Exit Code 9

[ajeyvenkat091]

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:

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 

Below is my INCAR file:

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

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:

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 .

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

[admin]

At this stage the calculation usually stops with the message:
"VASP internal routines have requested a change of the k-point set.
Unfortunately this is only possible if NPAR=number of nodes.
Please remove the tag NPAR from the INCAR file and restart the
calculations."
No such message in your OUTCAR?

[ajeyvenkat091]

At this stage the calculation usually stops with the message:
"VASP internal routines have requested a change of the k-point set.
Unfortunately this is only possible if NPAR=number of nodes.
Please remove the tag NPAR from the INCAR file and restart the
calculations."
No such message in your OUTCAR?

I had got this when I had used the NPAR tag. Then, I removed the NPAR tag. The lines showed above are the last lines in my OUTCAR file.

[admin]

When running your POSCAR and INCAR everything goes normally
with both Monkhorst and Gamma centered automatic mesh (vasp.5.3.4).
However, the lines corresponding to your last lines, slightly differ.

Analysis of magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.

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 .

[ajeyvenkat091]

So, you do not get any error and the linear response finishes successfully?