Hi,
I just noticed that the manual is a bit unclear about the difference in the input between SPINLOCK and SPINLOC2.
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). Furthermore, in the calculation, if using SPINLOC2 with 6 or 6.0 as the spin (as defined in the table), crystal defaults to SPINLOCK. (I'm now looking at high spin Ni2+ with 3 nickel per unit cell.)
This sentence in SPINLOC2: "Additionally, it is possible to set the value of SPIN to a real number." is what intrigued me.

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.
For debugging, I tried SPINLOC2 SPIN 4.5 and it actually use SPINLOC2 as requested.

Thanks,
Jean

Hi,
Yes, of course. Sorry for not including them earlier.
Best,
Jean
metcofs-2d-pc-co-prist-ils35-opt-pob_dzvp_rev2.d12
metcofs-2d-pc-co-prist-ils35-opt-pob_dzvp_rev2.out

Hi again,
I'm now running into the same issue with PBESOLXC in a periodic calculation (3 Co in the assymetric unit) that uses:
nodiis
maxcycle
750
fmixing
90
spinlock
3
-3

Best,
Jean

So, in short, everything that I tried (ATOMSPIN, NODIIS, explicitly give the basis set and combining all three) failed. Either with a similar error ("NaN" during SCF) or SIGSEGV ("forrtl: severe (174): SIGSEGV, segmentation fault occurred").

Aleks Thanks for the suggestions. I'll try them and keep the post updated.

Hi,

I'm currently running some molecular calculation as tests before going to periodic one of porphyrin with Co2+.
I'm using spin DFT with a spinloc2 1 -5 setting (with HSEsol).
With POB-DZVP, the calculation finishes successfully while with rev2 it fails after the 4th SCF cycle (sometimes the 3rd) with the good old "NaN at SCF".
I'm not sure what to try beside giving it more memory (which gives the same results) as those are my first calculation with metals.

I'm not sure if it's even a bug but since POB-DZVP works and not POB-DZVP-REV2, I figure that there's something that I cannot control at play.

Best,
Jean

PS: I also tried with FMIXING 60, spinlock instead of spinloc2, tighter tolinteg but got the same problem.

por_co-opt-pob_dzvp_rev2.d12 por_co-opt-pob_dzvp_rev2.out

Hi all,
I'm working on large unit cells (300+ atoms).
With the computational resources that I have, I cannot run the frequency calculation "reasonably".
Does anyone knows if there would be a trick such as running subsequent calculation using restarts and fragments of increasing size? Or even better, having multiple calculations with different parts of the cell and bringing them all together for the thermodynamics?
Thanks in advance,
Jean