[CP2K:3754] Atoms are not relaxing, but successful optimization

Petko Petkov oh... at chem.uni-sofia.bg
Thu Mar 22 09:32:12 CET 2012


Dear Samuel,
I have a question to you. It is not related to your problem but I am also 
interested in modelling of Ceria. Could you please share, how did you get 
the basis set for Ce?
Thank you in advance!
Petko

=============================

Assist. Prof. Dr. Petko St. Petkov  

Faculty of Chemistry and Pharmacy 

University of Sofia  

1126 Sofia, Bulgaria  

tel: +359 2 8161 433

website: http://computationalcatalysis.eu 
[http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov]

===============================


-----Original Message-----

From: Samuel Lamphier <samuell... at gmail.com>

To: cp2k <cp... at googlegroups.com>

Date: Wed, 21 Mar 2012 10:12:54 -0700 (PDT)

Subject: [CP2K:3754] Atoms are not relaxing, but successful optimization




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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