vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2021-11-26T16:07:52.000 20.0 20.0 20.0 90.0 90.0 90.0 56.0864 0 1 450 0.1E-04 -.2E-01 2 0.1500 0.0 20.0000 -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 S 06Sep2000 H C S 1.00 12.01 32.07 1.00 4.00 6.00 6 2 1 K-POINTS 0 Gamma 1 1 1 0 0 0 1 1 -19.9624 -17.3435 -14.8839 -11.5000 -10.6449 -9.9248 -9.0847 -8.6527 -7.7232 -5.4947 -0.8146 -0.2106 -0.1071 0.0817 0.1439 0.1743 0.3395 0.3693 0.4523 0.5060 0.5216 0.5910 0.6688 0.7039 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 -0.262383 0.114079 0.031377 0.062533 -0.100671 0.098525 0.081866 -0.100708 -0.076247 0.020313 0.201631 0.079801 0.253236 0.064479 -0.158440 -0.099076 -0.080320 0.191783 -0.338871 0.082432 -0.081237 -0.205204 -0.390632 0.325388 0.487587 0.209711 -0.410950 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 -44.31230711 -44.31230711 -44.31230711 -5.3005 0.5010624E-04 20.0 20.0 20.0 90.0 90.0 90.0 56.0864