            9.46984   0.00000    10.82268
O            9.46984   0.00000    5.41135
O            9.46984   0.00000   0.00000
O           14.88119    10.82268    10.82268
O           14.88119    10.82268    5.41135
O           14.88119    10.82268   0.00000
O           14.88119    5.41135    10.82268
O           14.88119    5.41135    5.41135
O           14.88119    5.41135   0.00000
O           14.88119   0.00000    10.82268
O           14.88119   0.00000    5.41135
O           14.88119   0.00000   0.00000
O            4.05851    13.52836    13.52836
O            4.05851    13.52836    8.11702
O            4.05851    13.52836   2.70567
O            4.05851    8.11702    13.52836
O            4.05851    8.11702    8.11702
O            4.05851    8.11702   2.70567
O            4.05851   2.70567    13.52836
O            4.05851   2.70567    8.11702
O            4.05851   2.70567   2.70567
O            9.46984    13.52836    13.52836
O            9.46984    13.52836    8.11702
O            9.46984    13.52836   2.70567
O            9.46984    8.11702    13.52836
O            9.46984    8.11702    8.11702
O            9.46984    8.11702   2.70567
O            9.46984   2.70567    13.52836
O            9.46984   2.70567    8.11702
O            9.46984   2.70567   2.70567
O           14.88119    13.52836    13.52836
O           14.88119    13.52836    8.11702
O           14.88119    13.52836   2.70567
O           14.88119    8.11702    13.52836
O           14.88119    8.11702    8.11702
O           14.88119    8.11702   2.70567
O           14.88119   2.70567    13.52836
O           14.88119   2.70567    8.11702
O           14.88119   2.70567   2.70567
&END COORD
&KIND Ce
  BASIS_SET DZVP-GTH-PADE
  POTENTIAL GTH-PADE-q12
       &DFT_PLUS_U
         L 3
         U_MINUS_J [eV] 5
       &END DFT_PLUS_U
&END KIND
&KIND O
  BASIS_SET DZVP-GTH-PADE
  POTENTIAL GTH-PADE-q6
&END KIND
   &END SUBSYS
 &END FORCE_EVAL

The output cell_d-pos-1.xyz is the same as the initial starting
coordinates


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