Error in determination the Cu3Al supercell total energy [SOLVED]
Posted: Sun May 18, 2014 8:19 pm
Hello everyone
I just want to determine the total energy of the relaxed Cu3Al, by running the code in parallel with 8 cores, I have the following message in the log file.
And when I run with a single core, it shows me the following message:
Here is my input file, if someone has an idea thank you to tell me how to fix this problem.
Cordially.
I just want to determine the total energy of the relaxed Cu3Al, by running the code in parallel with 8 cores, I have the following message in the log file.
Code: Select all
=====================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)And when I run with a single core, it shows me the following message:
Code: Select all
gstate.F90:596:ERROR
out of memory in cgHere is my input file, if someone has an idea thank you to tell me how to fix this problem.
Code: Select all
#Optimization of the lattice parameters
optcell 1
ionmov 3
ntime 50
dilatmx 1.15
ecutsm 0.5
#Definition of the unit cell
acell 3*11.353
rprim 1 0 0
0 1 0
0 0 1
chkprim 0 # This input variable allows to use non-primitive unit cells.
#Definition of the atom types
ntypat 2
znucl 13 29
#Definition of the atoms
natom 16
typat 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2
xred
0.0 0.0 0.0
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.25 0.25 0.25
0.75 0.25 0.25
0.25 0.75 0.25
0.75 0.75 0.25
0.0 0.0 0.5
0.5 0.5 0.5
0.25 0.25 0.75
0.75 0.25 0.75
0.25 0.75 0.75
0.75 0.75 0.75
#Exchange-correlation functional
ixc 11
iscf 17
#Definition of the planewave basis set
tsmear 0.002
ecut 100
pawecutdg 160
#Definition of the k-point grid
nsym 0
occopt 7
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
nstep 100
tolvrs 1.0d-10
#I/O parameters
optforces 2 optstress 1
prtwf 0 prtden 0 prteig 0Cordially.