ELASTCON problem

Igor12

Hello!
I'm having trouble calculating the elastic tensor using the ELASTCON keyword.
Every time, the calculation stops at STRAIN MATRIX 3
The structure's geometry has been pre-optimized.
Could you tell me what the problem might be and if it can be fixed?
INPUT.d12
fort34.txt
fort87.txt

aerba

Let me run some tests

aerba

Hi,

We have run your input files with CRYSTAL23 and the calculation was successful (see attached output file). Are you by any chance running an older version of the program?

Igor12

Hello, aerba!
Thank you very much for the reply! We are indeed using an older version of the program, CRYSTAL17, as we officially purchased it. Unfortunately, despite our strong desire to obtain the newer version, it is currently beyond my capacity to implement this upgrade.

The calculation you sent is very important to us, as it represents the final point for studying the dynamics in our series. Because of this, we are a bit at a loss as to whether it can be used in a future publication. Therefore, we would like to know if there is any possibility to run the ELASTCON calculation using the older version of the software.

aerba

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.