vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2021-10-27T13:10:17.000 20.0 20.0 20.0 90.0 90.0 90.0 40.0208 0 1 450 0.1E-04 -.2E-01 2 0.1500 0.0 18.0000 -1.0000 0 0.03 F 0 PE 8 0 false F 0.0000 2 PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002 H C O 1.00 12.01 16.00 1.00 4.00 6.00 4 2 1 K-POINTS 0 Gamma 1 1 1 0 0 0 1 1 -26.1468 -18.7965 -14.3874 -11.6578 -11.1320 -10.5332 -9.6025 -9.0138 -5.9058 -2.1627 -0.5304 0.0005 0.0579 0.1780 0.2571 0.3294 0.3638 0.4676 0.5108 0.5211 0.5712 0.6826 0.6892 0.7116 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.027474 -0.208899 -0.289904 -0.166480 0.091608 0.020866 0.076141 -0.370758 -0.070971 0.475704 -0.086338 -0.139820 0.039862 0.236170 0.413056 -0.631903 0.675238 0.159317 0.234151 -0.337021 -0.092545 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -39.16156149 -39.16156149 -39.16156149 -5.7131 0.1654800E-04 20.0 20.0 20.0 90.0 90.0 90.0 40.0208