mirror of
https://github.com/cp2k/cp2k.git
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228 lines
4.5 KiB
Text
228 lines
4.5 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT interface
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RUN_TYPE MD
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WALLTIME 17000000
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NVT
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STEPS 1
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TEMPERATURE 300.0
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TIMESTEP 0.5
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&PRINT
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&ENERGY
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&END ENERGY
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&END PRINT
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&THERMOSTAT
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&NOSE
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LENGTH 3
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MTS 2
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TIMECON 2000
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YOSHIDA 3
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&END NOSE
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&END THERMOSTAT
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&END MD
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&PRINT
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&FORCES OFF
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&END FORCES
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&RESTART
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&EACH
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MD 1000
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&END EACH
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&END RESTART
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&RESTART_HISTORY OFF
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&END RESTART_HISTORY
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&TRAJECTORY
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&EACH
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MD 200
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&END EACH
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&END TRAJECTORY
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&VELOCITIES OFF
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&END VELOCITIES
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&END PRINT
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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PARMTYPE CHM
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PARM_FILE_NAME ../sample_pot/acn.pot
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&BOND
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ATOMS HC CT
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K 0.3296890432 -0.5218235500 0.4290887413
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KIND QUARTIC
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R0 2.0715
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&END BOND
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&CHARGE
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ATOM YC
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CHARGE 0.48
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&END CHARGE
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&CHARGE
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ATOM I1
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CHARGE -1.0
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&END CHARGE
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&CHARGE
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ATOM CT
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CHARGE -0.48
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&END CHARGE
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&CHARGE
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ATOM YN
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CHARGE -0.531
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&END CHARGE
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&CHARGE
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ATOM HC
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CHARGE 0.177
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&END CHARGE
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&CHARGE
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ATOM TI
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CHARGE 2.0824117312
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&END CHARGE
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&CHARGE
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ATOM O
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CHARGE -1.04121
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS HC O
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EPSILON 3.0923
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RCUT 15.00
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SIGMA 2.9048921595
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HC TI
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EPSILON 1.03869
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RCUT 15.00
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SIGMA 2.6129375740
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS YC O
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EPSILON 1.20623
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RCUT 15.00
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SIGMA 4.4230034810
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS YC TI
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EPSILON 2.97184
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RCUT 15.00
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SIGMA 2.6734175168
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS YN O
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EPSILON 1.47088
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RCUT 15.00
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SIGMA 4.3028848872
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS YN TI
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EPSILON 0.352899
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RCUT 15.00
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SIGMA 4.1319025644
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CT O
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EPSILON 2.93582
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RCUT 15.00
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SIGMA 1.6818063234
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CT TI
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EPSILON 3.65529
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RCUT 15.00
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SIGMA 4.1347358579
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS I1 O
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EPSILON 0.0000000
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RCUT 1.00
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SIGMA 3.000000000000
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS I1 TI
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EPSILON 0.0000000
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RCUT 1.00
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SIGMA 3.000000000000
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&END LENNARD-JONES
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&WILLIAMS
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A 196786806.1720000034
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ATOMS Ti O
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B 5.154639175257731959
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C 146103.0407276
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RCUT 10.0
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&END WILLIAMS
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&WILLIAMS
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A 137236296.486
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ATOMS O O
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B 4.273504273504273504
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C 350688.130326
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RCUT 10.0
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&END WILLIAMS
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&WILLIAMS
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A 361134323.34
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ATOMS Ti Ti
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B 6.493506493506493506
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C 60923.637672
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RCUT 10.0
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&END WILLIAMS
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&END NONBONDED
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&SPLINE
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EMAX_SPLINE 1000
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&END SPLINE
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&END FORCEFIELD
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&POISSON
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&EWALD
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ALPHA .35
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EWALD_TYPE spme
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GMAX 24 24 40
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&END EWALD
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&END POISSON
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&PRINT
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&FF_INFO
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&END FF_INFO
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&END PRINT
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&END MM
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&SUBSYS
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&CELL
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ABC 22.692 20.4539964 40.16
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&END CELL
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&COORD
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Ti 0. 0. -7.583 1
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O -8.036432E-8 1.8385214 -6.85123 4
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YC -11.04517 -10.02431 6.408567 ACN
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CT -10.00833 -9.098343 7.020560 ACN
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YN -11.96169 -10.54267 5.954522 ACN
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HC -9.136765 -9.758293 7.252505 ACN
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HC -9.790688 -8.318348 6.329801 ACN
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HC -10.40202 -8.723755 7.938682 ACN
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&END COORD
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&KIND TI
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ELEMENT Ti
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&END KIND
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&KIND I1
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ELEMENT I
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MASS 4.0
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&END KIND
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&KIND YC
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ELEMENT C
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&END KIND
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&KIND YN
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ELEMENT N
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&END KIND
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&KIND HC
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ELEMENT H
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&END KIND
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&KIND CT
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ELEMENT C
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&END KIND
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&TOPOLOGY
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CONNECTIVITY GENERATE
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! check the charges of Ti
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&DUMP_PSF
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&END DUMP_PSF
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! CONNECTIVITY PSF
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! CONN_FILE topology.psf
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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