1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME BASIS_MOLOPT 5 BASIS_SET_FILE_NAME BASIS_BENCH_ONLY 6 POTENTIAL_FILE_NAME GTH_POTENTIALS 7 PLUS_U_METHOD MULLIKEN_CHARGES 8 &MGRID 9 CUTOFF 400 10 NGRIDS 5 11 &RS_GRID 12 DISTRIBUTION_TYPE DISTRIBUTED 13 MAX_DISTRIBUTED_LEVEL 4 14 &END 15 &END MGRID 16 &QS 17 EPS_DEFAULT 1.0E-10 18 LS_SCF 19 &END QS 20 &LS_SCF 21 EPS_SCF 1E-9 22 EPS_FILTER 1E-7 23 MAX_SCF 50 24 PURIFICATION_METHOD TRS4 25 MIXING_FRACTION 0.20 26 REPORT_ALL_SPARSITIES .FALSE. 27 MATRIX_CLUSTER_TYPE MOLECULAR 28 S_PRECONDITIONER NONE 29 &CURVY_STEPS 30 &END 31 &PAO 32 EPS_PAO 2.0E-7 33 MAX_CYCLES 4000 34 PARAMETERIZATION ROTINV 35 MIXING 0.5 36 MAX_PAO 0 37 PENALTY_STRENGTH 0.0 38 &MACHINE_LEARNING 39 &TRAINING_SET 40 ./test-1_0.pao 41 ./test2-1_0.pao 42 &END TRAINING_SET 43 METHOD GAUSSIAN_PROCESS 44 DESCRIPTOR OVERLAP 45 TOLERANCE 1000.0 46 GP_SCALE 0.15 47 GP_NOISE_VAR 0.0001 48 PRIOR MEAN 49 &END 50 ! 51 ! learning settings 52 ! 53 ! MIXING 0.3 54 ! MAX_PAO 200000 55 ! RESTART_FILE test2-1_0.pao 56 ! REGULARIZATION 1.0E-3 57 ! PRECONDITION YES 58 ! ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm 59 ! LINPOT_PRECONDITION_DELTA 0.01 60 ! LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess 61 ! LINPOT_REGULARIZATION_DELTA 1E-6 62 ! LINPOT_REGULARIZATION_STRENGTH 1E-3 63 &LINE_SEARCH 64 METHOD ADAPT 65 &END LINE_SEARCH 66 &PRINT 67 &RESTART 68 BACKUP_COPIES 10 69 &END RESTART 70 &ML_VARIANCE 71 FILENAME variance_md 72 &END 73 &FOCK_GAP 74 FILENAME gap_md 75 &END 76 &END PRINT 77 &END 78 &END 79 &XC 80 &XC_FUNCTIONAL 81 &PBE 82 &END 83 &END XC_FUNCTIONAL 84 &END XC 85 &END DFT 86 &SUBSYS 87 &CELL 88 A 1.6435080453012679E+02 0.0000000000000000E+00 0.0000000000000000E+00 89 B 0.0000000000000000E+00 9.1184805784152502E+01 0.0000000000000000E+00 90 C 0.0000000000000000E+00 0.0000000000000000E+00 8.0351424919394375E+01 91 MULTIPLE_UNIT_CELL 1 1 1 92 &END CELL 93 &COORD 94@INCLUDE 'tio2_in_acn.xyz' 95 &END COORD 96 &TOPOLOGY 97 CONNECTIVITY USER 98 PARA_RES .FALSE. 99 &END TOPOLOGY 100 &KIND HC 101 ELEMENT H 102 BASIS_SET DZVP-MOLOPT-GTH 103 POTENTIAL GTH-PBE-q1 104 PAO_BASIS_SIZE 1 105 &PAO_POTENTIAL 106 MAXL 4 107 BETA 3.04 108 WEIGHT 2.76 109 &END PAO_POTENTIAL 110 &PAO_DESCRIPTOR 111 BETA 0.16 112 WEIGHT 2.20 113 SCREENING 0.66 114 &END PAO_DESCRIPTOR 115 &END KIND 116 &KIND CT 117 ELEMENT C 118 BASIS_SET DZVP-MOLOPT-GTH 119 POTENTIAL GTH-PBE-q4 120 PAO_BASIS_SIZE 4 121 &PAO_POTENTIAL 122 MAXL 4 123 BETA 1.91 124 WEIGHT 4.96 125 &END PAO_POTENTIAL 126 &PAO_DESCRIPTOR 127 BETA 0.08 128 WEIGHT 2.55 129 SCREENING 0.66 130 &END PAO_DESCRIPTOR 131 &END KIND 132 &KIND YC 133 ELEMENT C 134 BASIS_SET DZVP-MOLOPT-GTH 135 POTENTIAL GTH-PBE-q4 136 PAO_BASIS_SIZE 4 137 &PAO_POTENTIAL 138 MAXL 4 139 BETA 1.91 140 WEIGHT 4.96 141 &END PAO_POTENTIAL 142 &PAO_DESCRIPTOR 143 BETA 0.08 144 WEIGHT 2.55 145 SCREENING 0.66 146 &END PAO_DESCRIPTOR 147 &END KIND 148 &KIND YN 149 ELEMENT N 150 BASIS_SET DZVP-MOLOPT-GTH 151 POTENTIAL GTH-PBE-q5 152 PAO_BASIS_SIZE 4 153 &PAO_POTENTIAL 154 MAXL 4 155 BETA 1.91 156 WEIGHT 4.96 157 &END PAO_POTENTIAL 158 &PAO_DESCRIPTOR 159 BETA 0.095 160 WEIGHT 3.04 161 SCREENING 0.66 162 &END PAO_DESCRIPTOR 163 &END KIND 164 &KIND Ti 165 POTENTIAL GTH-PBE-q12 166 BASIS_SET TIO2-BASIS 167 &DFT_PLUS_U 168 L 2 169 U_MINUS_J [eV] 6.5 170 &END 171 PAO_BASIS_SIZE 10 172 &PAO_POTENTIAL 173 MAXL 4 174 BETA 1.91 175 WEIGHT 4.96 176 &END PAO_POTENTIAL 177 &PAO_DESCRIPTOR 178 BETA 0.086 179 WEIGHT 1.54 180 SCREENING 0.66 181 &END PAO_DESCRIPTOR 182 &END KIND 183 &KIND O 184 POTENTIAL GTH-PBE-q6 185 BASIS_SET TIO2-BASIS 186 PAO_BASIS_SIZE 4 187 &PAO_POTENTIAL 188 MAXL 4 189 BETA 1.91 190 WEIGHT 4.96 191 &END PAO_POTENTIAL 192 &PAO_DESCRIPTOR 193 BETA 0.099 194 WEIGHT 3.44 195 SCREENING 0.66 196 &END PAO_DESCRIPTOR 197 &END KIND 198 &END SUBSYS 199&END FORCE_EVAL 200&MOTION 201 &GEO_OPT 202 &LBFGS 203 TRUST_RADIUS 0.025 204 &END 205 OPTIMIZER LBFGS 206 MAX_ITER 100 207 &END 208 &MD 209 TEMPERATURE 300 210 TIMESTEP 0.5 211 STEPS 20 212 ENSEMBLE NVE 213 &END MD 214 &PRINT 215 &TRAJECTORY 216 &EACH 217 MD 1 218 &END EACH 219 &END TRAJECTORY 220 &VELOCITIES 221 &EACH 222 MD 1 223 &END EACH 224 &END VELOCITIES 225 &FORCES 226 &EACH 227 MD 1 228 &END EACH 229 &END FORCES 230 &RESTART_HISTORY 231 &EACH 232 MD 10 233 &END EACH 234 &END RESTART_HISTORY 235 &RESTART 236 BACKUP_COPIES 3 237 &EACH 238 MD 1 239 &END EACH 240 &END RESTART 241 &END PRINT 242&END 243&GLOBAL 244 PROJECT pao_ml_md 245 RUN_TYPE MD 246 PRINT_LEVEL MEDIUM 247 EXTENDED_FFT_LENGTHS 248 CALLGRAPH 249 WALLTIME 84600 250&END GLOBAL 251