[Pw_forum] all electron calculation problem
Stefano Fabris
fabris at democritos.it
Mon Jul 14 17:39:58 CEST 2008
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
---
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