[Wien] (no subject)
Mouna Mesbahi
mouna.mesbahi at yahoo.fr
Fri Dec 30 15:15:25 CET 2011
* 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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