Bug file contact ABINIT group.
Posted: Wed Jul 21, 2010 2:21 pm
Dear all
Please help me , when I compute optimized structure of rhombohedral phase
I have bug files.
and this is my input files
# PbTiO3 : computation of the total energy
# pure of Ti.
ndtset 15
acell: 7.10 7.10 7.10
acell+ 0.10 0.10 0.10
#Definition of the basis of the geometry relaxation, the volume of the cell is fixed.
optcell 3
ionmov 2
dilatmx 1.2
ecutsm 0.5
# COMMON INPUT DATA
#Definition of the unit cell
angdeg 89.91023363 89.91023363 89.91023363
#Definition of the atom types
ntypat 3
znucl 82 22 8
#Definition of the atoms
natom 5
typat 1 2 3 3 3
xred
0.0 0.0 0.00
0.5 0.5 0.50
0.5 0.5 0.00
0.0 0.5 0.50
0.5 0.0 0.50
#Definition of the planewave basis set
ecut 25.0
pawecutdg 35
pawovlp -2
# find the optimal total energy
ntime 100
tolmxf 1.0d-5
toldff 1.0d-6
#Definition of the k-point grid
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk
0.5 0.5 0.5
#Definition of the SCF procedure
nstep 100
#toldfe 1.0d-6
diemac 6
##############################################################
I found bug file in log file
BROYDEN STEP NUMBER 75 ------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= NaN NaN NaN
rprim= NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
ucvol= NaN Bohr^3
xred=
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
-P-0000 leave_test : synchronization done...
Cartesian coordinates (bohr)
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
FFT (fine) grid used in SCF cycle:
bound: BUG -
Trouble finding boundary of G sphere for
kpt= 0.0000 0.0000 0.0000 and ng= 48 48 48
Action : check that kpt lies reasonably within first Brillouin zone;
else code bug, contact ABINIT group.
Action : contact ABINIT group.
.Delivered 300 WARNINGs and 75 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
Best.
Abdulmutta
Please help me , when I compute optimized structure of rhombohedral phase
I have bug files.
and this is my input files
# PbTiO3 : computation of the total energy
# pure of Ti.
ndtset 15
acell: 7.10 7.10 7.10
acell+ 0.10 0.10 0.10
#Definition of the basis of the geometry relaxation, the volume of the cell is fixed.
optcell 3
ionmov 2
dilatmx 1.2
ecutsm 0.5
# COMMON INPUT DATA
#Definition of the unit cell
angdeg 89.91023363 89.91023363 89.91023363
#Definition of the atom types
ntypat 3
znucl 82 22 8
#Definition of the atoms
natom 5
typat 1 2 3 3 3
xred
0.0 0.0 0.00
0.5 0.5 0.50
0.5 0.5 0.00
0.0 0.5 0.50
0.5 0.0 0.50
#Definition of the planewave basis set
ecut 25.0
pawecutdg 35
pawovlp -2
# find the optimal total energy
ntime 100
tolmxf 1.0d-5
toldff 1.0d-6
#Definition of the k-point grid
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk
0.5 0.5 0.5
#Definition of the SCF procedure
nstep 100
#toldfe 1.0d-6
diemac 6
##############################################################
I found bug file in log file
BROYDEN STEP NUMBER 75 ------------------------------------------------------
Unit cell characteristics (before scfcv) :
acell= NaN NaN NaN
rprim= NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
ucvol= NaN Bohr^3
xred=
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
-P-0000 leave_test : synchronization done...
Cartesian coordinates (bohr)
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
FFT (fine) grid used in SCF cycle:
bound: BUG -
Trouble finding boundary of G sphere for
kpt= 0.0000 0.0000 0.0000 and ng= 48 48 48
Action : check that kpt lies reasonably within first Brillouin zone;
else code bug, contact ABINIT group.
Action : contact ABINIT group.
.Delivered 300 WARNINGs and 75 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
Best.
Abdulmutta