[Ape-users] ape-1.0

[Rajendra Shivade]

hi

i am using ape1.0. While runing programme i got following message

  APE - Atomic Pseudopotentials Engine - Version 1.0

              Program started on 2011/11/24 at 03:36:33

Calculation Type:
  Atomic Calculation

Setting units
  Input units system:  Atomic Units
  Output units system: Atomic Units

Initializing Wave-Equations Integrator
  Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand
                     method with 9th order error estimate
  ODE Integrator tolerance:  1.000E-06
  ODE Integrator maximum number of steps:   5000
  ODE Integrator minimum step size:  1.000E-15


General Information about the atom:
  Non relativistic spin-unpolarized calculations for Li
  Nuclear charge   :   3.00
  Total charge     :  -1.00
  Correlation model: Perdew & Wang
  Exchage model    : Slater exchange
  Configuration    : State   Occupation
                       1s       2.00
                       2s       1.00
                       2p       1.00


Mesh information:
  Type: logarithmic [ri = b*exp(a*i)]
  Mesh starting point:   1.73E-05 b
  Mesh outmost point:     51.962 b
  Mesh parameters (a, b):  7.49453E-02,  1.60699E-05

Starting SCF process
  Convergence tolerance: ConvAbsDens ConvRelDens
                          1.000E-05   0.000E+00
                         ConvAbsEvsum ConvRelEvsum
                          0.000E+00   0.000E+00
  Maximum number of iterations:    100
  Eigensolver tolerance:  1.000E-05
  Mixing scheme: Modified Broyden's Method

Performing SCF Run


Fatal Error (description follows)
  Unable to bracket eigenvalue!
Please advise me.
regards 
rajendra