sphereboundary: BUG
Posted: Mon Jan 23, 2012 8:09 am
Dear Sir
Greetings
I am relaxing alpha uranium structure using given below input file and i am getting the error:
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-P-0000 - newkpt: read input wf with ikpt,npw= 1 424, make ikpt,npw= 1 11798
-P-0000
-P-0000 sphereboundary: BUG -
-P-0000 iloop,igb,mgb= 2 65 64
-P-0000 about to overwrite gbound.
-P-0000
-P-0000 leave_new : decision taken to exit ...
Please suggest me.
Best Regards
Sanjeev
#Crystline Orthorhombic Uranium : computation of the optimal lattice parameter
###############################################################################
ndtset 18
udtset 9 2
# Set 1 : Internal coordinate optimization
ionmov?1 2 # Use BFGS algorithm for structural optimization
ntime?1 25 # Maximum number of optimization steps
optcell?1 0 # Relax only reduced coordinates
tolmxf?1 1.0e-8 # Optimization is converged when maximum force
# (Hartree/Bohr) is less than this maximum
natfixz?1 4 # Fix 4 atoms in z direction
iatfixz?1 1 2 3 4 # These are oxygens
# Set 2 : Lattice parameter relaxation (including re-optimization of
# internal coordinates)
dilatmx?2 3.031 #maximum scaling allowed for lattice parameters
getxred?2 -1 # Start with relaxed coordinates from dataset 1
getwfk?2 -1 # Start with wave functions from dataset 1
ionmov?2 2 # Use BFGS algorithm
ntime?2 25 # Maximum number of optimization steps
optcell?2 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf?2 1.0e-8 # Convergence limit for forces as above
strfact?2 50 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
natfixz?2 4
iatfixz?2 1 2 3 4
strprecon 0.1
#Common input data
#strtarget -0.000169949145 -0.000169949145 -0.000169949145 0.0 0.0 0.0 #targeting 5 GPa
#Starting approximation for the unit cell
acell 5.394517958412098 11.09546313799622 9.366351606805293
angdeg 90 90 90
spgroup 63
brvltt -1
#Definition of the atom types and atoms
natom 4
natrd 2
ntypat 1
typat 2*1
znucl 92
#Starting approximation for atomic positions in REDUCED coordinates
xred 0.00000000 0.59676081 1.23875000
0.00000000 -0.59676081 -1.23875000
#Gives the number of bands, explicitely (do not take the default)
nband 26
occopt 4
tsmear 0.04
#Definition of the plane wave basis set
ecut:? 10
ecut+? 5
ecutsm 0.5
#Definition of the k-point grid
kptopt 1 # Use symmetry and treat only inequivalent points
ngkpt 6 3 3
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the self-consistency procedure
tolvrs 1.0e-18
iscf 7
iprcel 45
nnsclo 12
nline 14
npulayit 16
#Define xc approximation
ixc 3
Greetings
I am relaxing alpha uranium structure using given below input file and i am getting the error:
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
-P-0000 - newkpt: read input wf with ikpt,npw= 1 424, make ikpt,npw= 1 11798
-P-0000
-P-0000 sphereboundary: BUG -
-P-0000 iloop,igb,mgb= 2 65 64
-P-0000 about to overwrite gbound.
-P-0000
-P-0000 leave_new : decision taken to exit ...
Please suggest me.
Best Regards
Sanjeev
#Crystline Orthorhombic Uranium : computation of the optimal lattice parameter
###############################################################################
ndtset 18
udtset 9 2
# Set 1 : Internal coordinate optimization
ionmov?1 2 # Use BFGS algorithm for structural optimization
ntime?1 25 # Maximum number of optimization steps
optcell?1 0 # Relax only reduced coordinates
tolmxf?1 1.0e-8 # Optimization is converged when maximum force
# (Hartree/Bohr) is less than this maximum
natfixz?1 4 # Fix 4 atoms in z direction
iatfixz?1 1 2 3 4 # These are oxygens
# Set 2 : Lattice parameter relaxation (including re-optimization of
# internal coordinates)
dilatmx?2 3.031 #maximum scaling allowed for lattice parameters
getxred?2 -1 # Start with relaxed coordinates from dataset 1
getwfk?2 -1 # Start with wave functions from dataset 1
ionmov?2 2 # Use BFGS algorithm
ntime?2 25 # Maximum number of optimization steps
optcell?2 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf?2 1.0e-8 # Convergence limit for forces as above
strfact?2 50 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
natfixz?2 4
iatfixz?2 1 2 3 4
strprecon 0.1
#Common input data
#strtarget -0.000169949145 -0.000169949145 -0.000169949145 0.0 0.0 0.0 #targeting 5 GPa
#Starting approximation for the unit cell
acell 5.394517958412098 11.09546313799622 9.366351606805293
angdeg 90 90 90
spgroup 63
brvltt -1
#Definition of the atom types and atoms
natom 4
natrd 2
ntypat 1
typat 2*1
znucl 92
#Starting approximation for atomic positions in REDUCED coordinates
xred 0.00000000 0.59676081 1.23875000
0.00000000 -0.59676081 -1.23875000
#Gives the number of bands, explicitely (do not take the default)
nband 26
occopt 4
tsmear 0.04
#Definition of the plane wave basis set
ecut:? 10
ecut+? 5
ecutsm 0.5
#Definition of the k-point grid
kptopt 1 # Use symmetry and treat only inequivalent points
ngkpt 6 3 3
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the self-consistency procedure
tolvrs 1.0e-18
iscf 7
iprcel 45
nnsclo 12
nline 14
npulayit 16
#Define xc approximation
ixc 3