Runtime for cryst_R2SCAN-D3paw900_freq, 2023-04-20 sys conf method formula SG ng m nm no ns na homo nb V nkp nscf nopt td ct p1 p2 nc ver/os TTF cryst R2SCAN-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 379 56 546 55 0.14 1020 72 72 1 6.3.1/LinuxIFC triazine cryst R2SCAN-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 72 176 216 410 49 0.17 1711 72 72 1 6.3.1/LinuxIFC naphthalene cryst R2SCAN-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 329 80 589 67 0.20 852 72 72 1 6.3.1/LinuxIFC benzeneO2 cryst R2SCAN-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 72 244 216 430 49 0.23 1029 72 72 1 6.3.1/LinuxIFC benzodithiopheneO2 cryst R2SCAN-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 144 414 50 572 67 0.27 1179 72 72 1 6.3.1/LinuxIFC bithiophene cryst R2SCAN-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 369 120 565 61 0.30 890 72 72 1 6.3.1/LinuxIFC TCNQ-F2 cryst R2SCAN-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 72 245 196 658 73 0.32 1190 72 72 1 6.3.1/LinuxIFC TTTT cryst R2SCAN-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 144 453 72 587 67 0.44 1256 72 72 1 6.3.1/LinuxIFC benzene cryst R2SCAN-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 144 444 144 404 49 0.49 862 72 72 1 6.3.1/LinuxIFC TCNQ cryst R2SCAN-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 144 483 72 653 73 0.51 1073 72 72 1 6.3.1/LinuxIFC thiazolothiazolePh cryst R2SCAN-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 629 36 909 103 0.52 679 72 72 1 6.3.1/LinuxIFC indigo cryst R2SCAN-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 561 45 905 103 0.55 621 72 72 1 6.3.1/LinuxIFC perylene cryst R2SCAN-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 144 575 45 929 109 0.56 588 72 72 1 6.3.1/LinuxIFC anthraquinone cryst R2SCAN-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 144 450 64 696 85 0.56 1017 72 72 1 6.3.1/LinuxIFC phenazine cryst R2SCAN-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 144 418 105 641 79 0.60 939 72 72 1 6.3.1/LinuxIFC ICZb cryst R2SCAN-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 572 48 931 109 0.65 633 72 72 1 6.3.1/LinuxIFC anthracene cryst R2SCAN-D3paw900 C28H20 P21/c 4 1 2 1 2 48 66 144 439 96 682 85 0.69 983 72 72 1 6.3.1/LinuxIFC ICZbCl2c cryst R2SCAN-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 644 48 947 109 0.76 607 72 72 1 6.3.1/LinuxIFC IF12b cryst R2SCAN-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 609 48 985 115 0.78 647 72 72 1 6.3.1/LinuxIFC BTBT cryst R2SCAN-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 144 516 90 720 85 0.81 941 72 72 1 6.3.1/LinuxIFC chrysene cryst R2SCAN-D3paw900 C72H48 C12/n1 4 2 2 1 2 60 84 144 551 72 871 103 0.84 703 72 72 1 6.3.1/LinuxIFC TCNQ-F4 cryst R2SCAN-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 288 1050 24 695 73 0.86 646 72 72 1 6.3.1/LinuxIFC DBTTF cryst R2SCAN-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 144 603 72 796 91 0.87 837 72 72 1 6.3.1/LinuxIFC dibenzoindigo cryst R2SCAN-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 216 785 30 1189 139 0.99 555 72 72 1 6.3.1/LinuxIFC indigoCl2 cryst R2SCAN-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 643 63 912 103 0.55 722 144 144 1 6.3.1/LinuxIFC coronene cryst R2SCAN-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 288 679 36 902 121 0.64 1217 144 144 1 6.3.1/LinuxIFC TTPa cryst R2SCAN-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 288 783 36 934 115 0.69 1104 144 144 1 6.3.1/LinuxIFC quinacridone cryst R2SCAN-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 288 664 32 931 121 0.70 1375 144 144 1 6.3.1/LinuxIFC TTAa cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 288 801 36 957 121 0.71 1037 144 144 1 6.3.1/LinuxIFC pentaceneN2Cl4 cryst R2SCAN-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 288 789 32 950 115 0.74 1250 144 144 1 6.3.1/LinuxIFC carbazole cryst R2SCAN-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 288 791 48 678 85 0.74 921 144 144 1 6.3.1/LinuxIFC PDI cryst R2SCAN-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 288 748 36 1068 133 0.75 788 144 144 1 6.3.1/LinuxIFC PBBTZ cryst R2SCAN-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 288 1253 12 1611 193 0.83 631 144 144 1 6.3.1/LinuxIFC pyrene cryst R2SCAN-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 288 981 27 1354 169 0.85 600 144 144 1 6.3.1/LinuxIFC pentaceneN4O2 cryst R2SCAN-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 288 616 64 840 109 0.92 1192 144 144 1 6.3.1/LinuxIFC PTCDA cryst R2SCAN-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 288 740 48 1034 127 0.94 811 144 144 1 6.3.1/LinuxIFC NDFPh cryst R2SCAN-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 288 842 40 1117 145 0.94 777 144 144 1 6.3.1/LinuxIFC TTAb cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 216 802 54 1005 121 0.61 839 216 216 1 6.3.1/LinuxIFC BODIPY cryst R2SCAN-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 216 798 50 1158 139 0.62 598 216 216 1 6.3.1/LinuxIFC TTPc cryst R2SCAN-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 216 800 24 1742 217 0.63 1204 216 216 1 6.3.1/LinuxIFC benzotrithiophene cryst R2SCAN-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 216 1031 36 1192 139 0.66 735 216 216 1 6.3.1/LinuxIFC NDI cryst R2SCAN-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 216 503 64 1303 169 0.68 1361 216 216 1 6.3.1/LinuxIFC carbazoleNO2b cryst R2SCAN-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 919 36 1332 157 0.71 606 216 216 1 6.3.1/LinuxIFC pentacene cryst R2SCAN-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 216 647 40 1730 229 0.72 1042 216 216 1 6.3.1/LinuxIFC DNBDT cryst R2SCAN-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 216 822 54 1138 139 0.74 722 216 216 1 6.3.1/LinuxIFC DNTT cryst R2SCAN-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 216 735 40 1764 229 0.76 921 216 216 1 6.3.1/LinuxIFC NDT cryst R2SCAN-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1032 32 1340 157 0.87 810 216 216 1 6.3.1/LinuxIFC benzeneF6 cryst R2SCAN-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 288 859 48 1036 121 0.67 802 288 288 1 6.3.1/LinuxIFC triphenylene cryst R2SCAN-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 288 1087 24 1511 193 0.73 755 288 288 1 6.3.1/LinuxIFC IF21a cryst R2SCAN-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 288 1273 24 1760 217 0.86 558 288 288 1 6.3.1/LinuxIFC TPP cryst R2SCAN-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 288 1346 24 1760 217 0.88 564 288 288 1 6.3.1/LinuxIFC oligothiophene4 cryst R2SCAN-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 288 693 120 779 103 0.88 1516 288 288 1 6.3.1/LinuxIFC oligothiophene6 cryst R2SCAN-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 288 1015 48 1167 145 0.89 964 288 288 1 6.3.1/LinuxIFC OPV3CN cryst R2SCAN-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 576 1659 16 1082 139 0.96 824 288 288 1 6.3.1/LinuxIFC hexacene cryst R2SCAN-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 288 746 40 1971 265 0.99 1132 288 288 1 6.3.1/LinuxIFC