[Wien] error

[Nacir GUECHI]

   - From UG (Chapter 12 )   

   
   - : "NO ENERGY LIMITS FOUND IN SELECT":
      - This indicates that E   top or E   bottom could not be found for some u   l(r,E   l). Check your input if it happens in the zeroth iteration. Later, (usually in the second to sixth iteration) it may indicate that in your SCF cycle something went wrong and you are using a crazy potential. Usually it means that mixing of the charge densities was diverging and large charge fluctuations occured. Check previous charges for being physically reasonable (grep for labels :NTOxx :CTOxx :DIS :NEC01). Usually this happens when your input is not ok, or for very ill conditioned problems (very rare), or more likely, when "Ghostbands" appeared (or some states were missing) because of bad energy parameters in case.in1. You will probably have to deletecase.broy* and case.scf, rerun x dstart and then change some calculational parameters. These could be: fixing some energy parameter (modify both, case.in1 and case.in1_orig or try the -in1orig switch if you have used -in1new); switch to a broadening method (TEMP with eg. 0.010 mRy); or increase the k-mesh (magnetic metals); or reduce the mixing parameter incase.inm slightly (eg. to 0.1). In very difficult (magnetic) cases a PRATT mixing with eg. 0.01 mixing might be helpful at the beginning of the scf cycle (but later switch to MSEC1 again) !
 ******************************************************
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

    Le Lundi 28 mars 2016 6h07, bhat tahir <bhattahir682 at gmail.com> a écrit :
 

 dear sir,
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom?? 1? L= 1?????????????????????????
?'SELECT' - E-bottom?? -3.72923?? E-top -200.00000?

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160329/c9f3d04d/attachment.html>