A possible "work-around" just came to my mind. As far as I understand, your job successfully completed the first deformation (STRAIN 1) to later fail during the next deformation (STRAIN 3) with the following error:
ERROR **** SCF **** SG_IRR ALLOCATION ERROR: ALREADY ALLOCATED
It looks like some arrays are not properly deallocated when moving from one deformation to the next. A possible work-around would be to compute each deformation in an independent calculation. You can use the DEFORM option to specify what deformations should be active. For instance with:
ELASTCON
PRINT
DEFORM
0 0 1 0 0 0
END
you would be asking to consider just the third deformation as active. With PRINT you ask for extended printing options. You will find the computed elastic constants for the third row of the elastic tensor printed in the output.
As for your calculation there are only three symmetry-independent deformations:
LIST OF ACTIVE DEFORMATIONS:
1
3
4
you could have all the elastic constants by running three calculations. One with:
ELASTCON
PRINT
DEFORM
1 0 0 0 0 0
END
a second one with
ELASTCON
PRINT
DEFORM
0 0 1 0 0 0
END
and a third with
ELASTCON
PRINT
DEFORM
0 0 0 1 0 0
END
Let me know if this helps.
