   0 0 0 0 0 0                                : Water molecular crystal
  5.00 15.00  2   3   3                       : GMAX, GMAXP, NTYP, NATM, NATM2
   1  0                                       : number of space group, type of bravis lattice
  5.669180633  5.669180633 11.33836127  90.0  90.0  90.0 : a,b,c,alpha,beta,gamma
    1   1    1    1   1  1                    : knx,kny,knz, k-point shift
    1   0                                     : NCORD, NINV
    1.4573900861  0.0000000000  1.1182947451  1  1  1  0.0 0.0  0
   -1.4573900861  0.0000000000  1.1182947451  1  1  1  0.0 0.0  0
    0.0000000000  0.0000000000  0.0000000000  1  1  2  0.0 0.0  0
    1  0.1500  1.00794  3 1 0.d0            : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
    8  0.1500  15.9994  3 1 0.d0            : TYPE 2IATOMN,ALFA,AMION,ILOC,IVAN
 0 0 0 0 0                                    : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3-WAVE FN CONT.,  iconstpw
    0   1                                     : IPRE, IPRI
    200   200     0    57200.00  0            : NMD1, NMD2, iter_last, CPUMAX,ifstop
    3   1                                     : Simple=1,Broyd2=3,Blugel=6,    1:charge, 2:potential mix.
    0    8  0.6                               : starting mixing, kbxmix,alpha
   0.60  0.50  0.60  0.70  1.00               : DTIM1, DTIM2, DTIM3, DTIM4, dtim_last
  30.00     4     1    0.10D-08  1.d-06       : DTIO ,IMDALG, IEXPL, EDELTA
   0.0010  0.50D+03    0                      : WIDTH,FORCCR,ISTRESS
ggapbe          1                             : XCTYPE, nspin
   1.00     3                                 : destm, n_stm
 101                                          : NBZTYP 0-SF, 1-BK, 2-SC, 3-BCC, 4-FCC, 5-DIA, 6-HEX
    0   0   0                                 : NKX, NKY, NKZ 
    0   0   0                                 : NKX2,NKY2,NKZ2
    8                                         : NEG
        1                                     : NEXTST(MB)
        0                                     : 0; random numbers, 1; matrix diagon
        2      0      0      0(MB)            : imsd, i_2lm, i_sd2another, wksz for phase
        0                                     : evaluation of eko difference.0 = no ,1 = yes
        0                                     : npdosao
        0    0.0                              : SM_N, dopping
&ESM
Z1 30.00000d0
CHARGE 0.0d0
BARE
&END
