Exit Code 9
Posted: Thu Mar 12, 2015 1:01 am
Hello
I'm running a DFPT calculation on an FCC Nickel structure and I'm interested in the (100) surface properties. I have the following POSCAR file:
Below is my INCAR file:
My simulation runs well till the force calculation step and it stops with an exit code 9 when the linear response calculation starts.
Below are my last few lines of the OUTCAR file:
Seems like a problem with the symmetry of my system. What can I do to get past this? I tried several surfaces and they all seem to be stopping at this step.
Any help will be appreciated.
Thanks,
--
Ajey
I'm running a DFPT calculation on an FCC Nickel structure and I'm interested in the (100) surface properties. I have the following POSCAR file:
Code: Select all
FCC Ni
1.0
3.5200000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.5200000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000001
16
Cartesian
0 0 0
1.76 1.76 0
0 1.76 1.76
1.76 0 1.76
0 0 3.52
1.76 1.76 3.52
0 1.76 5.28
1.76 0 5.28
0.88 0.88 7.04
2.64 2.64 7.04
0.88 2.64 8.8
2.64 0.88 8.8
0.88 0.88 10.56
2.64 2.64 10.56
0.88 2.64 12.32
2.64 0.88 12.32
Code: Select all
PREC = High
IBRION = 8
NSW = 1
ENCUT = 500
EDIFF = 1.0e-08
ISMEAR = 0;
ISPIN = 2
SIGMA = 0.01
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
NBANDS = 488
NSIM = 4
Below are my last few lines of the OUTCAR file:
Code: Select all
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple tetragonal cell.
ALAT = 2.4890158698
C/A-ratio = 12.0529564975
Lattice vectors:
A1 = ( 1.7600000000, -1.7600000000, 0.0000000000)
A2 = ( -1.7600000000, -1.7600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -30.0000000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_2v.
The point group associated with its full space group is D_2h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of magnetic symmetry:
=====================================================================
Subroutine MAGSYM returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 1 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The magnetic configuration has the point symmetry C_1 .
Any help will be appreciated.
Thanks,
--
Ajey