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Hi all,


I am trying to do phonon response function calculation. After running my input about 4o hrs, I end up with uncomplete out put. The job stops on the way without any complains. When I check the tmp file it shows error

-P-0000 leave_new : calling XMPI_ABORT...
MPI_ERROR_STRING: MPI_ERR_UNKNOWN: unknown error

In error file, it has errors like

MPI_ABORT was invoked on rank 5 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec has exited due to process rank 1 with PID 32694 on
node comp065 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpiexec (as reported here).
--------------------------------------------------------------------------
[comp065:32690] 7 more processes have sent help message help-mpi-api.txt / mpi-abort
[comp065:32690] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

I would appreciate if any one would suggest me. Here is the input file for V2O5 attched.

Thanks,

Sabin[code]





# V2O5 Response function calculation at Gamma point
ndtset 3
#Initial self-consistent run
#Set 1: Initial self-consistent run
kptopt1 1
tolvrs1 1.0d-18 #need excellent convergence of GS quantities for RF runs
iscf1 5
# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
# Born effective charges in dataset 3

getwfk2 -1
iscf2 -3 #this option is needed for ddk
kptopt2 2 #use time-reversal symmetry only for k points
nqpt2 1 #one wave vector will be specified
qpt2 0.0 0.0 0.0 #need to specify gamma point
rfelfd2 2 #set for ddk wf's only
rfdir2 1 1 1 #full set of directions needed
tolwfr2 1.0d-20 #only wf convergence can be monitored here
# Set 3 : response-function calculations for all needed perturbations
getddk3 -2
getwfk3 -1
iscf3 5
rfdir3 1 1 1 #full set of directions
kptopt3 2 #use time-reversal symmetry only for k points
nqpt3 1
qpt3 0.0 0.0 0.0
rfphon3 1 #do atomic displacement perturbation
rfatpol3 1 2 #do for all atoms
rfstrs3 3 #do strain perturbation
tolvrs3 1.0d-8 #need reasonable convergence of 1st-order quantities

#Definition of the unit cell, relaxed values
acell 22.416362999 6.8432592930 7.1222900674
#acell 22.126994515 6.7006552295 7.4368535200 # These are a b and c respectively for cell(Bohr)
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#Definition of the atom types
ntypat 2 # There is two types of atom
znucl 23 8 # The keyword "znucl" refers to the atomic number of the
#Definition of the atoms xred are copied from relaxed result
natom 14 # There are fourteen atoms
typat 1 1 1 1 2 2 2 2 2 2 2 2 2 2 # First 4 atoms are V, next 10 are O

xred

0.10073566579 0.25000000000 -0.078161896172
0.39926433421 0.25000000000 -0.078161896172
-0.10073566579 0.75000000000 0.078161896172
0.60073566579 0.75000000000 0.078161896172
0.09907607102 0.25000000000 -0.520667908980
0.40092392898 0.25000000000 -0.52066790898
-0.0990760710 0.75000000000 0.52066790898
0.59907607102 0.75000000000 0.52066790898
-0.06673911986 0.25000000000 -0.00048943772578
0.56673911986 0.25000000000 -0.00048943772578
0.06673911986 0.75000000000 0.00048943772578
0.43326088014 0.75000000000 0.00048943772578
0.25000000000 0.25000000000 -0.0065375479383
0.75000000000 0.75000000000 0.0065375479383
# Number of bands
nband 42
ixc 1
#Definition of the planewave basis set
ecut 80.0 # Maximal kinetic energy cut-off, in Hartree
#pawxcdev 0
kptrlatt -4 4 4

4 -4 4

4 4 -4

#Definition of the SCF procedure
nstep 600 # Maximal number of SCF cycles
#iscf 3 # Use conjugate-gradient SCF cycle
diemac 9.0
# enforce calculation of forces at each SCF step
optforces 1