vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2022-02-05T10:20:54.000 20.0 20.0 20.0 90.0 90.0 90.0 78.0489 0 1 450 0.1E-04 -.2E-01 2 0.1500 0.0 36.0000 -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 N 08Apr2002|PAW_PBE O 08Apr2002 H C N O 1.00 12.01 14.00 16.00 1.00 4.00 5.00 6.00 9 4 1 1 K-POINTS 0 Gamma 1 1 1 0 0 0 1 1 -27.1218 -21.4223 -19.5048 -16.8743 -15.5385 -13.3475 -12.9078 -11.3560 -11.1141 -10.4048 -9.8723 -9.4825 -9.2105 -8.3693 -8.1992 -8.1186 -6.4835 -5.9034 -1.1962 -0.4699 -0.3579 0.0599 0.0750 0.1252 0.2729 0.3379 0.4575 0.5071 0.5183 0.5729 0.6000 0.6305 0.6694 0.6876 0.7102 0.9058 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 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 0.00000 0.00000 0.00000 0.086180 -0.014100 -0.002955 -0.115688 0.122211 0.106906 0.074671 0.051202 0.117472 -0.015673 -0.193525 -0.031329 -0.049972 0.133485 -0.023469 0.018863 -0.093701 -0.275629 0.182990 -0.063862 -0.047814 -0.113690 -0.126987 -0.031962 -0.063744 0.088925 0.147276 -0.534147 0.095521 0.012073 -0.014795 0.592054 0.508946 -0.153992 0.111967 -0.140777 0.231581 -0.193460 -0.041448 0.238441 -1.280654 -0.470797 0.228975 0.770925 0.173506 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 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 0.000000000 0.000000000 0.000000000 -83.17086882 -83.17086882 -83.17086882 -5.6959 0.6975085E-04 20.0 20.0 20.0 90.0 90.0 90.0 78.0489