1. I'm trying to run magnetizability calculations, testing a simple system just to get some numbers (LiH+ doublet, PBE/3-21G), but the program crashes in ABACUS:
Code: Select all
Number of electrons from numerical integration: 1.999999
Number of electrons from orbital occupations: 3.000000
Error in the number of electrons: -1.000001
Error larger than DFTELS (set input): 0.001000
Calculation aborted.
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*SCF INPUT
.DOUBLY OCCUPIED
1
.SINGLY OCCUPIED
1
2. The number of electrons are reported incorrectly for any open-shell HF or DFT calculation; active electrons aren't counted, only
2*NISHT
. From the same calculation, which should be a doublet with 3 electrons:Code: Select all
Number of electrons : 2
Orbital occupations : 1
Code: Select all
Number of electrons : 2
Orbital occupations : 1
Wave function specification
block is correct, though.