[Pw_forum] How to calculate the properties of free OH

[Eyvaz Isaev]

Dear newbie,

First of all, again, please specify your affiliation.

There was lots of good suggestions, as example, change
to H potential if you are going to study  OH.         
                          
In fact, the main reason for such a kind messages
(errors) is that your system is a metallic, but you
did not specify "occupations" keyword and related ones
("degauss", and "smearing" if you choose
occupations='smearing', and nothing if you specify
occupations='tetrahedra'). As you did not specify
"occupations" your system is considered as a
semiconducting (insulating) one.  As a consequence, 
you lost some amount of electrons.

Besides, please read carefully output file. There is
excellent comment of pw.x:

     from setup : info #        -1
     the system is metallic, specify occupations

This info is sufficient to understand why you received
the error message and what you should do.
 
Bests,
Eyvaz.

--- oulihui666 <oulihui666 at 126.com> 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
>     >
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com

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