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["Ramirez-Cuesta, AJ (Timmy) " <A.J.Ramirez-Cuesta@rl.ac.uk>]

Hi there:
Does anyone know why the pseudopotential files are not available?
In any case does someone has the Hartwigsen-Goedecker-Hutter
pseudopotentials for K and Cs including semicore electrons? 
Regards


-------------------------------------------
Dr. Anibal Javier Ramirez-Cuesta
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> -----Original Message-----
> From: mmikami@rc.m-kagaku.co.jp [mailto:mmikami@rc.m-kagaku.co.jp]
> Sent: 21 August 2003 03:47
> To: 'forum@abinit.org'
> Subject: Re: [abinit-forum] Nickel GGA simulation
> 
> 
> I think that I had similar experiences when I set small nline (say, 
> three)  in some cases ... (Sorry, I cannot remember which 
> kind of jobs 
> .... I think that they might be "metallic" systems.)  They 
> were managed 
> by increasing larger nline (say, five or six ... the present default 
> value for nline is four) At that time, I had not change iscf  
> (default 
> value of five). Thus I think that the increase of  nline could also 
> help in some cases. (It might not always work ...)
> 
> The FAQ will be updated. Merci beaucoup, Matthieu.
> 
> Regards,
> Masayoshi
> 
> On 2003.8.20, at 21:12 Asia/Tokyo, verstraete@pcpm.ucl.ac.be wrote:
> 
> > No, rather use iscf 3
> >
> > the default iscf 5 is faster but doesn't work well for complicated 
> > cases.
> > iscf 3 is more robust. This should be in the FAQ or in the 
> definition 
> > of
> > iscf. Everyone has the same problem. It's possible that increasing 
> > nband
> > can work (test it!) but in some cases it won't.
> >
> > Matthieu
> >
> > On Wed, 20 Aug 2003, James Raynolds wrote:
> >
> >>
> >>
> >>    Increase the value of "nband".
> >>
> >>
> >> -----Original Message-----
> >> From: homegchiche@yahoo.fr [mailto:homegchiche@yahoo.fr]
> >> Sent: Wednesday, August 20, 2003 8:02 AM
> >> To: forum@abinit.org
> >> Subject: [abinit-forum] Nickel GGA simulation
> >>
> >>
> >> Dear Abinit users,
> >> I have some problems in the GGA studies of  Bulk Nickel,  
> the calculs 
> >> are
> >> not converge, I have got this error message :
> >>  findmin : WARNING -
> >> (scfcge) The second derivative is negative, equal to 
> >> -4.3426189766E-05.
> >> findmin : lambda_predict  -3.0200E+00 etotal_predict  
> >> -3.1416489113E+01
> >> scfcge : ERROR -
> >> Potential-based CG line minimization not converged after 
> 13 restarts.
> >> Action : read the eventual warnings about lack of convergence.
> >> Some might be relevant. Otherwise, raise nband.
> >> leave_new : decision taken to exit ...
> >>
> >>  my input files is :
> >>
> >> strprecon 0.1
> >>  ndtset 2
> >>  getwfk2 1
> >>  acell 3*6.6496
> >>  rprim  0.0  0.5  0.5
> >>         0.5  0.0  0.5
> >>         0.5  0.5  0.0
> >>  ntype 1
> >>  zatnum 28.0
> >>  natom 1
> >>  type  1
> >>  xred 0.0 0.0 0.0
> >>  nsppol 2
> >>  spinat 0.0 0.0 0.5
> >>  optcell 1
> >>  ionmov  3
> >>  nstep  60
> >>  ntime  1000
> >>  toldfe 1.0d-6
> >>  ecut 50.0
> >>  ixc  11
> >> occopt 7
> >>  tsmear 0.01
> >>  nband 6
> >>  kptopt 1
> >>  ngkpt  4 4 4
> >>  nshftk 1
> >>  shiftk
> >>  0.5 0.5 0.5
> >>
> >> The input files to generate the pseudopotentiel is :
> >>
> >> 28.00  5  3  6  1.00 : z  nc  nv iexc rnlc
> >>     1  0   2.00      : n  l   f
> >>     2  0   2.00
> >>     2  1   6.00
> >>     3  0   2.00
> >>     3  1   6.00
> >>     3  2   8.00
> >>     4  0   2.00
> >>     4  1   0.00
> >> 2  t                 : lmax  s_pp_def
> >> 0  2.10 0.0 t
> >> 1  2.91 0.0 t
> >> 2  2.08 0.0 t
> >>
> >> i wait your help and thanks for your times
> >> Megchiche
> >>
> >
> > -- 
> > ===================================================================
> > Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be
> > PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
> > B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52
> >
> >
>