Hi,
jquertin said in SCF fails spinlock with POB-DZVP-REV2:
In the case of SPINLOCK, the manual clearly explain that the NSPIN value is the difference in number of alpha and beta electrons. For SPINLOC2, the text only refers to the spin while the table gives the same definition for SPIN as for NSPIN (in SPINLOCK).
The argument SPIN of SPINLOC2 still represents a number of electrons, as in SPINLOCK.
jquertin said in SCF fails spinlock with POB-DZVP-REV2:
Furthermore, in the calculation, if using SPINLOC2 with 6 or 6.0 as the spin (as defined in the table), crystal defaults to SPINLOCK.
That's right. SPINLOC2 requires a non integer argument. For integer arguments it reduces to SPINLOCK.
jquertin said in SCF fails spinlock with POB-DZVP-REV2:
In short, if I define SPINLOC2 SPIN as 3 (1/2 * 6) or 3.0, crystal defaults to SPINLOCK with NSPIN 3 which is actually half of what I want.
In both SPINLOCK and SPINLOC2, the argument is meant as a number of electrons. Thus, if you have 6 extra up electrons with respect to down electrons, the input value should be 6, not 3. For integer values, SPINLOC2 is of no use.
Hope this clarifies things a little,