Dear mauna, 1) You can reduce the R0 values for corresponding atom(s) in the case.struct files to get rid of the R0 problem. 2) You need a lower energy cutoff to reduce the core leakage.
check also the RMT values, whether your RMT spheres are touching ? touching spheres will not work in APW+lo method. with regards susanta 2011/12/30 Mouna Mesbahi <mouna.mesbahi at yahoo.fr> > Hello ; > I am running wien version 11 on a machine of type dell N5010 , fortran > compiler pgf and math libraries gcc. > I'm working on a spinel structure CuCrZrSe4 and I have a problem with it > lstart m'affiche: Commandline: x lstart-up > Program input is: "13 -6.0" > > *SELECT XCPOT: > recommended: 13: GGA-PBE (Perdew-Burke-Ernzerhof 96) > 5: LSDA > 11: WC-GGA (Wu-Cohen 2006) > 19: PBEsol-GGA (Perdew et al. 2008) > SELECT ENERGY core and valence to Separate states: > recommended: -6.0 Ry (check How Much core charge leaks out of MT-sphere > ) > Alternatively: Specify charge localization > (between 0.97 and 1.0) to select core state > > WARNING: R0 for an atom Z = 29.00 too big > > > WARNING: R0 for atom Z = -2 24.00 too big > > > WARNING: R0 for atom Z = 40.00 -3 too big > > > : WARNING: CORE 0667 Zr electrons leak out of MT-sphere!! > : WARNING: touch. LCOR and run scf-cycle overlap with core density > : WARNING: Gold: rerun lstart with lower E-core separation energy > > WARNING: R0 for atom Z = -4 34.00 too big > > lstart ENDS > 0.028 0.498u 0:00.60 85.0% 0 +0 k 0 2320 1768 13PF io w* > > even though I changed in the second stage R0 de'initialisation "view > outputnn" as shown. > When I run SCF-cycle it stops at uplapw1 it displays: > *Error in LAPW1 > SELECT - no energy limits found for L = 0 > SELECT - E-E-top bottom -10.31100 -200.00000* > Please I really need your help and thank you in advance > cordially mouna Mesbahi > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111230/9b65ff06/attachment.htm>