* 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
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