Runtime for cryst_PBE-D3paw900, 2023-03-05 sys conf method formula SG ng m nm no ns na homo nb V nkp nscf nopt td ct p1 p2 nc ver/os anthracene cryst PBE-D3paw900 C28H20 P21/c 4 1 2 1 2 48 66 108 456 1650 14 1 0.08 310 72 72 4 6.3.1/LinuxIFC anthraquinone cryst PBE-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 108 464 512 14 1 0.03 287 72 72 4 6.3.1/LinuxIFC benzene cryst PBE-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 90 465 960 14 1 0.04 274 72 72 4 6.3.1/LinuxIFC benzeneF6 cryst PBE-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 252 948 384 13 1 0.08 230 72 72 4 6.3.1/LinuxIFC benzeneO2 cryst PBE-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 54 258 1728 13 1 0.02 331 72 72 4 6.3.1/LinuxIFC benzodithiopheneO2 cryst PBE-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 90 428 720 14 1 0.02 276 72 72 4 6.3.1/LinuxIFC benzotrithiophene cryst PBE-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 198 1047 288 14 1 0.06 240 72 72 4 6.3.1/LinuxIFC benzotrithiopheneA cryst PBE-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 198 1020 288 15 1 0.06 212 72 72 4 6.3.1/LinuxIFC bithiophene cryst PBE-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 377 2431 13 1 0.05 315 72 72 4 6.3.1/LinuxIFC BODIPY cryst PBE-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 198 836 400 14 1 0.05 148 72 72 4 6.3.1/LinuxIFC BTBT cryst PBE-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 108 527 1440 14 1 0.07 272 72 72 4 6.3.1/LinuxIFC C60 cryst PBE-D3paw900 C240 Pa-3 24 1 4 1 6 240 480 612 2801 343 15 1 0.16 32 72 72 4 6.3.1/LinuxIFC carbazole cryst PBE-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 180 813 560 14 1 0.09 227 72 72 4 6.3.1/LinuxIFC carbazoleNO2b cryst PBE-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 954 288 14 1 0.07 226 72 72 4 6.3.1/LinuxIFC chrysene cryst PBE-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 234 1132 360 14 1 0.11 194 72 72 4 6.3.1/LinuxIFC coronene cryst PBE-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 162 689 640 14 1 0.08 263 72 72 4 6.3.1/LinuxIFC DATT cryst PBE-D3paw900 C60H32S4 P21 2 1 2 1 1 96 148 198 961 572 14 1 0.11 201 72 72 4 6.3.1/LinuxIFC DBTTF cryst PBE-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 126 610 480 13 1 0.03 292 72 72 4 6.3.1/LinuxIFC dibenzoindigo cryst PBE-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 180 806 663 14 1 0.11 229 72 72 4 6.3.1/LinuxIFC DNBDT cryst PBE-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 180 838 480 14 1 0.08 230 72 72 4 6.3.1/LinuxIFC DNTT cryst PBE-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 162 752 715 14 1 0.09 240 72 72 4 6.3.1/LinuxIFC hexacene cryst PBE-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 180 759 715 14 1 0.13 299 72 72 4 6.3.1/LinuxIFC HMTTF cryst PBE-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 234 1143 588 14 1 0.18 209 72 72 4 6.3.1/LinuxIFC ICZb cryst PBE-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 589 480 14 1 0.04 273 72 72 4 6.3.1/LinuxIFC ICZbCl2c cryst PBE-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 662 540 13 1 0.05 253 72 72 4 6.3.1/LinuxIFC IF12b cryst PBE-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 627 320 14 1 0.03 279 72 72 4 6.3.1/LinuxIFC IF21a cryst PBE-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 270 1311 192 14 1 0.08 204 72 72 4 6.3.1/LinuxIFC indigo cryst PBE-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 577 576 14 1 0.05 283 72 72 4 6.3.1/LinuxIFC indigoCl2 cryst PBE-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 663 714 14 1 0.07 247 72 72 4 6.3.1/LinuxIFC naphthalene cryst PBE-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 344 2160 13 1 0.05 339 72 72 4 6.3.1/LinuxIFC NDFPh cryst PBE-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 180 871 400 14 1 0.07 236 72 72 4 6.3.1/LinuxIFC NDI cryst PBE-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 126 524 1000 13 1 0.08 322 72 72 4 6.3.1/LinuxIFC NDT cryst PBE-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1055 288 14 1 0.07 217 72 72 4 6.3.1/LinuxIFC oligothiophene4 cryst PBE-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 144 709 900 14 1 0.08 256 72 72 4 6.3.1/LinuxIFC oligothiophene6 cryst PBE-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 198 1031 504 14 1 0.10 212 72 72 4 6.3.1/LinuxIFC OPV3CN cryst PBE-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 342 1703 200 15 1 0.14 171 72 72 4 6.3.1/LinuxIFC PBBTZ cryst PBE-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 270 1271 252 14 1 0.10 197 72 72 4 6.3.1/LinuxIFC PDI cryst PBE-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 198 773 768 14 1 0.13 244 72 72 4 6.3.1/LinuxIFC pentacene cryst PBE-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 144 662 1008 14 1 0.13 294 72 72 4 6.3.1/LinuxIFC pentaceneN2Cl4 cryst PBE-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 162 814 384 14 1 0.05 230 72 72 4 6.3.1/LinuxIFC pentaceneN4O2 cryst PBE-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 162 635 512 14 1 0.06 268 72 72 4 6.3.1/LinuxIFC perylene cryst PBE-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 126 593 588 14 1 0.05 245 72 72 4 6.3.1/LinuxIFC phenazine cryst PBE-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 90 433 540 14 1 0.02 272 72 72 4 6.3.1/LinuxIFC PTCDA cryst PBE-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 180 767 384 13 1 0.06 242 72 72 4 6.3.1/LinuxIFC pyrene cryst PBE-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 216 1002 294 14 1 0.07 217 72 72 4 6.3.1/LinuxIFC quinacridone cryst PBE-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 162 689 400 14 1 0.05 246 72 72 4 6.3.1/LinuxIFC spirobidibenzosilole cryst PBE-D3paw900 C96H64Si4 P41212 8 1 4 1 2 164 232 324 1721 192 15 1 0.06 82 72 72 4 6.3.1/LinuxIFC spirobifluorene cryst PBE-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 324 1663 144 15 1 0.09 175 72 72 4 6.3.1/LinuxIFC stilbene cryst PBE-D3paw900 C56H48 P21/a 4 1 4 2 2 104 136 198 982 768 14 1 0.17 220 72 72 4 6.3.1/LinuxIFC TCNQ cryst PBE-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 108 500 1125 14 1 0.03 189 72 72 4 6.3.1/LinuxIFC TCNQ-F2 cryst PBE-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 54 257 2025 13 1 0.01 218 72 72 4 6.3.1/LinuxIFC TCNQ-F4 cryst PBE-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 234 1106 660 15 1 0.13 163 72 72 4 6.3.1/LinuxIFC tetracene cryst PBE-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 126 561 1536 14 1 0.14 329 72 72 4 6.3.1/LinuxIFC thiazolothiazolePh cryst PBE-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 648 432 14 1 0.04 275 72 72 4 6.3.1/LinuxIFC TPP cryst PBE-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 270 1375 192 15 1 0.09 206 72 72 4 6.3.1/LinuxIFC triazine cryst PBE-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 54 182 1728 13 1 0.01 481 72 72 4 6.3.1/LinuxIFC triphenylbenzene cryst PBE-D3paw900 C96H72 Pna21 4 1 4 1 1 168 228 324 1615 192 14 1 0.11 172 72 72 4 6.3.1/LinuxIFC triphenylene cryst PBE-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 234 1110 192 14 1 0.06 205 72 72 4 6.3.1/LinuxIFC triphenyltriazine cryst PBE-D3paw900 C84H60N12 P21/c 4 1 4 1 1 156 228 324 1476 192 15 1 0.12 182 72 72 4 6.3.1/LinuxIFC triptycene cryst PBE-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 270 1341 192 15 1 0.07 169 72 72 4 6.3.1/LinuxIFC TTAa cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 815 288 14 1 0.04 226 72 72 4 6.3.1/LinuxIFC TTAb cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 814 432 14 1 0.06 231 72 72 4 6.3.1/LinuxIFC TTF cryst PBE-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 1386 13 1 0.03 309 72 72 4 6.3.1/LinuxIFC TTPa cryst PBE-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 162 794 288 14 1 0.04 232 72 72 4 6.3.1/LinuxIFC TTPb cryst PBE-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 324 1608 192 14 1 0.10 176 72 72 4 6.3.1/LinuxIFC TTPc cryst PBE-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 162 815 576 14 1 0.07 234 72 72 4 6.3.1/LinuxIFC TTTT cryst PBE-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 90 459 1024 13 1 0.03 294 72 72 4 6.3.1/LinuxIFC