[Mon Jun 30 19:36:29 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db Elastic properties calculation using a strain of 0.005 Need to run a total of 13 calculations, 1 for the unstrained system and 12 strained systems for each of the 1 strain levels. The atom positions will be relaxed in structures where the atoms are not fixed by symmetry, i.e. where the number of degrees of freedom (DOF) is greater than zero. The convergence criterion is 0.02 eV/Ang. Strain Spacegroup DOF ----------- ----------------- --- unstrained: P1 591 plus for each strain +e1: P1 591 -e1: P1 591 +e2: P1 591 -e2: P1 591 +e3: P1 591 -e3: P1 591 +e4: P1 591 -e4: P1 591 +e5: P1 591 -e5: P1 591 +e6: P1 591 -e6: P1 591 Symbolic elastic constant matrix: C11 C12 C13 C14 C15 C16 C12 C22 C23 C24 C25 C26 C13 C23 C33 C34 C35 C36 C14 C24 C34 C44 C45 C46 C15 C25 C35 C45 C55 C56 C16 C26 C36 C46 C56 C66 VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.466 x 0.466 x 0.466 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs ========================================== ------------------------------------------------------------------------ Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 N PAW_PBE N 08Apr2002 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Results for initial structural minimization ------------------------------------------------------------------------ There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -1428.541663 eV for C110N10O25H52 cell Electronic contributions: Empirical Formula Cell C110N10O25H52 C110N10O25H52 ----------------- ----------------- VASP Energy -1428.541663 -1428.541663 eV = -137833.284 -137833.284 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 13.470739 b 13.470739 c 13.470739 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2444.411314 Ang^3 Density: 1.300 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -1.145 GPa = -11.450 kbar XX YY ZZ YZ XZ XY Stress: 1.258 1.000 1.177 0.089 -0.274 -0.121 GPa = 12.582 10.002 11.766 0.887 -2.742 -1.208 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- oxydiphenylene_pyromellitide_1::C1 0.9354 0.4448 0.8810 0.9354 0.4448 0.8810 oxydiphenylene_pyromellitide_1::C2 0.0220 0.4966 0.9253 0.0220 0.4966 0.9253 oxydiphenylene_pyromellitide_1::C3 0.0285 0.5912 0.8824 0.0285 0.5912 0.8824 oxydiphenylene_pyromellitide_1::C4 0.9483 0.5998 0.8059 0.9483 0.5998 0.8059 oxydiphenylene_pyromellitide_1::N1 0.8954 0.5111 0.8130 0.8954 0.5111 0.8130 oxydiphenylene_pyromellitide_1::C5 0.0971 0.6612 0.9149 0.0971 0.6612 0.9149 oxydiphenylene_pyromellitide_1::C6 0.1573 0.6302 0.9927 0.1573 0.6302 0.9927 oxydiphenylene_pyromellitide_1::C7 0.1518 0.5349 0.0342 0.1518 0.5349 0.0342 oxydiphenylene_pyromellitide_1::C8 0.0845 0.4643 0.0010 0.0845 0.4643 0.0010 oxydiphenylene_pyromellitide_1::C9 0.2151 0.5324 0.1245 0.2151 0.5324 0.1245 oxydiphenylene_pyromellitide_1::N2 0.2523 0.6303 0.1363 0.2523 0.6303 0.1363 oxydiphenylene_pyromellitide_1::C10 0.2238 0.6917 0.0552 0.2238 0.6917 0.0552 oxydiphenylene_pyromellitide_1::C11 0.2717 0.6730 0.2309 0.2717 0.6730 0.2309 oxydiphenylene_pyromellitide_1::C12 0.3410 0.7491 0.2414 0.3410 0.7491 0.2414 oxydiphenylene_pyromellitide_1::C13 0.3472 0.8019 0.3303 0.3472 0.8019 0.3303 oxydiphenylene_pyromellitide_1::C14 0.2838 0.7771 0.4081 0.2838 0.7771 0.4081 oxydiphenylene_pyromellitide_1::C15 0.2149 0.6999 0.3982 0.2149 0.6999 0.3982 oxydiphenylene_pyromellitide_1::C16 0.2088 0.6479 0.3099 0.2088 0.6479 0.3099 oxydiphenylene_pyromellitide_1::O1 0.2809 0.8237 0.4987 0.2809 0.8237 0.4987 oxydiphenylene_pyromellitide_1::C17 0.3315 0.9109 0.5209 0.3315 0.9109 0.5209 oxydiphenylene_pyromellitide_1::C18 0.4345 0.9184 0.5232 0.4345 0.9184 0.5232 oxydiphenylene_pyromellitide_1::C19 0.4777 0.0023 0.5657 0.4777 0.0023 0.5657 oxydiphenylene_pyromellitide_1::C20 0.4176 0.0771 0.6047 0.4176 0.0771 0.6047 oxydiphenylene_pyromellitide_1::C21 0.3142 0.0701 0.5991 0.3142 0.0701 0.5991 oxydiphenylene_pyromellitide_1::C22 0.2716 0.9868 0.5569 0.2716 0.9868 0.5569 oxydiphenylene_pyromellitide_1::O2 0.9039 0.3615 0.8992 0.9039 0.3615 0.8992 oxydiphenylene_pyromellitide_1::O3 -0.0698 0.6671 0.7478 0.9302 0.6671 0.7478 oxydiphenylene_pyromellitide_1::O4 0.2301 0.4633 0.1812 0.2301 0.4633 0.1812 oxydiphenylene_pyromellitide_1::O5 0.2467 0.7788 0.0449 0.2467 0.7788 0.0449 oxydiphenylene_pyromellitide_1::H1 0.1002 0.7360 0.8847 0.1002 0.7360 0.8847 oxydiphenylene_pyromellitide_1::H2 0.0774 0.3910 0.0346 0.0774 0.3910 0.0346 oxydiphenylene_pyromellitide_1::H3 0.3882 0.7692 0.1790 0.3882 0.7692 0.1790 oxydiphenylene_pyromellitide_1::H4 0.3997 0.8630 0.3374 0.3997 0.8630 0.3374 oxydiphenylene_pyromellitide_1::H5 0.1646 0.6837 0.4595 0.1646 0.6837 0.4595 oxydiphenylene_pyromellitide_1::H6 0.1539 0.5892 0.3013 0.1539 0.5892 0.3013 oxydiphenylene_pyromellitide_1::H7 0.4823 0.8586 0.4975 0.4823 0.8586 0.4975 oxydiphenylene_pyromellitide_1::H8 0.5582 0.0065 0.5721 0.5582 0.0065 0.5721 oxydiphenylene_pyromellitide_1::H9 0.2679 0.1281 0.6307 0.2679 0.1281 0.6307 oxydiphenylene_pyromellitide_1::H10 0.1916 -0.0239 0.5564 0.1916 0.9761 0.5564 oxydiphenylene_pyromellitide_2::C1 0.5331 0.1531 0.7306 0.5331 0.1531 0.7306 oxydiphenylene_pyromellitide_2::C2 0.5419 0.2547 0.7731 0.5419 0.2547 0.7731 oxydiphenylene_pyromellitide_2::C3 0.4705 0.3151 0.7279 0.4705 0.3151 0.7279 oxydiphenylene_pyromellitide_2::C4 0.4196 0.2560 0.6507 0.4196 0.2560 0.6507 oxydiphenylene_pyromellitide_2::N1 0.4592 0.1595 0.6557 0.4592 0.1595 0.6557 oxydiphenylene_pyromellitide_2::C5 0.4553 0.4139 0.7542 0.4553 0.4139 0.7542 oxydiphenylene_pyromellitide_2::C6 0.5201 0.4497 0.8259 0.5201 0.4497 0.8259 oxydiphenylene_pyromellitide_2::C7 0.5930 0.3899 0.8692 0.5930 0.3899 0.8692 oxydiphenylene_pyromellitide_2::C8 0.6057 0.2901 0.8461 0.6057 0.2901 0.8461 oxydiphenylene_pyromellitide_2::C9 0.6563 0.4532 0.9326 0.6563 0.4532 0.9326 oxydiphenylene_pyromellitide_2::N2 0.6238 0.5525 0.9177 0.6238 0.5525 0.9177 oxydiphenylene_pyromellitide_2::C10 0.5344 0.5531 0.8619 0.5344 0.5531 0.8619 oxydiphenylene_pyromellitide_2::C11 0.6875 0.6357 0.9320 0.6875 0.6357 0.9320 oxydiphenylene_pyromellitide_2::C12 0.7621 0.6313 0.0042 0.7621 0.6313 0.0042 oxydiphenylene_pyromellitide_2::C13 0.8356 0.7035 0.0063 0.8356 0.7035 0.0063 oxydiphenylene_pyromellitide_2::C14 0.8333 0.7818 0.9389 0.8333 0.7818 0.9389 oxydiphenylene_pyromellitide_2::C15 0.7564 0.7896 0.8701 0.7564 0.7896 0.8701 oxydiphenylene_pyromellitide_2::C16 0.6836 0.7164 0.8662 0.6836 0.7164 0.8662 oxydiphenylene_pyromellitide_2::O1 0.9098 0.8519 0.9384 0.9098 0.8519 0.9384 oxydiphenylene_pyromellitide_2::C17 0.9339 0.8888 0.0315 0.9339 0.8888 0.0315 oxydiphenylene_pyromellitide_2::C18 0.0334 0.8986 0.0594 0.0334 0.8986 0.0594 oxydiphenylene_pyromellitide_2::C19 0.0570 0.9281 0.1562 0.0570 0.9281 0.1562 oxydiphenylene_pyromellitide_2::C20 0.9805 0.9503 0.2224 0.9805 0.9503 0.2224 oxydiphenylene_pyromellitide_2::C21 0.8815 0.9484 0.1905 0.8815 0.9484 0.1905 oxydiphenylene_pyromellitide_2::C22 0.8578 0.9167 0.0961 0.8578 0.9167 0.0961 oxydiphenylene_pyromellitide_2::O2 0.5764 0.0778 0.7558 0.5764 0.0778 0.7558 oxydiphenylene_pyromellitide_2::O3 0.3561 0.2840 0.5921 0.3561 0.2840 0.5921 oxydiphenylene_pyromellitide_2::O4 0.7245 0.4264 0.9858 0.7245 0.4264 0.9858 oxydiphenylene_pyromellitide_2::O5 0.4814 0.6250 0.8464 0.4814 0.6250 0.8464 oxydiphenylene_pyromellitide_2::H1 0.3986 0.4597 0.7193 0.3986 0.4597 0.7193 oxydiphenylene_pyromellitide_2::H2 0.6635 0.2450 0.8803 0.6635 0.2450 0.8803 oxydiphenylene_pyromellitide_2::H3 0.7638 0.5712 0.0577 0.7638 0.5712 0.0577 oxydiphenylene_pyromellitide_2::H4 0.8932 0.7001 0.0630 0.8932 0.7001 0.0630 oxydiphenylene_pyromellitide_2::H5 0.7530 0.8526 0.8197 0.7530 0.8526 0.8197 oxydiphenylene_pyromellitide_2::H6 0.6239 0.7231 0.8120 0.6239 0.7231 0.8120 oxydiphenylene_pyromellitide_2::H7 0.0925 0.8794 0.0076 0.0925 0.8794 0.0076 oxydiphenylene_pyromellitide_2::H8 0.1344 -0.0694 0.1798 0.1344 0.9306 0.1798 oxydiphenylene_pyromellitide_2::H9 0.8223 0.9701 0.2412 0.8223 0.9701 0.2412 oxydiphenylene_pyromellitide_2::H10 0.7806 0.9114 0.0726 0.7806 0.9114 0.0726 oxydiphenylene_pyromellitide_3::C1 0.9322 0.9144 0.3927 0.9322 0.9144 0.3927 oxydiphenylene_pyromellitide_3::C2 0.9362 0.9675 0.4878 0.9362 0.9675 0.4878 oxydiphenylene_pyromellitide_3::C3 0.0143 0.0358 0.4829 0.0143 0.0358 0.4829 oxydiphenylene_pyromellitide_3::C4 0.0501 0.0398 0.3771 0.0501 0.0398 0.3771 oxydiphenylene_pyromellitide_3::N1 0.9939 0.9662 0.3262 0.9939 0.9662 0.3262 oxydiphenylene_pyromellitide_3::C5 0.0455 0.0871 0.5671 0.0455 0.0871 0.5671 oxydiphenylene_pyromellitide_3::C6 0.9885 0.0718 0.6525 0.9885 0.0718 0.6525 oxydiphenylene_pyromellitide_3::C7 0.9022 0.0150 0.6507 0.9022 0.0150 0.6507 oxydiphenylene_pyromellitide_3::C8 0.8750 0.9569 0.5698 0.8750 0.9569 0.5698 oxydiphenylene_pyromellitide_3::C9 0.8506 0.0228 0.7468 0.8506 0.0228 0.7468 oxydiphenylene_pyromellitide_3::N2 0.9118 0.0782 0.8094 0.9118 0.0782 0.8094 oxydiphenylene_pyromellitide_3::C10 0.0035 0.1108 0.7574 0.0035 0.1108 0.7574 oxydiphenylene_pyromellitide_3::C11 0.8852 0.1094 0.9070 0.8852 0.1094 0.9070 oxydiphenylene_pyromellitide_3::C12 0.7850 0.1104 -0.0635 0.7850 0.1104 0.9365 oxydiphenylene_pyromellitide_3::C13 0.7580 0.1433 0.0308 0.7580 0.1433 0.0308 oxydiphenylene_pyromellitide_3::C14 0.8301 0.1778 0.0967 0.8301 0.1778 0.0967 oxydiphenylene_pyromellitide_3::C15 0.9300 0.1754 0.0688 0.9300 0.1754 0.0688 oxydiphenylene_pyromellitide_3::C16 0.9576 0.1406 -0.0244 0.9576 0.1406 0.9756 oxydiphenylene_pyromellitide_3::O1 0.8118 0.2056 0.1942 0.8118 0.2056 0.1942 oxydiphenylene_pyromellitide_3::C17 0.7266 0.2513 0.2274 0.7266 0.2513 0.2274 oxydiphenylene_pyromellitide_3::C18 0.6563 0.2991 0.1679 0.6563 0.2991 0.1679 oxydiphenylene_pyromellitide_3::C19 0.5771 0.3497 0.2118 0.5771 0.3497 0.2118 oxydiphenylene_pyromellitide_3::C20 0.5674 0.3528 0.3147 0.5674 0.3528 0.3147 oxydiphenylene_pyromellitide_3::C21 0.6375 0.3037 0.3741 0.6375 0.3037 0.3741 oxydiphenylene_pyromellitide_3::C22 0.7163 0.2529 0.3310 0.7163 0.2529 0.3310 oxydiphenylene_pyromellitide_3::O2 0.8869 0.8377 0.3749 0.8869 0.8377 0.3749 oxydiphenylene_pyromellitide_3::O3 0.1116 0.0945 0.3398 0.1116 0.0945 0.3398 oxydiphenylene_pyromellitide_3::O4 0.7683 0.9883 0.7655 0.7683 0.9883 0.7655 oxydiphenylene_pyromellitide_3::O5 0.1673 0.2761 0.8186 0.1673 0.2761 0.8186 oxydiphenylene_pyromellitide_3::H1 0.1096 0.1363 0.5648 0.1096 0.1363 0.5648 oxydiphenylene_pyromellitide_3::H2 0.8110 0.9073 0.5722 0.8110 0.9073 0.5722 oxydiphenylene_pyromellitide_3::H3 0.7281 0.0828 0.8863 0.7281 0.0828 0.8863 oxydiphenylene_pyromellitide_3::H4 0.6802 0.1404 0.0529 0.6802 0.1404 0.0529 oxydiphenylene_pyromellitide_3::H5 -0.0137 0.1991 0.1220 0.9863 0.1991 0.1220 oxydiphenylene_pyromellitide_3::H6 0.0361 0.1379 0.9566 0.0361 0.1379 0.9566 oxydiphenylene_pyromellitide_3::H7 0.6660 0.3020 0.0878 0.6660 0.3020 0.0878 oxydiphenylene_pyromellitide_3::H8 0.5238 0.3894 0.1654 0.5238 0.3894 0.1654 oxydiphenylene_pyromellitide_3::H9 0.6309 0.3073 0.4548 0.6309 0.3073 0.4548 oxydiphenylene_pyromellitide_3::H10 0.7719 0.2154 0.3765 0.7719 0.2154 0.3765 oxydiphenylene_pyromellitide_4::C1 0.4016 0.3992 0.4013 0.4016 0.3992 0.4013 oxydiphenylene_pyromellitide_4::C2 0.3812 0.4839 0.4717 0.3812 0.4839 0.4717 oxydiphenylene_pyromellitide_4::C3 0.4636 0.5473 0.4710 0.4636 0.5473 0.4710 oxydiphenylene_pyromellitide_4::C4 0.5336 0.5110 0.3946 0.5336 0.5110 0.3946 oxydiphenylene_pyromellitide_4::N1 0.4989 0.4181 0.3635 0.4989 0.4181 0.3635 oxydiphenylene_pyromellitide_4::C5 0.4745 0.6274 0.5354 0.4745 0.6274 0.5354 oxydiphenylene_pyromellitide_4::C6 0.3952 0.6429 0.5992 0.3952 0.6429 0.5992 oxydiphenylene_pyromellitide_4::C7 0.3095 0.5846 0.5963 0.3095 0.5846 0.5963 oxydiphenylene_pyromellitide_4::C8 0.3001 0.5027 0.5334 0.3001 0.5027 0.5334 oxydiphenylene_pyromellitide_4::C9 0.2351 0.6310 0.6638 0.2351 0.6310 0.6638 oxydiphenylene_pyromellitide_4::N2 0.2797 0.7176 0.7038 0.2797 0.7176 0.7038 oxydiphenylene_pyromellitide_4::C10 0.3805 0.7245 0.6717 0.3805 0.7245 0.6717 oxydiphenylene_pyromellitide_4::C11 0.2274 0.8010 0.7436 0.2274 0.8010 0.7436 oxydiphenylene_pyromellitide_4::C12 0.1261 0.8124 0.7235 0.1261 0.8124 0.7235 oxydiphenylene_pyromellitide_4::C13 0.0764 0.8992 0.7496 0.0764 0.8992 0.7496 oxydiphenylene_pyromellitide_4::C14 0.1287 -0.0206 0.7897 0.1287 0.9794 0.7897 oxydiphenylene_pyromellitide_4::C15 0.2274 -0.0352 0.8184 0.2274 0.9648 0.8184 oxydiphenylene_pyromellitide_4::C16 0.2762 0.8760 0.7974 0.2762 0.8760 0.7974 oxydiphenylene_pyromellitide_4::O1 0.0916 0.0751 0.8048 0.0916 0.0751 0.8048 oxydiphenylene_pyromellitide_4::C17 0.1107 0.2707 0.7465 0.1107 0.2707 0.7465 oxydiphenylene_pyromellitide_4::C18 0.0068 0.2277 0.7577 0.0068 0.2277 0.7577 oxydiphenylene_pyromellitide_4::C19 0.9329 0.2668 0.6844 0.9329 0.2668 0.6844 oxydiphenylene_pyromellitide_4::C20 0.9625 0.3198 0.6043 0.9625 0.3198 0.6043 oxydiphenylene_pyromellitide_4::C21 0.0671 0.3365 0.5838 0.0671 0.3365 0.5838 oxydiphenylene_pyromellitide_4::C22 0.1381 0.3109 0.6501 0.1381 0.3109 0.6501 oxydiphenylene_pyromellitide_4::O2 0.3497 0.3288 0.3800 0.3497 0.3288 0.3800 oxydiphenylene_pyromellitide_4::O3 0.6074 0.5525 0.3618 0.6074 0.5525 0.3618 oxydiphenylene_pyromellitide_4::O4 0.1505 0.6013 0.6795 0.1505 0.6013 0.6795 oxydiphenylene_pyromellitide_4::O5 0.4409 0.7867 0.6970 0.4409 0.7867 0.6970 oxydiphenylene_pyromellitide_4::H1 0.5394 0.6758 0.5360 0.5394 0.6758 0.5360 oxydiphenylene_pyromellitide_4::H2 0.2337 0.4568 0.5321 0.2337 0.4568 0.5321 oxydiphenylene_pyromellitide_4::H3 0.0835 0.7530 0.6895 0.0835 0.7530 0.6895 oxydiphenylene_pyromellitide_4::H4 -0.0029 0.9009 0.7377 0.9971 0.9009 0.7377 oxydiphenylene_pyromellitide_4::H5 0.2666 0.0243 0.8567 0.2666 0.0243 0.8567 oxydiphenylene_pyromellitide_4::H6 0.3534 0.8672 0.8190 0.3534 0.8672 0.8190 oxydiphenylene_pyromellitide_4::H7 0.9821 0.2499 0.8327 0.9821 0.2499 0.8327 oxydiphenylene_pyromellitide_4::H8 0.8545 0.2544 0.6994 0.8545 0.2544 0.6994 oxydiphenylene_pyromellitide_4::H9 0.0875 0.3720 0.5139 0.0875 0.3720 0.5139 oxydiphenylene_pyromellitide_4::H10 0.2162 0.3270 0.6369 0.2162 0.3270 0.6369 oxydiphenylene_pyromellitide_5::C1 0.8223 0.4359 0.5886 0.8223 0.4359 0.5886 oxydiphenylene_pyromellitide_5::C2 0.8070 0.5194 0.5207 0.8070 0.5194 0.5207 oxydiphenylene_pyromellitide_5::C3 0.8549 0.4982 0.4307 0.8549 0.4982 0.4307 oxydiphenylene_pyromellitide_5::C4 0.9134 0.4059 0.4446 0.9134 0.4059 0.4446 oxydiphenylene_pyromellitide_5::N1 0.8943 0.3739 0.5446 0.8943 0.3739 0.5446 oxydiphenylene_pyromellitide_5::C5 0.8457 0.5595 0.3479 0.8457 0.5595 0.3479 oxydiphenylene_pyromellitide_5::C6 0.7894 0.6447 0.3639 0.7894 0.6447 0.3639 oxydiphenylene_pyromellitide_5::C7 0.7506 0.6693 0.4568 0.7506 0.6693 0.4568 oxydiphenylene_pyromellitide_5::C8 0.7563 0.6073 0.5386 0.7563 0.6073 0.5386 oxydiphenylene_pyromellitide_5::C9 0.6930 0.7620 0.4476 0.6930 0.7620 0.4476 oxydiphenylene_pyromellitide_5::N2 0.6912 0.7852 0.3464 0.6912 0.7852 0.3464 oxydiphenylene_pyromellitide_5::C10 0.7498 0.7176 0.2912 0.7498 0.7176 0.2912 oxydiphenylene_pyromellitide_5::C11 0.6396 0.8682 0.3078 0.6396 0.8682 0.3078 oxydiphenylene_pyromellitide_5::C12 0.5807 0.8599 0.2228 0.5807 0.8599 0.2228 oxydiphenylene_pyromellitide_5::C13 0.5216 -0.0607 0.1923 0.5216 0.9393 0.1923 oxydiphenylene_pyromellitide_5::C14 0.5219 0.0274 0.2478 0.5219 0.0274 0.2478 oxydiphenylene_pyromellitide_5::C15 0.5842 0.0368 0.3304 0.5842 0.0368 0.3304 oxydiphenylene_pyromellitide_5::C16 0.6432 0.9581 0.3600 0.6432 0.9581 0.3600 oxydiphenylene_pyromellitide_5::O1 0.4603 0.1070 0.2336 0.4603 0.1070 0.2336 oxydiphenylene_pyromellitide_5::C17 0.4144 0.1284 0.1443 0.4144 0.1284 0.1443 oxydiphenylene_pyromellitide_5::C18 0.3262 0.1824 0.1521 0.3262 0.1824 0.1521 oxydiphenylene_pyromellitide_5::C19 0.2786 0.2129 0.0656 0.2786 0.2129 0.0656 oxydiphenylene_pyromellitide_5::C20 0.3176 0.1893 -0.0277 0.3176 0.1893 0.9723 oxydiphenylene_pyromellitide_5::C21 0.4056 0.1350 -0.0336 0.4056 0.1350 0.9664 oxydiphenylene_pyromellitide_5::C22 0.4554 0.1050 0.0520 0.4554 0.1050 0.0520 oxydiphenylene_pyromellitide_5::O2 0.7812 0.4206 0.6687 0.7812 0.4206 0.6687 oxydiphenylene_pyromellitide_5::O3 -0.0308 0.3642 0.3870 0.9692 0.3642 0.3870 oxydiphenylene_pyromellitide_5::O4 0.6517 0.8078 0.5147 0.6517 0.8078 0.5147 oxydiphenylene_pyromellitide_5::O5 0.7603 0.7190 0.2016 0.7603 0.7190 0.2016 oxydiphenylene_pyromellitide_5::H1 -0.1220 0.5411 0.2761 0.8780 0.5411 0.2761 oxydiphenylene_pyromellitide_5::H2 0.7228 0.6255 0.6100 0.7228 0.6255 0.6100 oxydiphenylene_pyromellitide_5::H3 0.5792 0.7902 0.1817 0.5792 0.7902 0.1817 oxydiphenylene_pyromellitide_5::H4 0.4730 -0.0692 0.1283 0.4730 0.9308 0.1283 oxydiphenylene_pyromellitide_5::H5 0.5831 0.1062 0.3715 0.5831 0.1062 0.3715 oxydiphenylene_pyromellitide_5::H6 0.6900 0.9651 0.4254 0.6900 0.9651 0.4254 oxydiphenylene_pyromellitide_5::H7 0.2973 0.2007 0.2255 0.2973 0.2007 0.2255 oxydiphenylene_pyromellitide_5::H8 0.2102 0.2560 0.0713 0.2102 0.2560 0.0713 oxydiphenylene_pyromellitide_5::H9 0.4366 0.1144 0.8945 0.4366 0.1144 0.8945 oxydiphenylene_pyromellitide_5::H10 0.5249 0.0641 0.0463 0.5249 0.0641 0.0463 H_head 0.8371 0.4924 0.7677 0.8371 0.4924 0.7677 H_tail 0.2792 0.2136 0.9056 0.2792 0.2136 0.9056 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- oxydiphenylene_pyromellitide_1::C1 0.697 1.453 0.093 2.244 oxydiphenylene_pyromellitide_1::C2 0.700 1.507 0.037 2.244 oxydiphenylene_pyromellitide_1::C3 0.700 1.498 0.037 2.234 oxydiphenylene_pyromellitide_1::C4 0.696 1.442 0.092 2.230 oxydiphenylene_pyromellitide_1::N1 0.973 2.267 0.027 3.267 oxydiphenylene_pyromellitide_1::C5 0.699 1.491 0.033 2.223 oxydiphenylene_pyromellitide_1::C6 0.699 1.508 0.038 2.245 oxydiphenylene_pyromellitide_1::C7 0.699 1.506 0.037 2.243 oxydiphenylene_pyromellitide_1::C8 0.696 1.490 0.033 2.219 oxydiphenylene_pyromellitide_1::C9 0.697 1.443 0.091 2.231 oxydiphenylene_pyromellitide_1::N2 0.967 2.229 0.032 3.228 oxydiphenylene_pyromellitide_1::C10 0.698 1.441 0.090 2.230 oxydiphenylene_pyromellitide_1::C11 0.682 1.490 0.047 2.219 oxydiphenylene_pyromellitide_1::C12 0.696 1.494 0.033 2.223 oxydiphenylene_pyromellitide_1::C13 0.692 1.510 0.032 2.234 oxydiphenylene_pyromellitide_1::C14 0.689 1.455 0.056 2.200 oxydiphenylene_pyromellitide_1::C15 0.695 1.510 0.032 2.238 oxydiphenylene_pyromellitide_1::C16 0.696 1.499 0.033 2.229 oxydiphenylene_pyromellitide_1::O1 1.244 2.931 0.022 4.197 oxydiphenylene_pyromellitide_1::C17 0.688 1.459 0.055 2.202 oxydiphenylene_pyromellitide_1::C18 0.696 1.504 0.032 2.232 oxydiphenylene_pyromellitide_1::C19 0.695 1.494 0.032 2.222 oxydiphenylene_pyromellitide_1::C20 0.683 1.488 0.046 2.218 oxydiphenylene_pyromellitide_1::C21 0.697 1.502 0.033 2.232 oxydiphenylene_pyromellitide_1::C22 0.699 1.513 0.033 2.245 oxydiphenylene_pyromellitide_1::O2 1.277 2.880 0.023 4.180 oxydiphenylene_pyromellitide_1::O3 1.276 2.877 0.023 4.176 oxydiphenylene_pyromellitide_1::O4 1.279 2.871 0.024 4.173 oxydiphenylene_pyromellitide_1::O5 1.278 2.875 0.024 4.177 oxydiphenylene_pyromellitide_1::H1 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_1::H2 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_1::H3 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H4 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H5 0.164 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H6 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H7 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H8 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H9 0.166 0.002 0.000 0.168 oxydiphenylene_pyromellitide_1::H10 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::C1 0.698 1.445 0.091 2.233 oxydiphenylene_pyromellitide_2::C2 0.700 1.506 0.038 2.243 oxydiphenylene_pyromellitide_2::C3 0.700 1.511 0.038 2.249 oxydiphenylene_pyromellitide_2::C4 0.698 1.451 0.092 2.241 oxydiphenylene_pyromellitide_2::N1 0.966 2.235 0.032 3.234 oxydiphenylene_pyromellitide_2::C5 0.696 1.492 0.033 2.221 oxydiphenylene_pyromellitide_2::C6 0.700 1.508 0.038 2.246 oxydiphenylene_pyromellitide_2::C7 0.701 1.511 0.038 2.250 oxydiphenylene_pyromellitide_2::C8 0.697 1.491 0.033 2.221 oxydiphenylene_pyromellitide_2::C9 0.698 1.448 0.091 2.237 oxydiphenylene_pyromellitide_2::N2 0.965 2.225 0.031 3.222 oxydiphenylene_pyromellitide_2::C10 0.696 1.443 0.090 2.229 oxydiphenylene_pyromellitide_2::C11 0.682 1.480 0.046 2.208 oxydiphenylene_pyromellitide_2::C12 0.697 1.502 0.033 2.231 oxydiphenylene_pyromellitide_2::C13 0.697 1.508 0.033 2.238 oxydiphenylene_pyromellitide_2::C14 0.689 1.453 0.054 2.196 oxydiphenylene_pyromellitide_2::C15 0.698 1.507 0.032 2.237 oxydiphenylene_pyromellitide_2::C16 0.694 1.496 0.032 2.223 oxydiphenylene_pyromellitide_2::O1 1.248 2.912 0.021 4.181 oxydiphenylene_pyromellitide_2::C17 0.689 1.451 0.055 2.195 oxydiphenylene_pyromellitide_2::C18 0.694 1.499 0.031 2.225 oxydiphenylene_pyromellitide_2::C19 0.694 1.489 0.032 2.215 oxydiphenylene_pyromellitide_2::C20 0.682 1.485 0.046 2.212 oxydiphenylene_pyromellitide_2::C21 0.699 1.501 0.033 2.233 oxydiphenylene_pyromellitide_2::C22 0.698 1.512 0.033 2.243 oxydiphenylene_pyromellitide_2::O2 1.282 2.869 0.025 4.175 oxydiphenylene_pyromellitide_2::O3 1.278 2.882 0.024 4.184 oxydiphenylene_pyromellitide_2::O4 1.280 2.877 0.024 4.181 oxydiphenylene_pyromellitide_2::O5 1.279 2.874 0.024 4.176 oxydiphenylene_pyromellitide_2::H1 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_2::H2 0.161 0.002 0.000 0.164 oxydiphenylene_pyromellitide_2::H3 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::H4 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::H5 0.161 0.002 0.000 0.164 oxydiphenylene_pyromellitide_2::H6 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_2::H7 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_2::H8 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_2::H9 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_2::H10 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::C1 0.700 1.455 0.092 2.247 oxydiphenylene_pyromellitide_3::C2 0.701 1.520 0.039 2.260 oxydiphenylene_pyromellitide_3::C3 0.697 1.497 0.037 2.231 oxydiphenylene_pyromellitide_3::C4 0.695 1.434 0.090 2.219 oxydiphenylene_pyromellitide_3::N1 0.966 2.232 0.032 3.229 oxydiphenylene_pyromellitide_3::C5 0.694 1.491 0.033 2.218 oxydiphenylene_pyromellitide_3::C6 0.698 1.494 0.037 2.229 oxydiphenylene_pyromellitide_3::C7 0.703 1.519 0.039 2.261 oxydiphenylene_pyromellitide_3::C8 0.697 1.496 0.033 2.226 oxydiphenylene_pyromellitide_3::C9 0.696 1.459 0.093 2.248 oxydiphenylene_pyromellitide_3::N2 0.961 2.218 0.030 3.209 oxydiphenylene_pyromellitide_3::C10 0.657 1.365 0.059 2.080 oxydiphenylene_pyromellitide_3::C11 0.680 1.472 0.045 2.197 oxydiphenylene_pyromellitide_3::C12 0.695 1.497 0.032 2.223 oxydiphenylene_pyromellitide_3::C13 0.693 1.506 0.032 2.232 oxydiphenylene_pyromellitide_3::C14 0.686 1.452 0.054 2.192 oxydiphenylene_pyromellitide_3::C15 0.695 1.501 0.032 2.229 oxydiphenylene_pyromellitide_3::C16 0.694 1.494 0.032 2.221 oxydiphenylene_pyromellitide_3::O1 1.245 2.922 0.021 4.188 oxydiphenylene_pyromellitide_3::C17 0.686 1.447 0.055 2.188 oxydiphenylene_pyromellitide_3::C18 0.693 1.505 0.031 2.229 oxydiphenylene_pyromellitide_3::C19 0.697 1.487 0.033 2.217 oxydiphenylene_pyromellitide_3::C20 0.680 1.482 0.046 2.208 oxydiphenylene_pyromellitide_3::C21 0.696 1.492 0.033 2.221 oxydiphenylene_pyromellitide_3::C22 0.694 1.504 0.032 2.230 oxydiphenylene_pyromellitide_3::O2 1.276 2.887 0.023 4.186 oxydiphenylene_pyromellitide_3::O3 1.280 2.869 0.024 4.173 oxydiphenylene_pyromellitide_3::O4 1.277 2.886 0.023 4.186 oxydiphenylene_pyromellitide_3::O5 1.278 2.867 0.022 4.167 oxydiphenylene_pyromellitide_3::H1 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_3::H2 0.161 0.002 0.000 0.163 oxydiphenylene_pyromellitide_3::H3 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_3::H4 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_3::H5 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H6 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H7 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H8 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H9 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_3::H10 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::C1 0.695 1.432 0.090 2.218 oxydiphenylene_pyromellitide_4::C2 0.697 1.492 0.036 2.226 oxydiphenylene_pyromellitide_4::C3 0.700 1.508 0.038 2.246 oxydiphenylene_pyromellitide_4::C4 0.700 1.452 0.092 2.245 oxydiphenylene_pyromellitide_4::N1 0.965 2.233 0.032 3.229 oxydiphenylene_pyromellitide_4::C5 0.696 1.494 0.033 2.223 oxydiphenylene_pyromellitide_4::C6 0.702 1.511 0.038 2.250 oxydiphenylene_pyromellitide_4::C7 0.698 1.505 0.037 2.241 oxydiphenylene_pyromellitide_4::C8 0.695 1.483 0.032 2.211 oxydiphenylene_pyromellitide_4::C9 0.695 1.437 0.089 2.221 oxydiphenylene_pyromellitide_4::N2 0.963 2.219 0.031 3.212 oxydiphenylene_pyromellitide_4::C10 0.697 1.443 0.091 2.231 oxydiphenylene_pyromellitide_4::C11 0.681 1.478 0.045 2.203 oxydiphenylene_pyromellitide_4::C12 0.697 1.502 0.033 2.232 oxydiphenylene_pyromellitide_4::C13 0.694 1.510 0.033 2.237 oxydiphenylene_pyromellitide_4::C14 0.685 1.444 0.053 2.183 oxydiphenylene_pyromellitide_4::C15 0.695 1.501 0.032 2.228 oxydiphenylene_pyromellitide_4::C16 0.695 1.490 0.032 2.217 oxydiphenylene_pyromellitide_4::O1 1.251 2.902 0.019 4.172 oxydiphenylene_pyromellitide_4::C17 0.703 1.435 0.077 2.215 oxydiphenylene_pyromellitide_4::C18 0.674 1.494 0.031 2.199 oxydiphenylene_pyromellitide_4::C19 0.696 1.477 0.031 2.204 oxydiphenylene_pyromellitide_4::C20 0.683 1.484 0.047 2.214 oxydiphenylene_pyromellitide_4::C21 0.702 1.480 0.033 2.215 oxydiphenylene_pyromellitide_4::C22 0.704 1.502 0.031 2.238 oxydiphenylene_pyromellitide_4::O2 1.281 2.870 0.025 4.176 oxydiphenylene_pyromellitide_4::O3 1.276 2.886 0.023 4.185 oxydiphenylene_pyromellitide_4::O4 1.276 2.879 0.023 4.178 oxydiphenylene_pyromellitide_4::O5 1.281 2.875 0.024 4.180 oxydiphenylene_pyromellitide_4::H1 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_4::H2 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H3 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H4 0.167 0.002 0.000 0.169 oxydiphenylene_pyromellitide_4::H5 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H6 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H7 0.159 0.002 0.000 0.161 oxydiphenylene_pyromellitide_4::H8 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H9 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H10 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::C1 0.700 1.444 0.090 2.234 oxydiphenylene_pyromellitide_5::C2 0.700 1.518 0.038 2.257 oxydiphenylene_pyromellitide_5::C3 0.698 1.505 0.037 2.240 oxydiphenylene_pyromellitide_5::C4 0.698 1.435 0.090 2.223 oxydiphenylene_pyromellitide_5::N1 0.966 2.227 0.031 3.225 oxydiphenylene_pyromellitide_5::C5 0.695 1.487 0.033 2.214 oxydiphenylene_pyromellitide_5::C6 0.701 1.501 0.037 2.239 oxydiphenylene_pyromellitide_5::C7 0.703 1.513 0.038 2.254 oxydiphenylene_pyromellitide_5::C8 0.697 1.496 0.033 2.227 oxydiphenylene_pyromellitide_5::C9 0.698 1.450 0.091 2.240 oxydiphenylene_pyromellitide_5::N2 0.966 2.244 0.033 3.242 oxydiphenylene_pyromellitide_5::C10 0.699 1.443 0.092 2.233 oxydiphenylene_pyromellitide_5::C11 0.682 1.492 0.047 2.220 oxydiphenylene_pyromellitide_5::C12 0.695 1.493 0.033 2.220 oxydiphenylene_pyromellitide_5::C13 0.692 1.505 0.032 2.228 oxydiphenylene_pyromellitide_5::C14 0.687 1.454 0.057 2.198 oxydiphenylene_pyromellitide_5::C15 0.698 1.510 0.032 2.240 oxydiphenylene_pyromellitide_5::C16 0.696 1.501 0.033 2.230 oxydiphenylene_pyromellitide_5::O1 1.247 2.925 0.022 4.195 oxydiphenylene_pyromellitide_5::C17 0.688 1.453 0.055 2.195 oxydiphenylene_pyromellitide_5::C18 0.697 1.501 0.032 2.230 oxydiphenylene_pyromellitide_5::C19 0.696 1.487 0.033 2.216 oxydiphenylene_pyromellitide_5::C20 0.696 1.498 0.033 2.227 oxydiphenylene_pyromellitide_5::C21 0.695 1.492 0.033 2.220 oxydiphenylene_pyromellitide_5::C22 0.693 1.509 0.032 2.234 oxydiphenylene_pyromellitide_5::O2 1.274 2.888 0.023 4.185 oxydiphenylene_pyromellitide_5::O3 1.281 2.869 0.024 4.174 oxydiphenylene_pyromellitide_5::O4 1.276 2.879 0.023 4.178 oxydiphenylene_pyromellitide_5::O5 1.280 2.880 0.024 4.184 oxydiphenylene_pyromellitide_5::H1 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_5::H2 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::H3 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_5::H4 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_5::H5 0.164 0.002 0.000 0.167 oxydiphenylene_pyromellitide_5::H6 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_5::H7 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::H8 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_5::H9 0.166 0.002 0.000 0.169 oxydiphenylene_pyromellitide_5::H10 0.165 0.002 0.000 0.168 H_head 0.153 0.004 0.000 0.157 H_tail 0.164 0.002 0.000 0.166 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 1.024 eV. The valence band (#346) maximum is located near (0.00 0.00 0.00), at -0.136 eV with respect to the Fermi level. The conduction band (#347) minimum is located near (0.00 0.00 0.00), at 0.888 eV with respect to the Fermi level. The center of the gap is located at 0.376138 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. ------------------------------------------------------------------------ --------- Stress (MPa) --------- Strain Amount Unstrained Strained Change ---------- ------ ---------- ---------- ---------- unstrained +e1 0.500% 1258 1305 47 -e1 0.500% 1258 1245 -13 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e2 VASP.out or 0.005_+e2 OSZICAR.out. +e2 0.500% 1000 1043 42 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e2 VASP.out or 0.005_-e2 OSZICAR.out. -e2 0.500% 1000 924 -76 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e3 VASP.out or 0.005_+e3 OSZICAR.out. +e3 0.500% 1177 1213 37 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out. -e3 0.500% 1177 1127 -50 -e4 0.500% 89 -37 -126 -e5 0.500% -274 -357 -83 +e6 0.500% -121 -7 114 -e6 0.500% -121 -208 -87 ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= The following tasks encountered warnings: 30078 0.005_+e2 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e2 VASP.out or 0.005_+e2 OSZICAR.out. 30079 0.005_-e2 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e2 VASP.out or 0.005_-e2 OSZICAR.out. 30080 0.005_+e3 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e3 VASP.out or 0.005_+e3 OSZICAR.out. 30081 0.005_-e3 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out. If no errors occurred this job continues despite of these warnings. ========================================================= ========================================================= The following tasks encountered errors: 30082 0.005_+e4 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out. 30084 0.005_+e5 WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out. An error occurred running VASP 6: This job cannot continue due to errors in the tasks If you had problems with e.g. a machine crashing and killing a task, you may be able to 'restart', having it rerun the listed tasks. This job cannot continue due to errors in the tasks If you had problems with e.g. a machine crashing and killing a task, you may be able to 'restart', having it rerun the listed tasks. while executing "error "This job cannot continue due to errors in the tasks\n If you had problems with e.g. a machine crashing and killing\n a task, you may be able to..." (object "::batch0" method "::VASP6::Batch::stiffness" body line 1) invoked from within "$this stiffness" (object "::batch0" method "::VASP6::Batch::run" body line 108) invoked from within "$VASP run" Entire job completed on Mon 30 June 2025 at 21:41:38 CST after 7508 s (2:05:08) and running 13 tasks.