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Dear admin,

While performing IBRION = 7 in combination with Selective dynamics to target specific second derivatives, I always encounter an error at the final stage after all specified iterations have been performed:

MKL ERROR: Parameter 8 was incorrect on entry to DSYEV
internal ERROR in INV_SECOND_DERIV Call to routine DSYEV failed! Error code was
-8

While if I only use IBRION = 7, I get no such error. It therefore appears to me that the sizes passed to the DSYEV routine are incorrect when Selective dynamics are used. Is this error a behavior I should expect in my case or do I in fact have an MKL installation issue?

I do get the relevant second derivatives as they are written before the calculation of the eigenvalues are attempted. So I am not depending on vasp to finish the final stage. However, I have to manual stop vasp since it will not exit normally.

Cheers,
/Dan




<span class='smallblacktext'>[ Edited ]</span>

dear Dan, have you tried to use an alternative LAPACK instead of the mkl-one (just to check whether the error is due to a problem with the mkl-installation or more general? (the parameter which causes the error is the square of the
numbers of the degrees of freedom in the call which fails).
you can eg to compile vasp with the lapack_double in vasp.5.lib
(just for that single test)

I have found the same problem with the same error message when using MKL. If I use goto2 library + lapack_double I get an error as well at the same point, with the message:

On entry to DSYEV parameter number 8 had an illegal value

Best,

Roberto