The ABINIT Users Mailing List ( CLOSED )

["Chun Li " <chun.li@mf.mpg.de>]

Dear abinit users,

When I tried to optimize the cell with electric field applied using
ABINIT 4.4.2, I got the following BUG in the end of the log file:

cgwf (electric field): WARNING -
  New trial energy at line       4 =  -3.274174E-03
     is higher than former: -3.304785E-03

 cgwf (electric field) : BUG -
  For k-point #   21 and band #  18,
  the determinant of the overlap matrix is found to be 0.
  Action : contact ABINIT group.

 Delivered   32 WARNINGs and   2 COMMENTs to log file.

 leave_new : decision taken to exit ...

I wonder if ABINIT can perform such kind of calculations. If yes, how to
overcome this BUG then? Thanks you. I am eager to receive your reply.

My input:
  optcell    2
   ionmov    2
    ntime    100
  dilatmx    1.1
   ecutsm    0.5
   prtgeo    1
   efield    0.0 0.0 0.006
    nband    18         
   kptopt    3        
    ngkpt    6 6 4
 berryopt    4

#Common data
    shiftk    0.0 0.0 0.5
   nshiftk    1
     acell    6.15956186 6.15956186 9.83980322
    diemac    9.0
      ecut    35
      iscf    3
     natom    4 
     nstep    500
    ntypat    2
    occopt    1
    angdeg    90 90 120
      xred    
1.6667200028E-12 -1.6666737435E-12  1.4682831241E-03
1.6667292546E-12 -1.6666829953E-12  3.8048074342E-01
6.6666666667E-01  3.3333333333E-01  5.0146828312E-01
6.6666666667E-01  3.3333333333E-01  8.8048074342E-01
    toldfe    1.0d-12
     typat    1 2 1 2
     znucl    30 8

Best regards.

Chun Li