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. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum