[Pw_forum] PS generation

[Eyvaz Isaev]

Hi,

Use -0.1 instead 0.0 for the last orbital in the
all-electron input file. 

Bests,
Eyvaz.

--- Dariusz Chrobak <dchrobak at us.edu.pl> wrote:
> Dear PWscf users,
> 
> I would like to create pseudopotential for Co using
> uspp-7.3.5 package.
> My file for all-electron calculation is as bellow:
> 
>     1    0    0    0    3            
> ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
>    2.8     -2.       2.       80   
> rlogd,emin,emax,nnt (3f10.5,i5)
>    1.0d-10   1.0d-09    0.3           
> thresh,tol.damp (2e10.1,f10.5)
> Cobalt                                title (a20)
>   27.   0.0       5.                  z,xion,exfact
> (f5.0,2f10.5)
>  200.0        7.0       60.0          rmax,aasf,bbsf
> (3f10.5)
>  8     2                            ncspvs,irel
> (2i5)
>  100   2.    -660.8                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  200   2.    -145.2                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  210   6.     -19.9                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  300   2.      -3.7                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  310   6.      -1.4                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  320   7.      -0.6                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  400   2.      -0.4                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
>  410   0.      -0.0                 nnlz,wwnl,ee
> (i4,f7.3,f14.6)
> 
> Maybe someone know how  to  avoid  the following
> problem:
> 
>
========================================================================
> pseudopotential program version  7.3.5   date:  3 -
> 17 - 2005
>
========================================================================
> 
>  ifae =   1    ifpsp =   0    ifprt =   0    ifplw =
>   0    ilogd =   3
>  rlogd=   2.80000     emin=  -2.00000     emax=  
> 2.00000     nnt=   80
>  thresh, tol =   1.000E-10   1.000E-09    damp =
> 0.300    maxit = 250
> 
>          
>
*************************************************************
>           Cobalt               PBE - GGA          
> exchange-correlation
>          
>
*************************************************************
> 
>  z = 27.00    xion = 0.00    exfact =   5.00000   
> irel=   2
>  ncspvs =    8
>  rmax = 200.00000    aasf =   7.00000    bbsf = 
> 60.00000
> 
>  value of mesh generated in rinit is   937
>  irel = 2 so all electron calculations use
> koelling-harmon equations
>  ***error in koesol
>  classical turning point too close to mesh
> 
> Best regards
> Dariusz Chrobak
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> 


		
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