[Pw_forum] How to calculate the properties of free OH

[stewart at cnf.cornell.edu]

Dear Lihui Ou, 

 From the input file, you are calling the copper pseudopotential, 
Cu.pz-d-rrkjus.UPF, for your hydrogen atom.  Switch this to a hydrogen 
pseudopotential and this should fix the problem. 

Also, please include your affiliation in future emails to the pwscf forum. 

Best regards, 

Derek 


oulihui666 writes: 

> 
> 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
>     
 

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856