vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2022-02-05T09:59:15.000 20.0 20.0 20.0 90.0 90.0 90.0 42.0168 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 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 3 1 1 1 K-POINTS 0 Gamma 1 1 1 0 0 0 1 1 -27.4568 -21.3929 -15.1525 -13.1200 -11.4497 -10.1117 -10.0384 -6.8010 -6.4277 -1.6765 -0.5962 -0.1179 0.0748 0.2460 0.3036 0.3095 0.3387 0.4197 0.5391 0.5446 0.6060 0.6571 0.6957 0.8513 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 -0.013058 0.195586 0.101195 0.098201 0.476923 0.053451 0.038412 -0.004461 -0.058357 -0.156770 -0.081160 0.194793 -0.176357 -1.168606 -0.228416 0.209572 0.581718 -0.062665 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 -33.13580814 -33.13580814 -33.13580814 -6.2316 0.1356762E-04 20.0 20.0 20.0 90.0 90.0 90.0 42.0168