Constraints with GEO_OPT do not work (FIST calculation)
Gabriele Tocci
gabri... at gmail.com
Wed Jun 29 09:52:41 UTC 2011
Dear CP2K masters,
I am trying to run some slab calculation of the ZnO(10-10) surface
using FIST. I would like to fix the 2 bottom layers.
I have specified the constraints both with the list of atoms (the
first 36 atoms) and with the molecule name (ZnOf in my input file).
However it looks like all the surface slab is relaxing. I have seen
already in other posts that it is possible to constrain atoms with
GEO_OPT runs, but for some reason I cannot make it work. Can you
please have a look and let me know what I am doing wrong? Thanks.
Below there is my input file:
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&SHELL Zn
CORE_CHARGE -0.1
SHELL_CHARGE 2.1
# MASS_FRACTION 0.1 #Default is it correct?
SPRING [eV*angstrom^-2] 5.77
# K4 [eV*angstrom^-4] 0 #31506.80834
MAX_DISTANCE 0.5
&END SHELL
&SHELL O
CORE_CHARGE 0.3
SHELL_CHARGE -2.3
MASS_FRACTION 0.1 !what found for oxygen
SPRING [eV*angstrom^-2] 6.3 #15.52 #80.21
# K4 [eV*angstrom^-4] 31506.80834
MAX_DISTANCE 0.5 #Try with this setting
&END SHELL
&NONBONDED
&WILLIAMS
ATOMS Zn O
A [eV] 529.70 #499.6 #529.70 #700.30
B [angstrom^-1] 2.792516 # 2.781641168 #2.792516 #
C [eV*angstrom^6] 0.0
&END WILLIAMS
&WILLIAMS
ATOMS O O
A [eV] 9547.96 #22764.3
B [angstrom^-1] 4.562876 #6.711409 #4.562876 # 6.
C [eV*angstrom^6] 32.0 # 27.88 #32.0 #33.476469
&END WILLIAMS
&WILLIAMS
ATOMS Zn Zn
A [eV] 0
B [angstrom^-1] 0
C [eV*angstrom^6] 0
&END WILLIAMS
&END NONBONDED
&SPLINE
EMAX_SPLINE [hartree] 1.0E3
EPS_SPLINE [hartree] 1.0E-6
R0_NB [angstrom] 0.3
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 10 16 60
EWALD_ACCURACY 1.00000000E-06
O_SPLINE 6
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
CONNECTIVITY user
PARA_RES off
&END TOPOLOGY
&PRINT
&TOPOLOGY_INFO
GENERATE_INFO
&END
&END
&CELL
ABC 9.903 15.795285 59.612
ALPHA_BETA_GAMMA 90 120 90
&END CELL
&COORD
Zn 0.000000 0.000000 0.000000 ZnOf 1
Zn 1.650500 2.632548 0.952917 ZnOf 1
O 0.000000 2.010740 0.000000 ZnOf 1
O 1.650500 4.643287 0.952917 ZnOf 1
Zn 3.301000 0.000000 0.000000 ZnOf 2
Zn 4.951500 2.632548 0.952917 ZnOf 2
O 3.301000 2.010740 0.000000 ZnOf 2
O 4.951500 4.643287 0.952917 ZnOf 2
Zn 6.602000 0.000000 0.000000 ZnOf 3
Zn 8.252500 2.632548 0.952917 ZnOf 3
O 6.602000 2.010740 0.000000 ZnOf 3
O 8.252500 4.643287 0.952917 ZnOf 3
Zn 0.000000 5.265095 0.000000 ZnOf 4
Zn 1.650500 7.897643 0.952917 ZnOf 4
O 0.000000 7.275835 0.000000 ZnOf 4
O 1.650500 9.908382 0.952917 ZnOf 4
Zn 3.301000 5.265095 0.000000 ZnOf 5
Zn 4.951500 7.897643 0.952917 ZnOf 5
O 3.301000 7.275835 0.000000 ZnOf 5
O 4.951500 9.908382 0.952917 ZnOf 5
Zn 6.602000 5.265095 0.000000 ZnOf 6
Zn 8.252500 7.897643 0.952917 ZnOf 6
O 6.602000 7.275835 0.000000 ZnOf 6
O 8.252500 9.908382 0.952917 ZnOf 6
Zn 0.000000 10.530190 0.000000 ZnOf 7
Zn 1.650500 13.162738 0.952917 ZnOf 7
O 0.000000 12.540930 0.000000 ZnOf 7
O 1.650500 15.173477 0.952917 ZnOf 7
Zn 3.301000 10.530190 0.000000 ZnOf 8
Zn 4.951500 13.162738 0.952917 ZnOf 8
O 3.301000 12.540930 0.000000 ZnOf 8
O 4.951500 15.173477 0.952917 ZnOf 8
Zn 6.602000 10.530190 0.000000 ZnOf 9
Zn 8.252500 13.162738 0.952917 ZnOf 9
O 6.602000 12.540930 0.000000 ZnOf 9
O 8.252500 15.173477 0.952917 ZnOf 9
Zn -1.650500 0.000000 2.858750 ZnO 10
Zn 0.000000 2.632548 3.811666 ZnO 10
O -1.650500 2.010740 2.858750 ZnO 10
O 0.000000 4.643287 3.811666 ZnO 10
Zn 1.650500 0.000000 2.858750 ZnO 11
Zn 3.301000 2.632548 3.811666 ZnO 11
O 1.650500 2.010740 2.858750 ZnO 11
O 3.301000 4.643287 3.811666 ZnO 11
Zn 4.951500 0.000000 2.858750 ZnO 12
Zn 6.602000 2.632548 3.811666 ZnO 12
O 4.951500 2.010740 2.858750 ZnO 12
O 6.602000 4.643287 3.811666 ZnO 12
Zn -1.650500 5.265095 2.858750 ZnO 13
Zn 0.000000 7.897643 3.811666 ZnO 13
O -1.650500 7.275835 2.858750 ZnO 13
O 0.000000 9.908382 3.811666 ZnO 13
Zn 1.650500 5.265095 2.858750 ZnO 14
Zn 3.301000 7.897643 3.811666 ZnO 14
O 1.650500 7.275835 2.858750 ZnO 14
O 3.301000 9.908382 3.811666 ZnO 14
Zn 4.951500 5.265095 2.858750 ZnO 15
Zn 6.602000 7.897643 3.811666 ZnO 15
O 4.951500 7.275835 2.858750 ZnO 15
O 6.602000 9.908382 3.811666 ZnO 15
Zn -1.650500 10.530190 2.858750 ZnO 16
Zn 0.000000 13.162738 3.811666 ZnO 16
O -1.650500 12.540930 2.858750 ZnO 16
O 0.000000 15.173477 3.811666 ZnO 16
Zn 1.650500 10.530190 2.858750 ZnO 17
Zn 3.301000 13.162738 3.811666 ZnO 17
O 1.650500 12.540930 2.858750 ZnO 17
O 3.301000 15.173477 3.811666 ZnO 17
Zn 4.951500 10.530190 2.858750 ZnO 18
Zn 6.602000 13.162738 3.811666 ZnO 18
O 4.951500 12.540930 2.858750 ZnO 18
O 6.602000 15.173477 3.811666 ZnO 18
Zn -3.301000 0.000000 5.717500 ZnO 19
Zn -1.650500 2.632548 6.670416 ZnO 19
O -3.301000 2.010740 5.717500 ZnO 19
O -1.650500 4.643287 6.670416 ZnO 19
Zn 0.000000 0.000000 5.717500 ZnO 20
Zn 1.650500 2.632548 6.670416 ZnO 20
O 0.000000 2.010740 5.717500 ZnO 20
O 1.650500 4.643287 6.670416 ZnO 20
Zn 3.301000 0.000000 5.717500 ZnO 21
Zn 4.951500 2.632548 6.670416 ZnO 21
O 3.301000 2.010740 5.717500 ZnO 21
O 4.951500 4.643287 6.670416 ZnO 21
Zn -3.301000 5.265095 5.717500 ZnO 22
Zn -1.650500 7.897643 6.670416 ZnO 22
O -3.301000 7.275835 5.717500 ZnO 22
O -1.650500 9.908382 6.670416 ZnO 22
Zn 0.000000 5.265095 5.717500 ZnO 23
Zn 1.650500 7.897643 6.670416 ZnO 23
O 0.000000 7.275835 5.717500 ZnO 23
O 1.650500 9.908382 6.670416 ZnO 23
Zn 3.301000 5.265095 5.717500 ZnO 24
Zn 4.951500 7.897643 6.670416 ZnO 24
O 3.301000 7.275835 5.717500 ZnO 24
O 4.951500 9.908382 6.670416 ZnO 24
Zn -3.301000 10.530190 5.717500 ZnO 25
Zn -1.650500 13.162738 6.670416 ZnO 25
O -3.301000 12.540930 5.717500 ZnO 25
O -1.650500 15.173477 6.670416 ZnO 25
Zn 0.000000 10.530190 5.717500 ZnO 26
Zn 1.650500 13.162738 6.670416 ZnO 26
O 0.000000 12.540930 5.717500 ZnO 26
O 1.650500 15.173477 6.670416 ZnO 26
Zn 3.301000 10.530190 5.717500 ZnO 27
Zn 4.951500 13.162738 6.670416 ZnO 27
O 3.301000 12.540930 5.717500 ZnO 27
O 4.951500 15.173477 6.670416 ZnO 27
Zn -4.951500 0.000000 8.576250 ZnO 28
Zn -3.301000 2.632548 9.529166 ZnO 28
O -4.951500 2.010740 8.576250 ZnO 28
O -3.301000 4.643287 9.529166 ZnO 28
Zn -1.650500 0.000000 8.576250 ZnO 29
Zn 0.000000 2.632548 9.529166 ZnO 29
O -1.650500 2.010740 8.576250 ZnO 29
O 0.000000 4.643287 9.529166 ZnO 29
Zn 1.650500 0.000000 8.576250 ZnO 30
Zn 3.301000 2.632548 9.529166 ZnO 30
O 1.650500 2.010740 8.576250 ZnO 30
O 3.301000 4.643287 9.529166 ZnO 30
Zn -4.951500 5.265095 8.576250 ZnO 31
Zn -3.301000 7.897643 9.529166 ZnO 31
O -4.951500 7.275835 8.576250 ZnO 31
O -3.301000 9.908382 9.529166 ZnO 31
Zn -1.650500 5.265095 8.576250 ZnO 32
Zn 0.000000 7.897643 9.529166 ZnO 32
O -1.650500 7.275835 8.576250 ZnO 32
O 0.000000 9.908382 9.529166 ZnO 32
Zn 1.650500 5.265095 8.576250 ZnO 33
Zn 3.301000 7.897643 9.529166 ZnO 33
O 1.650500 7.275835 8.576250 ZnO 33
O 3.301000 9.908382 9.529166 ZnO 33
Zn -4.951500 10.530190 8.576250 ZnO 34
Zn -3.301000 13.162738 9.529166 ZnO 34
O -4.951500 12.540930 8.576250 ZnO 34
O -3.301000 15.173477 9.529166 ZnO 34
Zn -1.650500 10.530190 8.576250 ZnO 35
Zn 0.000000 13.162738 9.529166 ZnO 35
O -1.650500 12.540930 8.576250 ZnO 35
O 0.000000 15.173477 9.529166 ZnO 35
Zn 1.650500 10.530190 8.576250 ZnO 36
Zn 3.301000 13.162738 9.529166 ZnO 36
O 1.650500 12.540930 8.576250 ZnO 36
O 3.301000 15.173477 9.529166 ZnO 36
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT ZnO_try_mine_new
RUN_TYPE GEO_OPT #MD
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
# LIST 1..36
MOLNAME ZnOf
COMPONENTS_TO_FIX XYZ
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 1000
&END GEO_OPT
&END MOTION
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