OPTGEOM fail during ELASTCON
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Hi,
I encountered a problem with the geometry optimization failing during Elasticity calculation.
(ERROR **** OPTGEOM **** SCF FAILED - OPTGEOM STOP). I tried to insert NOOPTGEOM Keyword to skip optimization and test input, but it still tries to optimize.
If someone has tips I am happy to try.
I use CRYSTAL14. -
Hi,
The keyword PRESSURE requires the keyword PREOPTGEOM to pre-optimize the structure at the desired pressure of 15 GPa.
It is recommended to increase the level of printing in the output with the PRINT keyword to better see what is happening.
Please, try with the following input:
ELASTCON
PRINT
PREOPTGEOM
PRESSURE
15
END
ENDand let me know what you get.
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Hi,
I got the new output, but it seems to have the same error code and the PRINT command did not really add new information as far as I could see.
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