[Wien] (no subject)
susanta.phy at gmail.com
Fri Dec 30 16:13:28 CET 2011
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.
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
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