- 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 <bhattahir...@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@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
_______________________________________________
Wien mailing list
Wien@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
