[Pw_forum] How to calculate the properties of free OH

[oulihui666]

Dear pwscf users:   
Because of the need of research, I tried to calculate the properties of  free OH with pwscf, however,when calculating, error information was found, it displayed:
==============================================         
                           from electrons : error #    1
                            charge is wrong
 ==============================================   
 I am really newbie in this thing, sorry about these naive questions...
Can you please suggest some solutions?
And this is the input file:   
Thanks a lot  
best regards
    Lihui Ou
 
 &CONTROL
                calculation = 'relax' ,
               restart_mode = 'from_scratch' ,
                     outdir = '/home/olh/tmp/' ,
                 pseudo_dir = '/home/olh/pseudo/' ,
                     prefix = 'OH' ,
              forc_conv_thr = 1.0D-4 ,
                    tstress = .true. ,
                    tprnfor = .true. ,
 /
 &SYSTEM
                      ibrav = 14,
                          A = 10.000 ,
                          B = 10.000 ,
                          C = 10.000 ,
                      cosAB = 0 ,
                      cosAC = 0 ,
                      cosBC = 0 ,
                        nat = 2,
                       ntyp = 2,
                    ecutwfc = 60 ,
                    ecutrho = 240 ,
 /
 &ELECTRONS
                   conv_thr = 1.D-7 ,
                   mixing_beta = 0.7D0 ,
 /
 &IONS
               ion_dynamics = 'bfgs' ,
          pot_extrapolation = 'second_order' ,
          wfc_extrapolation = 'second_order' ,
 /
ATOMIC_SPECIES
   O  16.00000 O.pz-rrkjus.UPF
   H   1.00000 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS angstrom
   O     5.000000000   5.000000000   5.000000000   
   H     5.000000000   5.000000000   6.000000000   
K_POINTS automatic
 3 3 1  1 1 1
    
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