I'm pretty sure you messed up the struct file when changing R0 manually. The numbers in this file are position dependent, so you must REPLACE, but not INSERT/DELETE any character.
I'd recommend you use w2web to generate the structures. Am 30.12.2011 15:15, schrieb Mouna Mesbahi: > # 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 -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
