The ABINIT Users Mailing List ( CLOSED )

[Quan Phung Manh <manhquank9@gmail.com>]

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