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