1#CPQA INCLUDE dimer.xyz 2#CPQA INCLUDE topology_atoms.psf 3!!cp2k!! 4!! inp file by Alin M Elena 5!! alinm.elena@gmail.com 6!! http://alin.elenaworld.net 7#global section sets what kind of calculations you want to do an general 8! settings 9@set pfreq 100 ! the frequency for printing .cube properties and restart files 10@set name dimer 11@set period T 12@set method GPW ! use GAPW/ GPW for dft 13@set zk 10.0 ! coupling constant for collective variables and atoms 14@set zmass 100.0 ! mass for collective variables 15@set zgamma 0.001 ! friction coefficient for lagrange equations for cvs 16@set Tz 3000.0 ! temperature 17@set Nz 1 ! number of steps to integrate z 18@set dtz 0.5 ! time step to integrate the z 19@set dt 1.0 ! time steps to integrate atoms 20@set N 1 ! the length of the mini-trajectory 21@set M 2 ! number of cycles/steps for the HMC part 22@set Temp 25 ! physical system temperature 23 24&Global 25 Project ${name} 26! Run_type ENERGY_Force 27 Run_type TAMC 28! Run_type MD 29! Run_type GEOMETRY_OPTIMIZATION 30 Print_Level low 31 Echo_input yes 32 Preferred_FFT_library FFTSG 33 &Print 34 filename=./${name} 35 &end print 36 walltime 3600 37&End Global 38#defines how forces are evaluated 39&Force_eval 40 Method QS ! what is the method used for computing the energy 41 Stress_tensor analytical 42 &DFT ! dft settings 43 Charge 0 44 BASIS_SET_FILE_NAME BASIS_SET 45 POTENTIAL_FILE_NAME POTENTIAL 46 &QS 47 Eps_default 1.0e-12 48 Extrapolation ASPC 49 Extrapolation_order 3 50 Method ${method} 51 52 &DFTB 53 Self_consistent T 54 Dispersion T 55 Orthogonal_basis F 56 DO_EWALD T 57 &Parameter 58 Param_file_path params_scc 59 Param_file_name scc_parameter 60 UFF_force_field uff_table 61 &End Parameter 62 &End DFTB 63 64 &End QS 65 66 &XC ! exchange and correlation functionals 67 &XC_Functional HCTH120 68 &HCTH T 69 Parameter_set 120 70 &End HCTH 71 &End XC_Functional 72 &End XC 73 74 &SCF ! the scf settings... 75 Max_SCF 20 76 Eps_SCF 1.e-1 77 SCF_Guess Atomic 78 &OT T ! orbital transformation settings 79 Preconditioner Full_single_inverse 80 Minimizer CG 81 &End OT 82 &Outer_SCF On 83 Eps_scf 1.0E-1 84 Max_scf 5 85 &End Outer_SCF 86 &Print 87 &Restart 88 &Each 89 QS_SCF 0 90 GEO_OPT 1 91 MD ${pfreq} 92 &End Each 93 Add_last Numeric 94 &End restart 95 &End Print 96 &Mixing 97 Method Pulay_Mixing 98 Pulay_alpha 0.3 99 Pulay_beta 0.5 100 NMixing 1 101 NBuffer 5 102 &end Mixing 103 &End SCF 104 &Mgrid 105 Cutoff 50 106 &end mgrid 107 &Poisson 108 Periodic None 109 Poisson_Solver MT 110 &MT 111 &end MT 112 &end poisson 113 &Localize True 114 Eps_localization 1.0e-4 115 Eps_occupation 1.0e-6 116 Min_or_Max SpreadMin 117 Restart false 118 States Occupied 119 Use_History true 120 &Print 121 &Wannier_Centers 122 Format xyz 123 Ions+Centers true 124 &each 125 MD 1 126 &end each 127 Add_last numeric 128 &end Wannier_Centers 129 &Total_dipole On 130 Periodic ${period} 131 Reference zero 132 reference_point 0.0 0.0 0.0 133 &each 134 MD 10 135 &end each 136 Add_last numeric 137 &end total_dipole 138 &molecular_dipoles Off 139 Periodic ${period} 140 Reference zero 141 reference_point 0.0 0.0 0.0 142 &each 143 MD 10 144 &end each 145 Add_last numeric 146 &end molecular_dipoles 147 &wannier_states on 148 &each 149 MD 1 150 &end each 151 add_last numeric 152 &end wannier_states 153 &molecular_states off 154 &each 155 MD 10 156 &end each 157 add_last numeric 158 &end molecular_states 159 &end 160 &end Localize 161 &Print 162 &MO_Cubes Medium 163 &each 164 MD 1 165 &end Each 166 Add_last Numeric 167 &end MO_Cubes 168 &E_Density_Cube Medium 169 &each 170 MD ${pfreq} 171 &end Each 172 Add_last Numeric 173 &end E_Density_Cube 174 &Tot_density_cube Medium 175 &each 176 MD ${pfreq} 177 &end Each 178 Add_last Numeric 179 &end tot_density_cube 180 &V_Hartree_Cube Medium 181 &each 182 MD ${pfreq} 183 &end Each 184 Add_last Numeric 185 &end V_Hartree_Cube 186 &EFIELD_Cube Medium 187 &each 188 MD ${pfreq} 189 &end Each 190 Add_last Numeric 191 &end EFIELD_Cube 192 &end Print 193 &End DFT 194 &Subsys 195 &cell 196 ABC [angstrom] 6.0 6.0 6.0 197 alpha_beta_gamma 90.0 90.0 90.0 198 Periodic xyz 199 &end cell 200 &topology 201 coord_file_format xyz 202 coord_file_name dimer.xyz 203 ¢er_coordinates off 204 &end center_coordinates 205 &MOL_SET 206 &MOLECULE 207 NMOL 1 208 CONN_FILE_NAME topology_atoms.psf 209 &END Molecule 210 &END MOL_SET 211 CONNECTIVITY MOL_SET 212 &end topology 213 214 &kind O 215 Basis_set DZVP-GTH-PADE 216 Potential GTH-HCTH120-q6 217 &end kind 218 &kind H 219 Basis_set DZVP-GTH-PADE 220 Potential GTH-HCTH120-q1 221 &end kind 222 &colvar 223 &HBP 224 NPOINTS 1 225 ATOMS 4 5 1 226 &end HBP 227 &end colvar 228 &end subsys 229&End Force_eval 230&Motion 231 &Geo_Opt 232 Max_Iter 1000 233 Max_Force 4.5e-4 234 Max_Dr 3.0e-3 235 Optimizer LBFGS 236 &end Geo_Opt 237 &MD 238 Timestep ${dt} 239 Time_Start_Val 0.0 240 Steps ${N} 241 Ensemble NVE 242 Temperature ${Temp} 243 &Thermostat 244 &Nose 245 length 3 246 yoshida 3 247 Timecon 1000.0 248 MTS 2 249 &end Nose 250 &End Thermostat 251 &End MD 252 &MC 253 Ensemble Traditional 254 Nstep ${M} 255 Iprint 1 256 RANDOMTOSKIP 0 257 &End MC 258 &Free_Energy Metadyn 259 &Metadyn 260 Lagrange true 261 Langevin true 262 Temperature ${Tz} 263 Temp_Tol 2000.0 264 TAMCSteps ${Nz} 265 Timestep ${dtz} 266 &Metavar 267 Lambda ${zk} 268 Mass ${zmass} 269 Gamma ${zgamma} 270 Scale 1.0 271 Colvar 1 272 &end metavar 273 &EXT_LAGRANGE_SS0 274 0.44025202 275 &END EXT_LAGRANGE_SS0 276 &Print 277 &Colvar 278 &Each 279 MD 1 280 &End each 281 &end colvar 282 &End print 283 &End Metadyn 284 &End Free_energy 285 &print 286 &Trajectory 287 filename trajectory.xyz 288 format xyz 289 &Each 290 MD 10 291 &end each 292 &end trajectory 293 &Velocities 294 filename velocity.xyz 295 format xyz 296 &Each 297 MD 10 298 &End each 299 &end velocities 300 &End print 301&End Motion 302 303