* C2H4 [#yae1d491] 0 0 0 0 0 0 5.00 15.00 2 6 6 : GMAX GMAXP NTYP NATM NATM2 1 0 : num_space_group type_bravis_lattice 12.00 12.00 12.00 90.0 90.0 90.0 : a b c alpha,beta,gamma 1 1 1 1 1 1 : n1 n2 n3 m1 m2 m3 1 0 : NCORD NINV : IWEI, IMDTYP, ITYP 1.2627229833 0.0000000000 0.0000000000 1 1 1 2.3483288468 1.7534586685 0.0000000000 1 1 2 2.3483288468 -1.7534586685 0.0000000000 1 1 2 -1.2627229833 0.0000000000 0.0000000000 1 1 1 -2.3483288468 1.7534586685 0.0000000000 1 1 2 -2.3483288468 -1.7534586685 0.0000000000 1 1 2 6 0.15 12.010 3 1 0.d0 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN 1 0.15 1.008 3 1 0.d0 : TYPE 2IATOMN,ALFA,AMION,ILOC,IVAN 0 0 0 0 0 : ICOND inipos inivel ininos iniacc 0 1 : IPRE IPRI 100 200 0 57200.00 0 : NMD1 NMD2 iter_last CPUMAX ifstop 3 1 : WAY_MIX MIX_WHAT 0 8 0.8 : starting_mixing kbxmix alpha 0.60 0.50 0.60 0.70 1.00 : DTIM1 DTIM2 DTIM3 DTIM4 dtim_last 300.00 4 1 0.10D-08 : DTIO IMDALG IEXPL EDELTA 0.0010 0.05D-02 0 : WIDTH FORCCR ISTRESS ggapbe 1 : XCTYPE nspin 1.00 3 : destm n_stm 102 : NBZTYP 0 0 0 : NKX NKY NKZ 0 0 0 : NKX2 NKY2 NKZ2 10 : NEG 1 : NEXTST 0 : DUMMY 2 : imsd 0 : evaluate_eko_diff 0 : npdosao 0 0.0