vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2022-02-05T10:00:51.000 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 -27.1612 -21.3756 -17.9861 -13.8938 -13.1440 -11.1339 -10.6512 -9.7301 -9.4635 -9.2476 -6.5764 -5.9315 -1.1984 -0.4425 -0.3616 0.0898 0.1403 0.2469 0.3186 0.3469 0.4418 0.5076 0.6013 1.1309 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 0.079731 -0.040011 -0.021151 -0.013660 0.265287 0.041501 -0.147378 0.068721 0.044549 -0.050042 -0.283086 0.133016 -0.147510 -0.239611 -0.175627 -0.403095 0.243361 0.128600 0.293799 0.487029 0.019518 -0.054158 -1.235846 -0.133813 0.442312 0.734157 -0.036592 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 -49.95497252 -49.95497252 -49.95497252 -5.7406 0.2659560E-04 20.0 20.0 20.0 90.0 90.0 90.0 54.0275