The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Leave diecut at its default value and try again: 0.5Ha seems very small. Or try without iprcel, to see if that is where the bug comes from.

As usual, we could help more efficiently with full information on the platform and a bit more of the output/log.  Did this occur at the begining of a second Broyden step? What do you mean "had error with the (iprcel etc) lines"?

Matthieu

On Sat, Jan 24, 2009 at 3:21 PM, Quan Phung Manh <manhquank9@gmail.com> wrote:

Dear ABINIT users

I'm relaxing TiO2 surface and have this bug 
 sphereboundary: BUG -
  iloop,igb,mgb=       2     293     292
  about to overwrite gbound.
  Action : contact ABINIT group.

.Delivered    1 WARNINGs and   2 COMMENTs to log file.

 leave_new : decision taken to exit ...

I have tried ABINIT 5.6.4 but abinis also had error because of these lines in the input file:
iprcel 45
diecut 0.5

This is the input file:
# Computation of the total energy of TiO2 (110) surface

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
nshiftk 2
shiftk  0.5 0.0 0.0  # These shifts will be the same for all grids
        0.0 0.5 0.0
ngkpt  2 2 1

#Definition of the unit cell
acell 2.9590 6.4969 20.9938 Angstrom

#Definition of the atom types
ntypat 3         
znucl 22 8 1     
 
#Definition of the atoms
natom 25         
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3       
xangst
0.0000000000E+00  3.2498230076E+00  1.7281342537E+00
0.0000000000E+00 -8.0841175156E-05  5.0352201426E+00
0.0000000000E+00  3.2484784830E+00  8.3289429813E+00
0.0000000000E+00  5.3714119539E-06  1.1287687927E+01
1.4795000000E+00  1.6840197354E-03  1.8733373190E+00
1.4795000000E+00  3.2484023616E+00  5.0524694983E+00
1.4795000000E+00  3.7151788266E-05  8.1656217204E+00
1.4795000000E+00  3.2484560200E+00  1.1620473035E+01
0.0000000000E+00  3.2480490083E+00  3.7984161544E+00
0.0000000000E+00 -2.6963775403E-05  6.9800946972E+00
0.0000000000E+00  3.2484506794E+00  1.0176936119E+01
0.0000000000E+00 -3.5580021993E-04  3.0575774777E+00
0.0000000000E+00  3.2483754139E+00  6.3127800390E+00
0.0000000000E+00 -7.9315063441E-06  9.4871637537E+00
0.0000000000E+00  3.2484569958E+00  1.2676329749E+01
1.4795000000E+00  4.5565096064E+00  1.6915524870E+00
1.4795000000E+00  1.2523825677E+00  5.0269514014E+00
1.4795000000E+00  4.5534736202E+00  8.2424956508E+00
1.4795000000E+00  1.2191941920E+00  1.1571199818E+01
1.4795000000E+00  1.9400151608E+00  1.6916942151E+00
1.4795000000E+00  5.2442356090E+00  5.0269951099E+00
1.4795000000E+00  1.9433907277E+00  8.2425065679E+00
1.4795000000E+00  5.2777176973E+00  1.1571202600E+01
0.0000000000E+00  3.2484490000E+00  0.0000000000E+00
2.9590000000E+00  0.0000000000E+00  7.1205700000E-01

natfix 2
iatfix 24 25

#Definition of the planewave basis set
ecut  60.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 200         # Maximal number of SCF cycles
tolmxf  1.0d-3
toldff  5.0d-5       
chkexit 2

#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  100
dilatmx 1.05
ecutsm  0.5

iprcel 45
diecut 0.5

Best regarded
Quan Phung Manh
--
Quan Phung Manh
Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
ĐT: 01663 922 302

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500