C2H4 †
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
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