1# $Id$ 2echo 3 4#memory 950 mb 5 6start nwxc new_dat 7 8charge 0 9 10geometry 11 He 0.0 0.0 0.0 12end 13 14set nwpw:minimizer 2 15 16# LDA exc newhange-correlation 17 18nwpw 19 mult 3 20 simulation_cell 21 boundary_conditions aperiodic 22 ngrid 64 64 64 23 SC 20.0 #Not checking automatic unit cell generation 24 end 25 lcao #added 3/26/10 because of changed default 26 xc new lda 27end 28task pspw energy 29 30# GGA exc newhange-correlation 31 32nwpw 33 mult 3 34 simulation_cell 35 boundary_conditions aperiodic 36 ngrid 64 64 64 37 SC 20.0 #Not checking automatic unit cell generation 38 end 39 lcao #added 3/26/10 because of changed default 40 xc new blyp 41end 42task pspw energy 43 44nwpw 45 mult 3 46 simulation_cell 47 boundary_conditions aperiodic 48 ngrid 64 64 64 49 SC 20.0 #Not checking automatic unit cell generation 50 end 51 lcao #added 3/26/10 because of changed default 52 xc new pbe96 53end 54task pspw energy 55 56nwpw 57 mult 3 58 simulation_cell 59 boundary_conditions aperiodic 60 ngrid 64 64 64 61 SC 20.0 #Not checking automatic unit cell generation 62 end 63 lcao #added 3/26/10 because of changed default 64 xc new revpbe 65end 66task pspw energy 67 68#nwpw 69# mult 3 70# simulation_cell 71# boundary_conditions aperiodic 72# ngrid 64 64 64 73# SC 20.0 #Not checking automatic unit cell generation 74# end 75# lcao #added 3/26/10 because of changed default 76# xc new rpbe 77#end 78#task pspw energy 79 80nwpw 81 mult 3 82 simulation_cell 83 boundary_conditions aperiodic 84 ngrid 64 64 64 85 SC 20.0 #Not checking automatic unit cell generation 86 end 87 lcao #added 3/26/10 because of changed default 88 xc new pbesol 89end 90task pspw energy 91 92nwpw 93 mult 3 94 simulation_cell 95 boundary_conditions aperiodic 96 ngrid 64 64 64 97 SC 20.0 #Not checking automatic unit cell generation 98 end 99 lcao #added 3/26/10 because of changed default 100 xc new b3lyp 101end 102task pspw energy 103 104nwpw 105 mult 3 106 simulation_cell 107 boundary_conditions aperiodic 108 ngrid 64 64 64 109 SC 20.0 #Not checking automatic unit cell generation 110 end 111 lcao #added 3/26/10 because of changed default 112 xc new blyp0 113end 114task pspw energy 115 116nwpw 117 mult 3 118 simulation_cell 119 boundary_conditions aperiodic 120 ngrid 64 64 64 121 SC 20.0 #Not checking automatic unit cell generation 122 end 123 lcao #added 3/26/10 because of changed default 124 xc new bnl 125end 126task pspw energy 127 128nwpw 129 mult 3 130 simulation_cell 131 boundary_conditions aperiodic 132 ngrid 64 64 64 133 SC 20.0 #Not checking automatic unit cell generation 134 end 135 lcao #added 3/26/10 because of changed default 136 xc new hse 137end 138task pspw energy 139 140nwpw 141 mult 3 142 simulation_cell 143 boundary_conditions aperiodic 144 ngrid 64 64 64 145 SC 20.0 #Not checking automatic unit cell generation 146 end 147 lcao #added 3/26/10 because of changed default 148 xc new pbe0 149end 150task pspw energy 151 152nwpw 153 mult 3 154 simulation_cell 155 boundary_conditions aperiodic 156 ngrid 64 64 64 157 SC 20.0 #Not checking automatic unit cell generation 158 end 159 lcao #added 3/26/10 because of changed default 160 xc new revpbe0 161end 162task pspw energy 163 164nwpw 165 mult 3 166 simulation_cell 167 boundary_conditions aperiodic 168 ngrid 64 64 64 169 SC 20.0 #Not checking automatic unit cell generation 170 end 171 lcao #added 3/26/10 because of changed default 172 xc new vs98 173end 174task pspw energy 175 176nwpw 177 mult 3 178 simulation_cell 179 boundary_conditions aperiodic 180 ngrid 64 64 64 181 SC 20.0 #Not checking automatic unit cell generation 182 end 183 lcao #added 3/26/10 because of changed default 184 xc new tpss 185end 186task pspw energy 187 188nwpw 189 mult 3 190 simulation_cell 191 boundary_conditions aperiodic 192 ngrid 64 64 64 193 SC 20.0 #Not checking automatic unit cell generation 194 end 195 lcao #added 3/26/10 because of changed default 196 xc new m05 197end 198task pspw energy 199 200nwpw 201 mult 3 202 simulation_cell 203 boundary_conditions aperiodic 204 ngrid 64 64 64 205 SC 20.0 #Not checking automatic unit cell generation 206 end 207 lcao #added 3/26/10 because of changed default 208 xc new m05-2x 209end 210task pspw energy 211 212nwpw 213 mult 3 214 simulation_cell 215 boundary_conditions aperiodic 216 ngrid 64 64 64 217 SC 20.0 #Not checking automatic unit cell generation 218 end 219 lcao #added 3/26/10 because of changed default 220 xc new m06 221end 222task pspw energy 223 224nwpw 225 mult 3 226 simulation_cell 227 boundary_conditions aperiodic 228 ngrid 64 64 64 229 SC 20.0 #Not checking automatic unit cell generation 230 end 231 lcao #added 3/26/10 because of changed default 232 xc new m06-2x 233end 234task pspw energy 235 236nwpw 237 mult 3 238 simulation_cell 239 boundary_conditions aperiodic 240 ngrid 64 64 64 241 SC 20.0 #Not checking automatic unit cell generation 242 end 243 lcao #added 3/26/10 because of changed default 244 xc new m06-hf 245end 246task pspw energy 247 248nwpw 249 mult 3 250 simulation_cell 251 boundary_conditions aperiodic 252 ngrid 64 64 64 253 SC 20.0 #Not checking automatic unit cell generation 254 end 255 lcao #added 3/26/10 because of changed default 256 xc new m06-l 257end 258task pspw energy 259 260nwpw 261 mult 3 262 simulation_cell 263 boundary_conditions aperiodic 264 ngrid 64 64 64 265 SC 20.0 #Not checking automatic unit cell generation 266 end 267 lcao #added 3/26/10 because of changed default 268 xc new m08-hx 269end 270task pspw energy 271 272nwpw 273 mult 3 274 simulation_cell 275 boundary_conditions aperiodic 276 ngrid 64 64 64 277 SC 20.0 #Not checking automatic unit cell generation 278 end 279 lcao #added 3/26/10 because of changed default 280 xc new m08-so 281end 282task pspw energy 283 284nwpw 285 mult 3 286 simulation_cell 287 boundary_conditions aperiodic 288 ngrid 64 64 64 289 SC 20.0 #Not checking automatic unit cell generation 290 end 291 lcao #added 3/26/10 because of changed default 292 xc new m11 293end 294task pspw energy 295 296nwpw 297 mult 3 298 simulation_cell 299 boundary_conditions aperiodic 300 ngrid 64 64 64 301 SC 20.0 #Not checking automatic unit cell generation 302 end 303 lcao #added 3/26/10 because of changed default 304 xc new m11-l 305end 306task pspw energy 307