Hi All,
I have a question regarding the U value if I set it to only 2 species in a system that has 3 species in the poscar, the calculation runs anyway but gives an error ( Error code was IERR= 0 Found N= 2 data items).
Does this mean the calculation runs without considering U or with setting U of the extra elements to 0?
question about the U value
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alexey.tal
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Re: question about the U value
Hi samar_fawzy,
I assume you are using VASP 5. Indeed, in VASP 5, if the number of provided parameters in LDAUU is insufficient, the LDA+U is ignored and the execution proceeds without the Hubbard corrections. In VASP 6 this behavior is changed and the code stops if the error in the reader is encountered.
I assume you are using VASP 5. Indeed, in VASP 5, if the number of provided parameters in LDAUU is insufficient, the LDA+U is ignored and the execution proceeds without the Hubbard corrections. In VASP 6 this behavior is changed and the code stops if the error in the reader is encountered.