[CP2K:3754] Atoms are not relaxing, but successful optimization
Petko Petkov
oh... at chem.uni-sofia.bg
Thu Mar 22 08:32:12 UTC 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
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O 1.35284 0.00000 0.00000
O 6.76417 10.82268 10.82268
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O 6.76417 5.41135 10.82268
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O 6.76417 0.00000 5.41135
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O 12.17552 10.82268 10.82268
O 12.17552 10.82268 5.41135
O 12.17552 10.82268 0.00000
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O 12.17552 5.41135 5.41135
O 12.17552 5.41135 0.00000
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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
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O 4.05851 5.41135 8.11702
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O 9.46984 5.41135 8.11702
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O 9.46984 0.00000 2.70567
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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
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O 14.88119 0.00000 2.70567
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O 4.05851 13.52836 5.41135
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O 9.46984 2.70567 5.41135
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O 14.88119 13.52836 10.82268
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O 14.88119 13.52836 0.00000
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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
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O 1.35284 13.52836 5.41135
O 1.35284 13.52836 0.00000
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O 1.35284 8.11702 5.41135
O 1.35284 8.11702 0.00000
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O 6.76417 13.52836 5.41135
O 6.76417 13.52836 0.00000
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O 6.76417 8.11702 5.41135
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O 6.76417 2.70567 10.82268
O 6.76417 2.70567 5.41135
O 6.76417 2.70567 0.00000
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O 12.17552 13.52836 0.00000
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O 12.17552 8.11702 5.41135
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O 12.17552 2.70567 5.41135
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O 1.35284 5.41135 8.11702
O 1.35284 5.41135 2.70567
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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
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O 4.05851 0.00000 5.41135
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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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