[Pw_forum] all electron calculation problem
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Mon Jul 14 17:42:35 CEST 2008
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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