[Pw_forum] all electron calculation problem

[Eyvaz Isaev]

Dear Arif,

Change your atomic configuration, and it will work.
Besides, please provide your affiliation.

Bests,
Eyvaz.


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 7/14/08, Arif Ismail <aisma073 at uottawa.ca> wrote:

> From: Arif Ismail <aisma073 at uottawa.ca>
> Subject: [Pw_forum] all electron calculation problem
> To: pw_forum at pwscf.org
> Date: Monday, July 14, 2008, 6:49 PM
> Hi,
> I'm trying to generate a US-PP for Ce using
> Vanderbilt's package, and the
> first step is to run the AE calculation. This is my input
> file:
> 
>    1    0    0    0    4             
> ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
>    1.80     -2.4       1.6       600  rlogd,emin,emax,nnt
> (3f10.5,i5)
>    1.0d-10   1.0d-09   0.10     600   thresh,tol.damp
> (2e10.1,f10.5)
>  Cerium
>   58   0.0       5.0
>  200.0        4.0       39.0          rmax,aasf,bbsf
> (3f10.5)
>    15    2                            ncspvs,irel (2i5)
>  100  2.      -10660.8
>  200  2.      -3450.2
>  210  6.      -219.9
>  300  2.      -430.0
>  310  6.      -350.4
>  320  10.     -220.1
>  400  2.      -60.0
>  410  6.      -30.7
>  420  10.     -20.0
>  430  1.      -15.0
>  500  2.      -10.0
>  510  6.      -5.0
>  520  1.      -4.0
>  600  2.      -3.0
>  610  0.      -2.0
> 
> 
> I get this error message:
> 
> pseudopotential program version  7.3.6   date:  7 - 14 -
> 2008
> ========================================================================
> 
>  ifae =   1    ifpsp =   0    ifprt =   0    ifplw =   0   
> ilogd =   4
>  rlogd=   1.80000     emin=  -2.40000     emax=   1.60000  
>   nnt=   60
>  thresh, tol =   1.000E-10   1.000E-09    damp = 0.100   
> maxit = 600
> 
>          
> *************************************************************
>            Cerium              PBE - GGA          
> exchange-correlation
>          
> *************************************************************
> 
>  z = 58.00    xion = 0.00    exfact =   5.00000    irel=  
> 2
>  ncspvs =   15
>  rmax = 200.00000    aasf =   4.00000    bbsf =  39.00000
> 
>  value of mesh generated in rinit is   523
>  irel = 2 so all electron calculations use koelling-harmon
> equations
>  ***error in koesol
>  ninf  524 too big for this mesh  523
> 
> 
> I tried changing aasf, bbsf, and rmax, and it changes the
> value of mesh
> generated in rinit ... but still I get the same error -
> ninf is always 1
> greater than the mesh. Does anyone know how to solve this
> problem?
> I think it may have to do with the fact that it's a
> lanthanide atom.
> Thanks.
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