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[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

Hi,

I'm trying to use AIM for bader charge analysis. I'm testing over 80
structures and the AIM code runs fine for most of them but sometimes I get
a "TIME EXCEEDED 5 min IN FOLLOW" error.

I was looking at the code:
http://www.abinit.org/package/robodoc_5.4.4/14bader/aim_follow_F90.html
and this is a hard coded time out:
"""
    ! the time test

      call timein(t3,wall)
      t2=t3-t1
      if (t2>300.0) then
        write(unto,*) 'TIME EXCEEDED 5 min IN FOLLOW'
        write(unto,*) 'h0 =',h0,'  h =',hh,'  h0old =',h0old,'  dg =',dg
write(unto,*) 'facf =',facf
        stop 'TIME EXCEEDED 5 min IN FOLLOW'
      end if
"""

Would anyone have a suggestion as to what parameters I could vary?
The timeout occurs when aim_follow is being called by rsurf. I'm guessing
increasing the time would not help much, since when the loop is successful
it takes less than one second to complete. The steps leading up to the
timeout usually yield large r values (~5 when normally r=~2.5).

My .in file looks like:
"""
atom 1
crit 2
surf 1
irho 1
dpclim 5.0d-2
dltyp 1
gpsurf 1
nsa 1
nsb 1
nsc 1
"""

The tail of the log file is:
"""
ATOM iat=   1 ipos=  14
 r < rmin iat=            1  ipos=           14
 :STEP    1 r=  4.36327967 iat=   1 ipos=  14 time(sec)=   0.03000 nstep=  80
 r < rmin iat=            1  ipos=           14
 :STEP    2 r=  4.41327967 iat=   1 ipos=  14 time(sec)=   0.03000 nstep=  82
 r < rmin iat=            1  ipos=           14
 :STEP    3 r=  4.46327967 iat=   1 ipos=  14 time(sec)=   0.02000 nstep=  85
 r < rmin iat=            1  ipos=           14
 :STEP    4 r=  4.51327967 iat=   1 ipos=  14 time(sec)=   0.03000 nstep=  87
 r < rmin iat=            1  ipos=           14
 :STEP    5 r=  4.57327967 iat=   1 ipos=  14 time(sec)=   0.04000 nstep=  88
 r < rmin iat=            1  ipos=           14
 :STEP    6 r=  4.64527967 iat=   1 ipos=  14 time(sec)=   0.03000 nstep=  92
 r < rmin iat=            1  ipos=           14
 :STEP    7 r=  4.73167967 iat=   1 ipos=  14 time(sec)=   0.03000 nstep=  95
 r < rmin iat=            1  ipos=           14
 :STEP    8 r=  4.83535967 iat=   1 ipos=  14 time(sec)=   0.04000 nstep= 101
 r < rmin iat=            1  ipos=           14
 :STEP    9 r=  4.95977567 iat=   1 ipos=  14 time(sec)=   0.04000 nstep= 109
 TIME EXCEEDED 5 min IN FOLLOW
 h0 =   5.0000000000000000E-002   h =    2752.805358036112        h0old =
   5.0000000000000000E-002   dg =   3.7160143753961994E-006
 facf =   0.3000000119209290
"""

Thanks

Vincent Chevrier

PhD Candidate
Physics Department
Dalhousie University