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.