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.
```

Code: Select all

```
*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.