[Pw_forum] How to calculate the properties of free OH

[Marcel Mohr]

Hi,

I think this is easy:
>From the filename "Cu.pz-d-rrkjus.UPF" for your H atom I guess you are 
using copper.


Marcel

And could you please post your affiliation

On Mon, 22 Oct 2007, oulihui666 wrote:

>
> 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
>