The ABINIT Users Mailing List ( CLOSED )

["H.L.Shih" <hlshih@gate.sinica.edu.tw>]

Dear Abinit Users,

I have compiled parallel binaries of version 4.4.3 on AIX PWR4, however, 
error encountered while testing on simple bcc iron. And SCF step stop 
after 1st iteration, furthermore, in the std log file, I got the following 
bug info:

-----------------------------------------------------------
 newocc : BUG -
  It was not possible to find Fermi energy in 60 bissections.
  nelecthi=  1.60000000000000E+01, and nelectlo=  1.50000000000000E+01.
  Action : contact ABINIT group.

-----------------------------------------------------------


I wonly have the following error as well if refer to version 4.3.3:

-----------------------------------------------------------
 psp7in: WARNING -
  Max. radius for Vloc was too large (> 60.00 a.u.) !
  Numeric noise was possible.
  Mesh size for Vloc has been set to  788.
 pspatm: atomic psp has been read  and splines computed
-----------------------------------------------------------

And within previous production version, say v4.3.3, I can successifully 
finish the job with few warning msg but not stop abnormally.

Any suggestion!? 
Thanks in advance.


Here after my input file:
---------------------------------------------------------------
# Fe atom in a big box
# Perform the computation of the Gamma dynamical matrix.

 tolvrs 1.0d-18
 nstep  30
 acell 3*6.50

# acell 3*3.418526
# chkprim 0
# angdeg 90 90 90
# natom  2
# typat  1 1

 rprim 0 .5 .5  .5 0 .5  .5 .5 0

 ecut 30
 nband 15
 ngkpt 12 12 12
 ixc    1
 natom  1
 nsppol 2
 nline 7
 spinat 0.0 0.0 4.0
#        0.0 0.0 4.0
 ntypat  1
 occopt 4
 xred  0.0 0.0 0.0
 znucl 26.0
---------------------------------------------------------------

BR,
J


-- 
---------------------------------
Jason Shih
Academia Sinica Computer Center
No.128, Sec. 2, Academia Rd., 
Nangang District, Taipei City 115,Taiwan (R.O.C.)
Tel: +886-2-27899960
Fax: +886-2-27899949
---------------------------------