[Pw_forum] all electron calculation problem

[Stefano Fabris]

Dear Arif,

I remember having a similar problem some years ago when trying to  
generate a US-PP for Ce using Vanderbilt's package. Although at the  
moment I do not remember the solution, I will go back into my old data  
and be back to you with some advice.

Yours,
			Stefano Fabris

PS: remember to include your affiliation when posting to the forum

On 14 Jul 2008, at 16:49, Arif Ismail wrote:

> 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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---
Stefano Fabris
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
website: www.democritos.it/the-group
email: fabris at democritos.it    tel: +39 040 375-8735    fax: -8776
---