[Ape-users] Problems when performing all-electron calculation using MGGA functional

[gaoy at aphy.iphy.ac.cn]

Dear APE developers and users,

I am very sorry that the last mail concerning the same problem is not complete. Following is the complete description of my problem.

It is amazing and awesome work that ape-1.1.0 incorporated more functionals including MGGA. However, I got a problem when performing all-electron calculation using MGGA functional.

For calculating element Silicon, the following "inp-ape" file was prepared:

###########################################################################
Title = 'Silicon'
CalculationMode = ae
Verbose = 40
TypeOfMixing = 1
Mixing = 0.05
EigenSolverTolerance = 1.0e-5
XCFunctional = 208012

NuclearCharge = 14
%Orbitals
 "Ne"
 3 | 0 | 2 | 0
 3 | 1 | 2 | 0
 4 | 0 | 0 | 0
%
###########################################################################

The calculation can be started but after a few iteration, the program terminated, presenting the error message:

###########################################################################
Fatal Error (description follows)
  Unable to bracket eigenvalue for state: 3p
###########################################################################

Does anyone have any idea on that?

Thank you very much for attentions.

Best wishes!

Yi

2010.11.08