JDFTx crashes with assert when I use add-U for La(OCNV15 PP library).
Joint Density Functional Theory
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#21 JDFTx crashes with assert when I use add-U for La(OCNV15 PP library).
it emits
/jdftx/electronic/SpeciesInfo_atomic.cpp:186: setAtomicOrbitals:
Assertion 'int(n) < nAtomicOrbitals(l)' failedapplication called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Each form of construction crashes it:
add-U La f 5.5
add-U La 4f 5.5
add-U La 5d 9.
Same things for Sn do not make any errors.
My input files are in attachment.
The orbital code should be for the pseudoorbital i.e. f or 1f is the first f orbital in the valence set of the pseudopotential, 2f is the next one and so on.
Therefore your 4f and 5d examples fail because they try to access the 4th and 5th f and d shell respectively.
Your f example is logically correct, except that your pseudopotential does not have any f electrons counted as valence, and have instead been included in the core. it is only possible (or sensible) to add U to electrons in the plane-wave calculation and not within the pseudopotential cores.
Therefore, if you want to study f electron properties, you will need a pseudopotential that has them in the valence set.
Shankar