The ABINIT Users Mailing List ( CLOSED )

["Amancherla, Sundar \(Research\)" <Sundar.Amancherla@geind.ge.com>]

Folks-

Is there a public/commercial database for calculated/experimentally 
determined work function values of halides?

Thanks very much.

Best Regards,
--
  Aman


> -----Original Message-----
> From: WANG Yuan Xu [mailto:wang.yuanxu@nims.go.jp]
> Sent: Thursday, October 14, 2004 5:49 AM
> To: Abinit all users
> Subject: [abinit-forum] convergence error
> 
> 
> Dear Abinit all users,
> 
>       when optimize structure of BaTiO3 surface structure, i 
> meet some error.      Some one can help me to tell me reason.
>    
> 
>  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.
> scfcge: WARNING -
>   Potential-based CG line minimization has trouble to converge.
>   The algorithm is restarted with more secure parameters.
>  scfcge: actual    15-4-5   9.0426E-01 -6.173620786322E+02  3.1458E+01
>  scfcge: predict            5.3498E-01 restart the algorithm
>  scfcge:
>  scfcge: start     15-5-0   0.0000E+00 -6.173637746669E+02  3.1505E+01
> 
> input file:
> ndtset   0 
>  kptopt  1
>  ngkpt   10 10 1 
>  nshiftk 1
>  shiftk  0.5 0.5 0.5
>  acell   2*7.57875 52.991721
> angdeg   90 90 90
>  natom   23
> ntypat   10 
>  znucl   8 8 8 8 8 22 22 22 56 56
>  typat   1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10
>  optcell  0  
>  ionmov   3 
>  ntime    100 
>  prtgeo 1
>  prtcml 1
>  ecutsm    0.5
>  localrdwf 1 
>  ixc 3 
>  ecut 40 
>  nstep  600
>  toldfe  1.0d-6
>  tolmxf 1.0d-3
>  diemac   12.0
>  xred
>         0.50000   0.50000   0.71358 
>        -0.50000   0.50000  -0.71358 
>         0.50000   0.50000   0.42869 
>        -0.50000   0.50000  -0.42869 
>         0.00000   0.50000   0.21673 
>        -0.50000   0.00000   0.21673 
>         0.00000   0.50000  -0.21673 
>         0.50000   0.00000  -0.21673 
>        -0.50000   0.00000   0.35781 
>         0.00000   0.50000   0.35781 
>         0.00000   0.50000  -0.35781 
>         0.50000   0.00000  -0.35781 
>         0.00000   0.50000   0.50000 
>        -0.50000   0.00000   0.50000 
>         0.50000   0.50000   0.22010 
>        -0.50000   0.50000  -0.22010 
>         0.50000   0.50000   0.35833 
>        -0.50000   0.50000  -0.35833 
>         0.50000   0.50000   0.50000 
>         0.00000   0.00000   0.71676 
>         0.00000   0.00000  -0.71676 
>         0.00000   0.00000   0.42786 
>         0.00000   0.00000  -0.42786 
> 
>  
> 
> 
> 
> Best
> 
> 
> WANG Yuan Xu
> National Institute for Materials Science
> Computational Materials Science Center
> Namiki 1-1, Tsukuba 305-0044, Japan
> Phone +81-29-8513354-8092; Fax +81-29-8541207
> wang.yuanxu@nims.go.jp
> 2004-10-14
> 
>