[Pw_forum] How to calculate the properties of free OH

[Xunlei Ding]

Dear Ou,

I think you need to use nspin=2 for HO calculation, because it has 7 
electrons.
So I think you need to add these in &SYSTEM section:
nspin = 2, starting_magnetization(1)=0.1,
occupations='fixed',
nelup=4, neldw=3, nelec=7

And as others have said, you need also decide:
1. whether to use pseudo of Cu for H
2. Use Gamma kpoint instead of what you used now.

Best wishes,
Ding

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
>
>
>
> ------------------------------------------------------------------------
> ÍøÒ× Yeah.net ÓÊ Ïä ÏÄ ÈÕ ´ó ±ä Á³£¬´ø Ä㠸РÊÜ Ð һ ´ú ÓÊ Ïä µÄ È« 
> Р÷È Á¦ >> 
> <%20http://event.mail.163.com/chanel/click.htm?from=NO_16&domain=126>
>
>------------------------------------------------------------------------
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>