Runtime for cryst_PBE-D3paw900_cg3, 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 96 18 3 0.00 115 72 72 4 6.3.1/LinuxIFC anthraquinone cryst PBE-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 108 464 64 264 62 0.03 128 72 72 4 6.3.1/LinuxIFC benzene cryst PBE-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 90 465 144 18 3 0.00 90 72 72 4 6.3.1/LinuxIFC benzeneF6 cryst PBE-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 252 948 48 196 47 0.09 129 72 72 4 6.3.1/LinuxIFC benzeneO2 cryst PBE-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 54 258 216 238 53 0.01 112 72 72 4 6.3.1/LinuxIFC benzodithiopheneO2 cryst PBE-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 90 428 50 208 51 0.01 116 72 72 4 6.3.1/LinuxIFC benzotrithiophene cryst PBE-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 198 1047 36 417 90 0.12 128 72 72 4 6.3.1/LinuxIFC benzotrithiopheneA cryst PBE-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 198 1020 36 324 72 0.08 112 72 72 4 6.3.1/LinuxIFC bithiophene cryst PBE-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 377 120 23 5 0.00 129 72 72 4 6.3.1/LinuxIFC BODIPY cryst PBE-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 198 836 50 24 5 0.01 89 72 72 4 6.3.1/LinuxIFC BTBT cryst PBE-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 108 527 90 19 3 0.00 109 72 72 4 6.3.1/LinuxIFC C60 cryst PBE-D3paw900 C240 Pa-3 24 1 4 1 6 240 480 612 2801 27 167 44 0.12 27 72 72 4 6.3.1/LinuxIFC carbazole cryst PBE-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 180 813 48 98 36 0.03 143 72 72 4 6.3.1/LinuxIFC carbazoleNO2b cryst PBE-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 954 36 20 3 0.01 108 72 72 4 6.3.1/LinuxIFC chrysene cryst PBE-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 234 1132 20 23 5 0.00 96 72 72 4 6.3.1/LinuxIFC coronene cryst PBE-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 162 689 36 304 76 0.04 125 72 72 4 6.3.1/LinuxIFC DATT cryst PBE-D3paw900 C60H32S4 P21 2 1 2 1 1 96 148 198 961 40 26 7 0.01 109 72 72 4 6.3.1/LinuxIFC DBTTF cryst PBE-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 126 610 72 279 66 0.04 117 72 72 4 6.3.1/LinuxIFC dibenzoindigo cryst PBE-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 180 806 30 52 19 0.01 144 72 72 4 6.3.1/LinuxIFC DNBDT cryst PBE-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 180 838 54 18 3 0.00 92 72 72 4 6.3.1/LinuxIFC DNTT cryst PBE-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 162 752 40 30 9 0.01 136 72 72 4 6.3.1/LinuxIFC hexacene cryst PBE-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 180 759 40 26 7 0.01 154 72 72 4 6.3.1/LinuxIFC HMTTF cryst PBE-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 234 1143 54 18 3 0.01 82 72 72 4 6.3.1/LinuxIFC ICZb cryst PBE-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 589 48 19 3 0.00 119 72 72 4 6.3.1/LinuxIFC ICZbCl2c cryst PBE-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 662 48 17 3 0.00 130 72 72 4 6.3.1/LinuxIFC IF12b cryst PBE-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 627 48 292 74 0.05 139 72 72 4 6.3.1/LinuxIFC IF21a cryst PBE-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 270 1311 24 18 3 0.01 106 72 72 4 6.3.1/LinuxIFC indigo cryst PBE-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 577 45 321 76 0.03 95 72 72 4 6.3.1/LinuxIFC indigoCl2 cryst PBE-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 663 63 156 43 0.03 109 72 72 4 6.3.1/LinuxIFC naphthalene cryst PBE-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 344 80 42 14 0.00 135 72 72 4 6.3.1/LinuxIFC NDFPh cryst PBE-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 180 871 40 49 17 0.01 138 72 72 4 6.3.1/LinuxIFC NDI cryst PBE-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 126 524 64 17 3 0.00 153 72 72 4 6.3.1/LinuxIFC NDT cryst PBE-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1055 32 76 31 0.03 168 72 72 4 6.3.1/LinuxIFC oligothiophene4 cryst PBE-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 144 709 120 19 3 0.01 97 72 72 4 6.3.1/LinuxIFC oligothiophene6 cryst PBE-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 198 1031 48 18 3 0.01 127 72 72 4 6.3.1/LinuxIFC OPV3CN cryst PBE-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 342 1703 16 28 5 0.01 108 72 72 4 6.3.1/LinuxIFC PBBTZ cryst PBE-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 270 1271 12 19 3 0.00 146 72 72 4 6.3.1/LinuxIFC PDI cryst PBE-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 198 773 36 20 3 0.00 130 72 72 4 6.3.1/LinuxIFC pentacene cryst PBE-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 144 662 40 23 5 0.00 142 72 72 4 6.3.1/LinuxIFC pentaceneN2Cl4 cryst PBE-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 162 814 32 236 59 0.05 164 72 72 4 6.3.1/LinuxIFC pentaceneN4O2 cryst PBE-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 162 635 64 271 63 0.06 125 72 72 4 6.3.1/LinuxIFC perylene cryst PBE-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 126 593 45 28 7 0.00 89 72 72 4 6.3.1/LinuxIFC phenazine cryst PBE-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 90 433 105 282 69 0.02 79 72 72 4 6.3.1/LinuxIFC PTCDA cryst PBE-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 180 767 48 23 5 0.01 120 72 72 4 6.3.1/LinuxIFC pyrene cryst PBE-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 216 1002 27 43 15 0.01 100 72 72 4 6.3.1/LinuxIFC quinacridone cryst PBE-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 162 689 32 87 32 0.02 199 72 72 4 6.3.1/LinuxIFC spirobidibenzosilole cryst PBE-D3paw900 C96H64Si4 P41212 8 1 4 1 2 164 232 324 1721 32 384 102 0.35 111 72 72 4 6.3.1/LinuxIFC spirobifluorene cryst PBE-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 324 1663 18 400 116 0.17 92 72 72 4 6.3.1/LinuxIFC stilbene cryst PBE-D3paw900 C56H48 P21/a 4 1 4 2 2 104 136 198 982 84 146 53 0.08 92 72 72 4 6.3.1/LinuxIFC TCNQ cryst PBE-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 108 500 72 20 3 0.00 121 72 72 4 6.3.1/LinuxIFC TCNQ-F2 cryst PBE-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 54 257 196 21 3 0.00 135 72 72 4 6.3.1/LinuxIFC TCNQ-F4 cryst PBE-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 234 1106 24 144 39 0.04 130 72 72 4 6.3.1/LinuxIFC tetracene cryst PBE-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 126 561 90 18 3 0.00 138 72 72 4 6.3.1/LinuxIFC thiazolothiazolePh cryst PBE-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 648 36 18 3 0.00 133 72 72 4 6.3.1/LinuxIFC TPP cryst PBE-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 270 1375 24 321 74 0.15 130 72 72 4 6.3.1/LinuxIFC triazine cryst PBE-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 54 182 216 22 5 0.00 215 72 72 4 6.3.1/LinuxIFC triphenylbenzene cryst PBE-D3paw900 C96H72 Pna21 4 1 4 1 1 168 228 324 1615 24 40 13 0.02 104 72 72 4 6.3.1/LinuxIFC triphenylene cryst PBE-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 234 1110 24 308 75 0.12 144 72 72 4 6.3.1/LinuxIFC triphenyltriazine cryst PBE-D3paw900 C84H60N12 P21/c 4 1 4 1 1 156 228 324 1476 24 74 28 0.04 94 72 72 4 6.3.1/LinuxIFC triptycene cryst PBE-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 270 1341 32 153 54 0.09 125 72 72 4 6.3.1/LinuxIFC TTAa cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 815 36 288 71 0.04 107 72 72 4 6.3.1/LinuxIFC TTAb cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 814 54 274 68 0.06 101 72 72 4 6.3.1/LinuxIFC TTF cryst PBE-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 56 17 3 0.00 167 72 72 4 6.3.1/LinuxIFC TTPa cryst PBE-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 162 794 36 26 5 0.00 115 72 72 4 6.3.1/LinuxIFC TTPb cryst PBE-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 324 1608 16 336 84 0.16 137 72 72 4 6.3.1/LinuxIFC TTPc cryst PBE-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 162 815 24 357 84 0.06 189 72 72 4 6.3.1/LinuxIFC TTTT cryst PBE-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 90 459 72 18 3 0.00 121 72 72 4 6.3.1/LinuxIFC