Some a problem with the EOS calculation
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Hello, I'm trying to calculate the bulk modulus of elasticity for a solid. I'm entering the following part of text in a *d.12 file:
...
EOS
RANGE
0.99 1.01 3
PRANGE
0 10 5
END
....
DFT
PBE
END
TOLINTEG
7 7 7 7 14
TOLDEE
9
MAXCYCLE
200
SHRINK
6 6
FMIXING
70
PPANThe calculation results return an error:
" ERROR **** SCF **** SG_IRR ALLOCATION ERROR: ALREADY ALLOCATED"Could you tell me what's wrong and what to do?
Thank you. -
Hi Aleksand,
Can you post the full output file? I just want to check in which step the error is generated. -
Dear Giacomo,
Thank you for your quick reply. I am attaching the output file:
file.out -
Hi Aleksand,
We investigated the error you encountered. It was caused by a bug in the EOS option, which has been fixed in CRYSTAL23. Unfortunatly, there is no simple workaround available in CRYSTAL17.What I can think about is to manually perform the volume-constrained geometry optimizations in separate runs and then interpolate the results manually.
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Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.
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