<HTML>
<div><font style="font-family:Arial;font-size:10pt;">
<div>Dear Samuel,</div>
<div>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?</div>
<div>Thank you in advance!<br />
</div>
<div>Petko</div>
</font></div>
<div><font size="2">=============================</font></div>
<div align="left"><font size="2">Assist. Prof. Dr. Petko St. Petkov <br />
Faculty of Chemistry and Pharmacy <br />
University of Sofia <br />
1126 Sofia, Bulgaria <br />
tel: +359 2 8161 433 </font><br />
website: <a
href="http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov">
http://computationalcatalysis.eu</a></div>
<div align="left">===============================</div>
<div> </div>
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"> -----Original
Message-----<br />
From: Samuel Lamphier <samue...@gmail.com><br />
To: cp2k <...@googlegroups.com><br />
Date: Wed, 21 Mar 2012 10:12:54 -0700 (PDT)<br />
Subject: [CP2K:3754] Atoms are not relaxing, but successful optimization<br
/>
<br />
<div style="font-family: monospace, courier new, courier">Hello all, I am
modeling cerium oxide nano particles. I have prepared<br />
input file with high cutoffs, however, I have had good luck with<br />
optimizations. Then I discovered a problem, my atoms are not relaxing,<br />
is there something I am doing incorrectly?<br />
<br />
&GLOBAL<br />
PRINT_LEVEL LOW<br />
PROJECT_NAME cell_d<br />
RUN_TYPE CELL_OPT<br />
FLUSH_SHOULD_FLUSH T<br />
&END GLOBAL<br />
&MOTION<br />
&GEO_OPT<br />
TYPE MINIMIZATION<br />
OPTIMIZER BFGS<br />
MAX_ITER
5000<br />
MAX_DR 2.9999999999999997E-05<br />
MAX_FORCE 5.0000000000000003E-06<br />
RMS_DR 1.4999999999999999E-05<br />
RMS_FORCE 5.0000000000000001E-06<br />
STEP_START_VAL
1<br />
&PRINT<br />
&PROGRAM_RUN_INFO<br />
&END PROGRAM_RUN_INFO<br />
&END PRINT<br />
&END GEO_OPT<br />
&CELL_OPT<br />
OPTIMIZER CG<br />
MAX_ITER
3000<br />
MAX_DR 3.0000000000000001E-05<br />
MAX_FORCE 5.0000000000000000E-06<br />
RMS_DR 1.5000000000000000E-05<br />
RMS_FORCE 2.9999999999999997E-06<br />
STEP_START_VAL
1<br />
TYPE GEO_OPT<br />
PRESSURE_TOLERANCE
1.0000000000000000E-01<br />
&CG<br />
MAX_STEEP_STEPS
0<br />
RESTART_LIMIT
9.4999999999999996E-01<br />
&LINE_SEARCH<br />
TYPE 2PNT<br />
&END LINE_SEARCH<br />
&END CG<br />
&END CELL_OPT<br />
&END MOTION<br />
&FORCE_EVAL<br />
METHOD QS<br />
STRESS_TENSOR ANALYTICAL<br />
&DFT<br />
CHARGE
0<br />
PLUS_U_METHOD MULLIKEN<br />
&SCF<br />
MAX_SCF
1000<br />
EPS_SCF 9.9999999999999995E-08<br />
SCF_GUESS ATOMIC<br />
&OT T<br />
MINIMIZER DIIS<br />
PRECONDITIONER FULL_ALL<br />
ENERGY_GAP
1.0000000000000000E-03<br />
&END OT<br />
&OUTER_SCF T<br />
EPS_SCF
9.9999999999999995E-08<br />
&END OUTER_SCF<br />
&END SCF<br />
&QS<br />
EPS_DEFAULT
9.9999999999999998E-13<br />
&END QS<br />
&MGRID<br />
CUTOFF 3.0000000000000000E+02<br />
&END MGRID<br />
&XC<br />
DENSITY_CUTOFF
1.0000000000000000E-10<br />
GRADIENT_CUTOFF
1.0000000000000000E-10<br />
TAU_CUTOFF
1.0000000000000000E-10<br />
&XC_GRID<br />
XC_SMOOTH_RHO NONE<br />
XC_DERIV SPLINE2_SMOOTH<br />
&END XC_GRID<br />
&XC_FUNCTIONAL NO_SHORTCUT<br />
&PADE T<br />
&END PADE<br />
&END XC_FUNCTIONAL<br />
&END XC<br />
&PRINT<br />
&MO_CUBES SILENT<br />
STRIDE
1 1
1<br />
NLUMO
0<br />
NHOMO
1<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END MO_CUBES<br />
&E_DENSITY_CUBE SILENT<br />
STRIDE
1 1
1<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END E_DENSITY_CUBE<br />
&TOT_DENSITY_CUBE SILENT<br />
STRIDE
1 1
1<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END TOT_DENSITY_CUBE<br />
&PDOS SILENT<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END PDOS<br />
&MULLIKEN<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END MULLIKEN<br />
&LOWDIN<br />
&EACH<br />
GEO_OPT
1<br />
&END EACH<br />
&END LOWDIN<br />
&DFT_CONTROL_PARAMETERS<br />
&END DFT_CONTROL_PARAMETERS<br />
&PLUS_U<br />
&END PLUS_U<br />
&END PRINT<br />
&END DFT<br />
&SUBSYS<br />
&CELL<br />
A 16.23402000 0.000000000 0.0000000000<br />
B 0.000000000 16.23402000 0.0000000000<br />
C 0.000000000 0.000000000 16.234020000<br />
PERIODIC XYZ<br />
&END CELL<br />
&COORD<br />
Ce 0.00000 14.88119
14.88119<br />
Ce 0.00000 14.88119
9.46985<br />
Ce 0.00000 14.88119
4.05851<br />
Ce 0.00000 9.46985
14.88119<br />
Ce 0.00000 9.46985
9.46985<br />
Ce 0.00000 9.46985
4.05851<br />
Ce 0.00000 4.05851
14.88119<br />
Ce 0.00000 4.05851
9.46985<br />
Ce 0.00000 4.05851
4.05851<br />
Ce 5.41134 14.88119
14.88119<br />
Ce 5.41134 14.88119
9.46985<br />
Ce 5.41134 14.88119
4.05851<br />
Ce 5.41134 9.46985
14.88119<br />
Ce 5.41134 9.46985
9.46985<br />
Ce 5.41134 9.46985
4.05851<br />
Ce 5.41134 4.05851
14.88119<br />
Ce 5.41134 4.05851
9.46985<br />
Ce 5.41134 4.05851
4.05851<br />
Ce 10.82268 14.88119
14.88119<br />
Ce 10.82268 14.88119
9.46985<br />
Ce 10.82268 14.88119
4.05851<br />
Ce 10.82268 9.46985
14.88119<br />
Ce 10.82268 9.46985
9.46985<br />
Ce 10.82268 9.46985
4.05851<br />
Ce 10.82268 4.05851
14.88119<br />
Ce 10.82268 4.05851
9.46985<br />
Ce 10.82268 4.05851
4.05851<br />
Ce 0.00000 12.17552
12.17552<br />
Ce 0.00000 12.17552
6.76418<br />
Ce 0.00000 12.17552
1.35284<br />
Ce 0.00000 6.76418
12.17552<br />
Ce 0.00000 6.76418
6.76418<br />
Ce 0.00000 6.76418
1.35284<br />
Ce 0.00000 1.35284
12.17552<br />
Ce 0.00000 1.35284
6.76418<br />
Ce 0.00000 1.35284
1.35284<br />
Ce 5.41134 12.17552
12.17552<br />
Ce 5.41134 12.17552
6.76418<br />
Ce 5.41134 12.17552
1.35284<br />
Ce 5.41134 6.76418
12.17552<br />
Ce 5.41134 6.76418
6.76418<br />
Ce 5.41134 6.76418
1.35284<br />
Ce 5.41134 1.35284
12.17552<br />
Ce 5.41134 1.35284
6.76418<br />
Ce 5.41134 1.35284
1.35284<br />
Ce 10.82268 12.17552
12.17552<br />
Ce 10.82268 12.17552
6.76418<br />
Ce 10.82268 12.17552
1.35284<br />
Ce 10.82268 6.76418
12.17552<br />
Ce 10.82268 6.76418
6.76418<br />
Ce 10.82268 6.76418
1.35284<br />
Ce 10.82268 1.35284
12.17552<br />
Ce 10.82268 1.35284
6.76418<br />
Ce 10.82268 1.35284
1.35284<br />
Ce 2.70567 12.17552
14.88119<br />
Ce 2.70567 12.17552
9.46985<br />
Ce 2.70567 12.17552
4.05851<br />
Ce 2.70567 6.76418
14.88119<br />
Ce 2.70567 6.76418
9.46985<br />
Ce 2.70567 6.76418
4.05851<br />
Ce 2.70567 1.35284
14.88119<br />
Ce 2.70567 1.35284
9.46985<br />
Ce 2.70567 1.35284
4.05851<br />
Ce 8.11701 12.17552
14.88119<br />
Ce 8.11701 12.17552
9.46985<br />
Ce 8.11701 12.17552
4.05851<br />
Ce 8.11701 6.76418
14.88119<br />
Ce 8.11701 6.76418
9.46985<br />
Ce 8.11701 6.76418
4.05851<br />
Ce 8.11701 1.35284
14.88119<br />
Ce 8.11701 1.35284
9.46985<br />
Ce 8.11701 1.35284
4.05851<br />
Ce 13.52835 12.17552
14.88119<br />
Ce 13.52835 12.17552
9.46985<br />
Ce 13.52835 12.17552
4.05851<br />
Ce 13.52835 6.76418
14.88119<br />
Ce 13.52835 6.76418
9.46985<br />
Ce 13.52835 6.76418
4.05851<br />
Ce 13.52835 1.35284
14.88119<br />
Ce 13.52835 1.35284
9.46985<br />
Ce 13.52835 1.35284
4.05851<br />
Ce 2.70567 14.88119
12.17552<br />
Ce 2.70567 14.88119
6.76418<br />
Ce 2.70567 14.88119
1.35284<br />
Ce 2.70567 9.46985
12.17552<br />
Ce 2.70567 9.46985
6.76418<br />
Ce 2.70567 9.46985
1.35284<br />
Ce 2.70567 4.05851
12.17552<br />
Ce 2.70567 4.05851
6.76418<br />
Ce 2.70567 4.05851
1.35284<br />
Ce 8.11701 14.88119
12.17552<br />
Ce 8.11701 14.88119
6.76418<br />
Ce 8.11701 14.88119
1.35284<br />
Ce 8.11701 9.46985
12.17552<br />
Ce 8.11701 9.46985
6.76418<br />
Ce 8.11701 9.46985
1.35284<br />
Ce 8.11701 4.05851
12.17552<br />
Ce 8.11701 4.05851
6.76418<br />
Ce 8.11701 4.05851
1.35284<br />
Ce 13.52835 14.88119
12.17552<br />
Ce 13.52835 14.88119
6.76418<br />
Ce 13.52835 14.88119
1.35284<br />
Ce 13.52835 9.46985
12.17552<br />
Ce 13.52835 9.46985
6.76418<br />
Ce 13.52835 9.46985
1.35284<br />
Ce 13.52835 4.05851
12.17552<br />
Ce 13.52835 4.05851
6.76418<br />
Ce 13.52835 4.05851
1.35284<br />
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13.52836<br />
O 1.35284 13.52836
8.11702<br />
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2.70567<br />
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13.52836<br />
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O 1.35284 2.70567
8.11702<br />
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2.70567<br />
O 6.76417 13.52836
13.52836<br />
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2.70567<br />
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O 6.76417 8.11702
8.11702<br />
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2.70567<br />
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13.52836<br />
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13.52836<br />
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O 4.05851 8.11702
13.52836<br />
O 4.05851 8.11702
8.11702<br />
O 4.05851 8.11702
2.70567<br />
O 4.05851 2.70567
13.52836<br />
O 4.05851 2.70567
8.11702<br />
O 4.05851 2.70567
2.70567<br />
O 9.46984 13.52836
13.52836<br />
O 9.46984 13.52836
8.11702<br />
O 9.46984 13.52836
2.70567<br />
O 9.46984 8.11702
13.52836<br />
O 9.46984 8.11702
8.11702<br />
O 9.46984 8.11702
2.70567<br />
O 9.46984 2.70567
13.52836<br />
O 9.46984 2.70567
8.11702<br />
O 9.46984 2.70567
2.70567<br />
O 14.88119 13.52836
13.52836<br />
O 14.88119 13.52836
8.11702<br />
O 14.88119 13.52836
2.70567<br />
O 14.88119 8.11702
13.52836<br />
O 14.88119 8.11702
8.11702<br />
O 14.88119 8.11702
2.70567<br />
O 14.88119 2.70567
13.52836<br />
O 14.88119 2.70567
8.11702<br />
O 14.88119 2.70567
2.70567<br />
&END COORD<br />
&KIND Ce<br />
BASIS_SET DZVP-GTH-PADE<br />
POTENTIAL GTH-PADE-q12<br />
&DFT_PLUS_U<br />
L 3<br />
U_MINUS_J [eV] 5<br />
&END DFT_PLUS_U<br />
&END KIND<br />
&KIND O<br />
BASIS_SET DZVP-GTH-PADE<br />
POTENTIAL GTH-PADE-q6<br />
&END KIND<br />
&END SUBSYS<br />
&END FORCE_EVAL<br />
<br />
The output cell_d-pos-1.xyz is the same as the initial starting<br />
coordinates<br />
<br />
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</div>
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