[Wien] (no subject)

[Peter Blaha]

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
>
>
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-- 
-----------------------------------------
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
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