[Fri Jul 25 19:53:27 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 VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) 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 'accurate' 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 2x2x2 mesh. This corresponds to actual k-spacings of 0.348 x 0.348 x 0.348 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 F PAW_PBE F 08Apr2002 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 8 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= 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 VASP.out or OSZICAR.out. ========================================================= ========================================================= VASP energy: -320.300606 eV for C18O2F36H2 cell Initial VASP energy: -228.696030 eV for C18O2F36H2 cell Relaxation energy: -91.604576 eV gained after 100 optimization steps. Electronic contributions: Empirical Formula Cell C9OF18H (C9OF18H)2 ----------------- ----------------- VASP Energy -160.150303 -320.300606 eV = -15452.151 -30904.303 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.039610 b 9.039610 c 9.039610 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 738.667735 Ang^3 Density: 2.100 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: -6.063 GPa = -60.633 kbar XX YY ZZ YZ XZ XY Stress: 3.741 7.078 7.370 1.139 -0.054 -0.445 GPa = 37.414 70.782 73.703 11.389 -0.537 -4.454 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 ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 0.3482 0.5124 0.7803 0.3751 0.5633 0.8531 Untitled_1::C2 0.2062 0.6110 0.7965 0.2455 0.6646 0.9119 Untitled_1::F1 0.3636 0.4041 0.9034 0.4094 0.4780 0.9740 Untitled_1::F2 0.4682 0.6254 0.7817 0.4791 0.6689 0.8283 Untitled_1::F3 0.2275 0.7455 0.7039 0.2134 0.7659 0.8055 Untitled_1::O 0.1916 0.6656 0.9542 0.3031 0.7548 0.0293 Untitled_1::C3 0.2580 0.5566 0.0611 0.3108 0.7036 0.1711 Untitled_1::F4 0.1772 0.4133 0.0513 0.2084 0.5962 0.1995 Untitled_1::F5 0.2453 0.6160 0.2145 0.2869 0.8178 0.2637 Untitled_1::F6 0.4171 0.5331 0.0249 0.4469 0.6483 0.2029 Untitled_2::C1 0.2368 0.5129 0.5303 0.2710 0.4542 0.5841 Untitled_2::C2 0.3504 0.4361 0.6253 0.3911 0.4473 0.7071 Untitled_2::F1 0.2638 0.4827 0.3704 0.3363 0.4246 0.4510 Untitled_2::F2 0.2520 0.6719 0.5639 0.2220 0.5959 0.5758 Untitled_2::F3 0.5002 0.4370 0.5563 0.5163 0.4898 0.6361 Untitled_2::O 0.2887 0.2835 0.6394 0.4073 0.3028 0.7637 Untitled_2::C3 0.4116 0.1778 0.6739 0.4913 0.1888 0.7052 Untitled_2::F4 0.5430 0.2141 0.5810 0.5599 0.2222 0.5774 Untitled_2::F5 0.3625 0.0238 0.6418 0.4062 0.0687 0.6795 Untitled_2::F6 0.4517 0.1907 0.8331 0.5914 0.1488 0.8088 Untitled_3::C1 0.0648 0.3889 0.7502 0.0952 0.2875 0.7571 Untitled_3::C2 0.0770 0.4545 0.5804 0.1392 0.3390 0.5944 Untitled_3::F1 0.1502 0.2484 0.7426 0.1524 0.1505 0.7746 Untitled_3::F2 0.1398 0.4726 0.8730 0.1647 0.3827 0.8532 Untitled_3::F3 0.0524 0.3217 0.4861 0.1856 0.2161 0.5216 Untitled_3::F4 0.9596 0.5573 0.5336 0.0254 0.3991 0.5186 Untitled_4::C1 0.8113 0.4345 0.9160 0.8777 0.3987 0.9427 Untitled_4::C2 0.9013 0.3347 0.7979 0.9320 0.2766 0.8198 Untitled_4::F1 0.6776 0.3501 0.9629 0.7741 0.3213 0.0214 Untitled_4::F2 0.9098 0.4522 0.0469 0.9892 0.4300 0.0393 Untitled_4::F3 0.9259 0.1913 0.8755 0.9324 0.1486 0.9009 Untitled_4::F4 0.8124 0.2957 0.6646 0.8350 0.2569 0.7098 Untitled_5::C1 0.8895 0.6853 0.8191 0.8181 0.6841 0.8163 Untitled_5::C2 0.7604 0.5942 0.8682 0.7838 0.5459 0.9161 Untitled_5::F1 0.8507 0.8448 0.8110 0.7166 0.7905 0.8456 Untitled_5::F2 0.0092 0.6592 0.9288 -0.0492 0.7386 0.8608 Untitled_5::F3 0.6850 0.6683 0.9946 0.7679 0.6036 0.0553 Untitled_5::F4 0.6557 0.5803 0.7426 0.6533 0.4876 0.8718 Untitled_6::C1 0.8245 0.6793 0.5507 0.7208 0.7264 0.5294 Untitled_6::C2 0.9361 0.6262 0.6724 0.8234 0.6478 0.6453 Untitled_6::F1 0.8745 0.6233 0.4034 0.7151 0.6348 0.4096 Untitled_6::F2 0.6731 0.6216 0.5792 0.5812 0.7459 0.5798 Untitled_6::F3 0.9356 0.4627 0.6768 0.7948 0.5008 0.6323 Untitled_6::F4 0.0833 0.6853 0.6322 -0.0349 0.6700 0.6003 Untitled_7::C1 0.9806 0.9082 0.5286 0.9244 0.9065 0.4072 Untitled_7::C2 0.8211 0.8497 0.5445 0.7699 0.8825 0.4786 Untitled_7::F1 0.0679 0.8619 0.6603 0.0298 0.9164 0.5154 Untitled_7::F2 0.0503 0.8458 0.3930 -0.0417 0.7914 0.3162 Untitled_7::F3 0.7547 0.9083 0.6833 0.7600 0.9726 0.6000 Untitled_7::F4 0.7282 0.8979 0.4173 0.6647 0.9231 0.3783 Untitled_8::C1 0.9004 0.1285 0.3791 0.8347 0.0881 0.1889 Untitled_8::C2 0.9813 0.0778 0.5198 0.9330 0.0543 0.3224 Untitled_8::F1 0.9762 0.0649 0.2472 0.8132 -0.0361 0.1049 Untitled_8::F2 0.7444 0.0765 0.3830 0.7007 0.1468 0.2258 Untitled_8::F3 0.1373 0.1308 0.5149 0.0754 0.0654 0.2699 Untitled_8::F4 0.9075 0.1400 0.6532 0.9100 0.1650 0.4228 H_head 0.1068 0.5540 0.7590 0.1471 0.6061 0.9512 H_tail 0.9026 0.2488 0.3725 0.8963 0.1696 0.1258 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 -0.0042 0.0030 0.0226 -0.0378 0.0271 0.2040 Untitled_1::C2 0.0000 0.0149 -0.0126 0.0001 0.1349 -0.1138 Untitled_1::F1 0.0024 0.0065 -0.0107 0.0221 0.0589 -0.0964 Untitled_1::F2 -0.0073 -0.0092 -0.0049 -0.0662 -0.0829 -0.0447 Untitled_1::F3 -0.0025 0.0064 -0.0057 -0.0228 0.0578 -0.0514 Untitled_1::O -0.0035 -0.0198 -0.0190 -0.0313 -0.1790 -0.1718 Untitled_1::C3 0.0077 -0.0127 0.0065 0.0696 -0.1144 0.0588 Untitled_1::F4 0.0079 0.0030 0.0072 0.0718 0.0269 0.0651 Untitled_1::F5 -0.0037 0.0099 -0.0008 -0.0335 0.0899 -0.0069 Untitled_1::F6 -0.0112 0.0023 0.0135 -0.1011 0.0208 0.1217 Untitled_2::C1 0.0109 -0.0024 -0.0130 0.0981 -0.0214 -0.1178 Untitled_2::C2 0.0168 0.0038 0.0115 0.1520 0.0347 0.1039 Untitled_2::F1 0.0039 -0.0072 0.0044 0.0353 -0.0649 0.0401 Untitled_2::F2 -0.0124 -0.0060 0.0092 -0.1121 -0.0538 0.0831 Untitled_2::F3 -0.0045 0.0007 0.0045 -0.0408 0.0064 0.0408 Untitled_2::O 0.0010 0.0105 -0.0014 0.0094 0.0953 -0.0123 Untitled_2::C3 0.0014 -0.0219 -0.0087 0.0129 -0.1982 -0.0784 Untitled_2::F4 0.0106 0.0075 0.0005 0.0956 0.0680 0.0043 Untitled_2::F5 -0.0037 0.0070 0.0070 -0.0331 0.0628 0.0629 Untitled_2::F6 -0.0028 0.0025 0.0039 -0.0249 0.0230 0.0356 Untitled_3::C1 -0.0020 -0.0186 0.0164 -0.0183 -0.1678 0.1483 Untitled_3::C2 0.0023 -0.0082 -0.0005 0.0206 -0.0741 -0.0048 Untitled_3::F1 0.0052 0.0126 0.0080 0.0471 0.1137 0.0721 Untitled_3::F2 -0.0014 -0.0044 -0.0051 -0.0127 -0.0398 -0.0459 Untitled_3::F3 -0.0076 -0.0031 -0.0034 -0.0683 -0.0283 -0.0310 Untitled_3::F4 -0.0080 0.0032 -0.0016 -0.0719 0.0286 -0.0149 Untitled_4::C1 -0.0132 0.0020 -0.0016 -0.1191 0.0182 -0.0148 Untitled_4::C2 0.0120 0.0164 0.0220 0.1087 0.1478 0.1991 Untitled_4::F1 0.0010 0.0040 -0.0013 0.0092 0.0363 -0.0122 Untitled_4::F2 -0.0011 -0.0084 0.0046 -0.0103 -0.0758 0.0416 Untitled_4::F3 -0.0029 0.0036 -0.0103 -0.0262 0.0325 -0.0928 Untitled_4::F4 -0.0177 0.0004 -0.0155 -0.1598 0.0039 -0.1398 Untitled_5::C1 0.0021 0.0087 -0.0066 0.0192 0.0789 -0.0594 Untitled_5::C2 -0.0259 -0.0195 0.0033 -0.2342 -0.1766 0.0294 maximum gradient = 0.2948 Untitled_5::F1 0.0062 -0.0088 0.0014 0.0565 -0.0800 0.0126 Untitled_5::F2 0.0062 -0.0005 0.0011 0.0558 -0.0049 0.0103 Untitled_5::F3 0.0016 -0.0030 -0.0086 0.0148 -0.0268 -0.0778 Untitled_5::F4 0.0299 0.0054 0.0007 0.2702 0.0485 0.0066 Untitled_6::C1 0.0132 0.0036 -0.0044 0.1190 0.0325 -0.0400 Untitled_6::C2 -0.0025 -0.0010 0.0073 -0.0227 -0.0086 0.0663 Untitled_6::F1 0.0087 0.0061 -0.0048 0.0789 0.0554 -0.0431 Untitled_6::F2 -0.0044 0.0122 0.0058 -0.0398 0.1099 0.0524 Untitled_6::F3 -0.0019 0.0038 -0.0113 -0.0174 0.0343 -0.1020 Untitled_6::F4 -0.0164 -0.0039 -0.0008 -0.1478 -0.0356 -0.0069 Untitled_7::C1 0.0102 0.0049 0.0109 0.0925 0.0447 0.0985 Untitled_7::C2 -0.0120 0.0041 0.0168 -0.1082 0.0369 0.1515 Untitled_7::F1 0.0051 0.0058 -0.0032 0.0457 0.0528 -0.0290 Untitled_7::F2 -0.0019 0.0015 -0.0080 -0.0169 0.0134 -0.0727 Untitled_7::F3 0.0020 0.0007 -0.0031 0.0184 0.0062 -0.0278 Untitled_7::F4 0.0003 0.0006 0.0051 0.0028 0.0050 0.0460 Untitled_8::C1 -0.0066 -0.0113 -0.0052 -0.0593 -0.1022 -0.0473 Untitled_8::C2 0.0028 0.0116 -0.0047 0.0253 0.1052 -0.0425 Untitled_8::F1 -0.0055 -0.0090 -0.0012 -0.0498 -0.0811 -0.0113 Untitled_8::F2 -0.0007 -0.0057 0.0074 -0.0065 -0.0512 0.0669 Untitled_8::F3 0.0056 -0.0070 0.0022 0.0507 -0.0629 0.0195 Untitled_8::F4 -0.0092 0.0020 -0.0016 -0.0832 0.0181 -0.0148 H_head 0.0143 0.0024 -0.0174 0.1294 0.0220 -0.1569 H_tail 0.0049 -0.0023 -0.0067 0.0444 -0.0208 -0.0603 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.669 1.290 0.076 2.035 Untitled_1::C2 0.670 1.354 0.069 2.093 Untitled_1::F1 1.484 3.725 0.012 5.220 Untitled_1::F2 1.485 3.734 0.012 5.232 Untitled_1::F3 1.481 3.730 0.012 5.222 Untitled_1::O 1.255 2.925 0.020 4.200 Untitled_1::C3 0.636 1.290 0.135 2.062 Untitled_1::F4 1.482 3.729 0.011 5.222 Untitled_1::F5 1.483 3.730 0.012 5.225 Untitled_1::F6 1.483 3.728 0.012 5.223 Untitled_2::C1 0.667 1.339 0.082 2.088 Untitled_2::C2 0.665 1.315 0.073 2.053 Untitled_2::F1 1.484 3.720 0.012 5.216 Untitled_2::F2 1.484 3.726 0.012 5.222 Untitled_2::F3 1.485 3.736 0.013 5.233 Untitled_2::O 1.245 2.950 0.019 4.213 Untitled_2::C3 0.634 1.286 0.136 2.056 Untitled_2::F4 1.484 3.732 0.012 5.228 Untitled_2::F5 1.484 3.730 0.012 5.226 Untitled_2::F6 1.483 3.732 0.012 5.227 Untitled_3::C1 0.669 1.323 0.079 2.071 Untitled_3::C2 0.665 1.331 0.083 2.079 Untitled_3::F1 1.486 3.724 0.013 5.223 Untitled_3::F2 1.484 3.741 0.011 5.236 Untitled_3::F3 1.485 3.725 0.012 5.222 Untitled_3::F4 1.484 3.730 0.012 5.227 Untitled_4::C1 0.668 1.298 0.076 2.042 Untitled_4::C2 0.665 1.314 0.082 2.061 Untitled_4::F1 1.486 3.727 0.012 5.226 Untitled_4::F2 1.484 3.725 0.012 5.221 Untitled_4::F3 1.485 3.724 0.012 5.221 Untitled_4::F4 1.484 3.734 0.013 5.232 Untitled_5::C1 0.666 1.335 0.083 2.083 Untitled_5::C2 0.668 1.324 0.081 2.073 Untitled_5::F1 1.485 3.723 0.012 5.220 Untitled_5::F2 1.484 3.728 0.012 5.224 Untitled_5::F3 1.484 3.716 0.012 5.212 Untitled_5::F4 1.485 3.745 0.013 5.243 Untitled_6::C1 0.667 1.346 0.084 2.096 Untitled_6::C2 0.669 1.339 0.082 2.090 Untitled_6::F1 1.484 3.720 0.012 5.215 Untitled_6::F2 1.484 3.728 0.012 5.225 Untitled_6::F3 1.486 3.735 0.012 5.233 Untitled_6::F4 1.486 3.730 0.012 5.228 Untitled_7::C1 0.666 1.349 0.082 2.098 Untitled_7::C2 0.669 1.347 0.081 2.098 Untitled_7::F1 1.483 3.723 0.012 5.218 Untitled_7::F2 1.483 3.723 0.012 5.217 Untitled_7::F3 1.483 3.722 0.011 5.217 Untitled_7::F4 1.485 3.722 0.012 5.219 Untitled_8::C1 0.672 1.375 0.080 2.127 Untitled_8::C2 0.671 1.354 0.081 2.106 Untitled_8::F1 1.480 3.725 0.011 5.216 Untitled_8::F2 1.481 3.727 0.011 5.219 Untitled_8::F3 1.483 3.719 0.011 5.213 Untitled_8::F4 1.483 3.728 0.011 5.222 H_head 0.167 0.002 0.000 0.170 H_tail 0.171 0.003 0.000 0.174 Analysis of the electronic structure: The system is an insulator with an indirect gap of 6.097 eV. The valence band (#169) maximum is located near (0.00 0.00 0.50), at -0.148 eV with respect to the Fermi level. The conduction band (#170) minimum is located near (0.00 0.50 0.50), at 5.950 eV with respect to the Fermi level. The center of the gap is located at 2.900896 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 25 July 2025 at 20:48:51 CST after 3323 s (0:55:23) Entire job completed on Fri 25 July 2025 at 20:48:51 CST after 3323 s (0:55:23) and running 1 tasks.