Runtime for cryst_PBE-D3paw900_freq, 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 66 144 456 96 532 85 0.12 209 72 72 1 6.3.1/LinuxIFC anthraquinone cryst PBE-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 144 464 64 547 85 0.10 216 72 72 1 6.3.1/LinuxIFC benzene cryst PBE-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 144 465 144 322 49 0.10 209 72 72 1 6.3.1/LinuxIFC benzeneF6 cryst PBE-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 288 948 48 853 121 0.40 139 72 72 1 6.3.1/LinuxIFC benzeneO2 cryst PBE-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 72 258 216 346 49 0.05 259 72 72 1 6.3.1/LinuxIFC benzodithiopheneO2 cryst PBE-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 144 428 50 452 67 0.05 267 72 72 1 6.3.1/LinuxIFC benzotrithiophene cryst PBE-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 216 1047 36 938 139 0.28 131 72 72 1 6.3.1/LinuxIFC benzotrithiopheneA cryst PBE-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 216 1020 36 1750 265 0.50 128 72 72 1 6.3.1/LinuxIFC bithiophene cryst PBE-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 377 120 435 61 0.05 203 72 72 1 6.3.1/LinuxIFC BODIPY cryst PBE-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 216 836 50 933 139 0.28 108 72 72 1 6.3.1/LinuxIFC BTBT cryst PBE-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 144 527 90 557 85 0.13 198 72 72 1 6.3.1/LinuxIFC C60 cryst PBE-D3paw900 C240 Pa-3 24 1 4 1 6 240 480 648 2801 27 563 73 0.83 56 72 72 1 6.3.1/LinuxIFC carbazole cryst PBE-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 216 813 48 568 85 0.19 137 72 72 1 6.3.1/LinuxIFC carbazoleNO2b cryst PBE-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 954 36 1045 157 0.31 111 72 72 1 6.3.1/LinuxIFC chrysene cryst PBE-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 288 1132 20 676 103 0.17 113 72 72 1 6.3.1/LinuxIFC coronene cryst PBE-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 216 689 36 749 121 0.16 183 72 72 1 6.3.1/LinuxIFC DATT cryst PBE-D3paw900 C60H32S4 P21 2 1 2 1 1 96 148 216 961 40 1924 301 0.62 114 72 72 1 6.3.1/LinuxIFC DBTTF cryst PBE-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 144 610 72 611 91 0.15 183 72 72 1 6.3.1/LinuxIFC dibenzoindigo cryst PBE-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 216 806 30 930 139 0.17 122 72 72 1 6.3.1/LinuxIFC DNBDT cryst PBE-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 216 838 54 896 139 0.33 133 72 72 1 6.3.1/LinuxIFC DNTT cryst PBE-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 216 752 40 1398 229 0.34 173 72 72 1 6.3.1/LinuxIFC hexacene cryst PBE-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 216 759 40 1638 265 0.44 152 72 72 1 6.3.1/LinuxIFC HMTTF cryst PBE-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 288 1143 54 1152 181 0.70 110 72 72 1 6.3.1/LinuxIFC ICZb cryst PBE-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 589 48 718 109 0.11 140 72 72 1 6.3.1/LinuxIFC ICZbCl2c cryst PBE-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 662 48 750 109 0.14 141 72 72 1 6.3.1/LinuxIFC IF12b cryst PBE-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 627 48 753 115 0.13 140 72 72 1 6.3.1/LinuxIFC IF21a cryst PBE-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 288 1311 24 1378 217 0.52 105 72 72 1 6.3.1/LinuxIFC indigo cryst PBE-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 577 45 709 103 0.10 134 72 72 1 6.3.1/LinuxIFC indigoCl2 cryst PBE-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 663 63 725 103 0.17 143 72 72 1 6.3.1/LinuxIFC naphthalene cryst PBE-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 344 80 458 67 0.04 196 72 72 1 6.3.1/LinuxIFC NDFPh cryst PBE-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 216 871 40 921 145 0.28 137 72 72 1 6.3.1/LinuxIFC NDI cryst PBE-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 144 524 64 1118 169 0.23 171 72 72 1 6.3.1/LinuxIFC NDT cryst PBE-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1055 32 1038 157 0.31 122 72 72 1 6.3.1/LinuxIFC oligothiophene4 cryst PBE-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 144 709 120 697 103 0.28 133 72 72 1 6.3.1/LinuxIFC oligothiophene6 cryst PBE-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 216 1031 48 975 145 0.41 133 72 72 1 6.3.1/LinuxIFC OPV3CN cryst PBE-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 360 1703 16 938 139 0.39 97 72 72 1 6.3.1/LinuxIFC PBBTZ cryst PBE-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 288 1271 12 1274 193 0.28 131 72 72 1 6.3.1/LinuxIFC PDI cryst PBE-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 216 773 36 887 133 0.19 122 72 72 1 6.3.1/LinuxIFC pentacene cryst PBE-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 144 662 40 1461 229 0.24 136 72 72 1 6.3.1/LinuxIFC pentaceneN2Cl4 cryst PBE-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 216 814 32 789 115 0.19 187 72 72 1 6.3.1/LinuxIFC pentaceneN4O2 cryst PBE-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 216 635 64 715 109 0.23 175 72 72 1 6.3.1/LinuxIFC perylene cryst PBE-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 144 593 45 717 109 0.10 135 72 72 1 6.3.1/LinuxIFC phenazine cryst PBE-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 144 433 105 503 79 0.11 207 72 72 1 6.3.1/LinuxIFC PTCDA cryst PBE-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 216 767 48 856 127 0.23 118 72 72 1 6.3.1/LinuxIFC pyrene cryst PBE-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 216 1002 27 1123 169 0.23 96 72 72 1 6.3.1/LinuxIFC quinacridone cryst PBE-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 216 689 32 764 121 0.17 206 72 72 1 6.3.1/LinuxIFC spirobidibenzosilole cryst PBE-D3paw900 C96H64Si4 P41212 8 1 4 1 2 164 232 360 1721 32 921 137 0.72 97 72 72 1 6.3.1/LinuxIFC spirobifluorene cryst PBE-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 360 1663 18 1647 259 0.65 88 72 72 1 6.3.1/LinuxIFC stilbene cryst PBE-D3paw900 C56H48 P21/a 4 1 4 2 2 104 136 216 982 84 1067 169 0.63 99 72 72 1 6.3.1/LinuxIFC TCNQ cryst PBE-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 144 500 72 510 73 0.09 241 72 72 1 6.3.1/LinuxIFC TCNQ-F2 cryst PBE-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 72 257 196 517 73 0.06 266 72 72 1 6.3.1/LinuxIFC TCNQ-F4 cryst PBE-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 288 1106 24 560 73 0.15 138 72 72 1 6.3.1/LinuxIFC tetracene cryst PBE-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 144 561 90 1186 193 0.55 268 72 72 1 6.3.1/LinuxIFC thiazolothiazolePh cryst PBE-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 648 36 699 103 0.10 162 72 72 1 6.3.1/LinuxIFC TPP cryst PBE-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 288 1375 24 1364 217 0.54 110 72 72 1 6.3.1/LinuxIFC triazine cryst PBE-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 72 182 216 330 49 0.04 480 72 72 1 6.3.1/LinuxIFC triphenylbenzene cryst PBE-D3paw900 C96H72 Pna21 4 1 4 1 1 168 228 360 1615 24 1649 265 0.87 89 72 72 1 6.3.1/LinuxIFC triphenylene cryst PBE-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 288 1110 24 1212 193 0.42 133 72 72 1 6.3.1/LinuxIFC triphenyltriazine cryst PBE-D3paw900 C84H60N12 P21/c 4 1 4 1 1 156 228 360 1476 24 1565 247 0.75 91 72 72 1 6.3.1/LinuxIFC triptycene cryst PBE-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 288 1341 32 1402 217 0.69 102 72 72 1 6.3.1/LinuxIFC TTAa cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 216 815 36 797 121 0.18 157 72 72 1 6.3.1/LinuxIFC TTAb cryst PBE-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 216 814 54 791 121 0.26 154 72 72 1 6.3.1/LinuxIFC TTF cryst PBE-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 56 399 55 0.02 245 72 72 1 6.3.1/LinuxIFC TTPa cryst PBE-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 216 794 36 777 115 0.18 167 72 72 1 6.3.1/LinuxIFC TTPb cryst PBE-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 360 1608 16 1430 217 0.60 123 72 72 1 6.3.1/LinuxIFC TTPc cryst PBE-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 216 815 24 1369 217 0.28 223 72 72 1 6.3.1/LinuxIFC TTTT cryst PBE-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 144 459 72 447 67 0.08 281 72 72 1 6.3.1/LinuxIFC