vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2022-02-05T09:01:12.000 20.0 20.0 20.0 90.0 90.0 90.0 54.0275 0 1 450 0.1E-04 -.2E-01 2 0.1500 0.0 24.0000 -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 5 2 1 1 K-POINTS 0 Gamma 1 1 1 0 0 0 1 1 -25.8231 -22.5933 -18.3842 -14.6339 -13.3865 -11.4362 -11.0797 -9.7638 -9.4959 -8.9454 -6.4903 -5.6806 -0.8536 -0.6356 -0.0635 0.0445 0.1873 0.2616 0.3355 0.3677 0.4699 0.4852 0.6071 0.6631 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 0.119718 0.019682 -0.027915 -0.053116 -0.066928 0.081105 -0.052749 0.020515 -0.144825 -0.024298 -0.235864 0.148489 -0.046850 -0.199556 -0.121234 0.149560 -0.184820 0.028619 -0.296981 0.062313 0.249155 0.321051 -0.001248 0.191460 -0.116336 0.585907 -0.404854 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 -52.15327434 -52.15327434 -52.15327434 -5.4784 0.2062998E-05 20.0 20.0 20.0 90.0 90.0 90.0 54.0275