[Pw_forum] something about Pt.pw91-n-van.UPF

[Eyvaz Isaev]

Dear Gabriele,

--- On Mon, 2/2/09, Gabriele Sclauzero <sclauzer at sissa.it> wrote:
>     as pointed out by Prof. Eyvaz, 

I think there is no need to be so official, just name should be OK.
Of course, the signature file is attached every time in order to fulfil the Netiquette.

Thanks for your comments, I never did "atomic" calculations  and will try to keep in mind the comments.

Bests,
Eyvaz. 
 
> your system is to be considered "metallic", in the  sense that Pt is an > open shell atom and there is a set of  nearly degenerate levels (nearly 
> because the crystall symmetry breaks the spherical symmerty
> of the atom) which is not full. The changes in charge density during 
> self-consistency move these levels up and down a bit every cycle, so 
> that their occupancy also changes and therefore the charge density  
> changes somehow "discontinuously" from step to step, preventing the 
> calculation from  reaching self-consistency.
> 
> In order to get a better estimate of the isolated atom energy, I suggest >to do a spin polarized calculation (i.e. nspin=2) either using a very
> small smearing (and check  converge with respect to degauss), or fixing >occupations (specify occupations='from_input' in the electrons namelist >and add the input card OCCUPATIONS after the namelists).  You can also >fix the total magnetization (=2.0) or, equivalently, the spin 
> multiplicity  (=3)instead of occupations. 



> Other suggestions:
> 
> vega lew wrote:
> >  &CONTROL                                         
>                                        
> > ,                                                  
> >                        nstep = 1000 
> 
> you don't need to specify this in scf calculations. If
> you want to increase the maximum 
> number of iterations in the scf cycle the corresponding key
> is electron_maxstep in electrons.
> 
> > ,                                                    
> >                        nosym = .ture. 
> .TRUE.
> 
> Regards,
> 
> GS
> 
> > 
> > vega
> > 
> > -- 
> >
> ==================================================================================
> > Vega Lew ( weijia liu)
> > PH.D Candidate in Chemical Engineering
> > State Key Laboratory of Materials-oriented Chemical
> Engineering
> > College of Chemistry and Chemical Engineering
> > Nanjing University of Technology, 210009, Nanjing,
> Jiangsu, China
> >
> ******************************************************************************************************************
> > Email: vegalew at gmail.com
> <mailto:vegalew at gmail.com>
> > Office: Room A705, Technical Innovation Building,
> Xinmofan Road 5#, 
> > Nanjing, Jiangsu, China  
> >
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> 
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> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
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