The ABINIT Users Mailing List ( CLOSED )

[jmlv@imr.ac.cn]

Dear Mr. Anglade Pierre-Matthieu and Nuno Galamba,

   Firstly, thanks for immediate replies from you two guys.

   As having been followed your suggestions, I checked out the 
pseudopotentials for number of electrons. I found that, the number of 
electrons in 22-Ti.GGA.fhi file is 4, while that for 28-Ni.GGA.fhi is 10. 
Accordingly, nband should be (4+10)/2=7. I set nband to 7 and the run went 
well for a while. But then there was a BUG message coming out at the end of 
the log file, saying:

  newocc : BUG -
  In order to get the right number of electrons,
  it seems that the Fermi energy must be outside the range  of eigenenergies, 
plus 6 or 30 times the smearing, which is strange.
  The calling routine gives nelect=  0.14000000D+02
  The lowest bound is  -0.16987487D+01, with nelect=  0.00000000D+00
  The highest bound is   0.12421480D+01, with nelect=  0.14000000D+02.
  Action : contact ABINIT group.

  Now I am confused again. I've sent a BUG report about this to Prof. Xavier 
Gonze, hoping for a solution from him.

  Also I hope you guys help me out. Thanks again for you time.

Jianmin Lu
imr, cas, China