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https://github.com/cp2k/cp2k.git
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97 lines
2 KiB
Text
97 lines
2 KiB
Text
&GLOBAL
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PROJECT 2d_pot
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RUN_TYPE geo_opt
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&END GLOBAL
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&MOTION
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&GEO_OPT
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MAX_ITER 40
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OPTIMIZER CG
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TYPE TRANSITION_STATE
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&CG
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# MAX_STEEP_STEPS 20
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MAX_STEEP_STEPS 0
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&LINE_SEARCH
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TYPE 2PNT
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&END LINE_SEARCH
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&END CG
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&TRANSITION_STATE
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METHOD DIMER
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&DIMER
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ANGLE_TOLERANCE [deg] 0.1
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DR [bohr] 0.0001
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INTERPOLATE_GRADIENT
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&DIMER_VECTOR
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0.1 0.9 0.0
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&END DIMER_VECTOR
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&ROT_OPT
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MAX_ITER 100
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OPTIMIZER CG
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&CG
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# MAX_STEEP_STEPS 100
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MAX_STEEP_STEPS 0
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&LINE_SEARCH
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TYPE 2PNT
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&END LINE_SEARCH
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&END CG
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&END ROT_OPT
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&END DIMER
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&END TRANSITION_STATE
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&END GEO_OPT
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&EXTERNAL_POTENTIAL
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# FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-1)**2)/5.0))
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# FUNCTION exp(-((X-1)**2+(Y-1)**2))
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# FUNCTION 1./((X-1)**2+(Y-1)**2+10.)
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# FUNCTION -((X-1)**2+5.0*(Y-1)**2)
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DX 1.0E-6
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ERROR_LIMIT 1.0E-12
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# FUNCTION 0.05*cos(sqrt(X**2+Y**2))
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# FUNCTION -0.5*0.05*(X**2+2.0*Y**2)
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FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-3)**2)/5.0))
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&END EXTERNAL_POTENTIAL
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&MM
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&FORCEFIELD
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&CHARGE
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ATOM Ar
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CHARGE 0.0
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS Ar Ar
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EPSILON 0.0
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RCUT [angstrom] 10.0
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SIGMA [angstrom] 1.0
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&END LENNARD-JONES
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&END NONBONDED
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&SPLINE
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EMAX_SPLINE 10.0
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R0_NB 0.3
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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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EWALD_TYPE none
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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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# SPLINE_DATA
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# &END
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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 [bohr] 25.0 25.0 25.0
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&END CELL
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&COORD
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UNIT bohr
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Ar 1.0 1.0 0.0
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&END COORD
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&TOPOLOGY
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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