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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/
