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

Dear CRYSTAL Support Team,

I hope this message finds you well.

I have been using the CRYSTAL software for some time and have generally found it to perform very well, particularly for organic molecular systems. However, I have recently encountered persistent SCF convergence issues when working with inorganic materials.

Specifically, I observe that during the self-consistent field (SCF) cycles, the calculations often converge to a metallic solution instead of the expected insulating state. This behavior occurs for several inorganic systems I have tested. For instance, in my current study of a CdS slab (input file attached), calculations using various functionals converge to a metallic state, whereas bulk CdS correctly yields an insulating band gap of approximately 3 eV at the HSE06 level.

For comparison, my VASP calculations for the same systems converge reliably to the correct insulating solution. This suggests that the issue may be related to the SCF procedure in CRYSTAL, particularly for slab or defect systems.

Could you please advise on strategies or recommended settings to avoid this incorrect metallic convergence? Any suggestions or example input configurations would be greatly appreciated.slab-m06.d12.txt

Hi Giacomo,

Many thanks for your answer and suggestions.
It works and will do a double check for the geometry.

Have a good day,
Ilias

Hi Chris,

The reason you only see a few k-points printed is indeed that the printing options are not fully supported in parallel execution. In a parallel run, each MPI process handles a subset of the k-points, and only process 0 writes to the output file. As a result, you’ll only see the k-points assigned to process 0, which can be just a few, or even none, depending on how they are distributed.

By default, the code distributes k-points in a round-robin fashion starting from the last process, so the gamma point is typically assigned to the last process and therefore never printed in a parallel execution.

This behavior applies to both options 66 and 67.

Try running the following input:

NEWK 4 4 1 2 66 999 67 999 END

However, you’ll need to run it on a single process for the eigenvectors to be printed correctly.

If the calculation is too expensive to run on a single process, we may need to find an alternative approach to extract those values (though that won’t be straightforward).

Thank you very much for help!

Dear prof. Erba,

Have You got any time to look into the source maybe? 🙂
Quite interestingly, I have recently noticed that in some other QC code values for the components change a lot (by up to 60%) from run to run, except for the dipole orientation (when the molecular dipole is aligned with z axis). Is (or could be) the reorientation You are referring to connected with this? Seems like something similar to the struggle fir gauge invariance in NMR calculations...

Hi,

We provide a distribution of precompiled object files that can be linked on this architecture. You should be able to build and run CRYSTAL23 successfully using those.

We do not have specific performance optimization data or configuration recommendations for the KNL platform. Performance is highly dependent on the system setup and workload characteristics, so we recommend running a few short benchmarks to identify the best configuration for your case.

As regards OpenMP, the optimal number of threads depends on your memory limitations; however, we recommend not exceeding 8 threads per MPI process.

Let me know if you have any further questions.

Hello,

I am studying a particular Perovskite structure. I performed COHP calculation to understand the bond strength. As per the paper mentioned in the manual (PCCP,17,31023-31029 (2015) -"Integration of the COHP diagram is a measure of bond strength (in units of energy)).

But when I perform the COHP analysis and integrated till Fermi level, I am getting a positive value for the integrated COHP, that means the bond is unstable right ?, which is not possible since it is a very well experimentally observed structure. Attached below are the COHP and integrated COHP plot between oxygen and Ni atom within the considered unit cell.

COOP_COHP_Plot.png Integrated_COHP_Plot.png

Any suggestions ? I am attaching the input and COHP files from properties calculation.

Thanks in advance for your help !

COHP.dat
INPUT.d3

Regards,
Rams

Hello!
Help with the problem! When you try to run geometry optimization for configurations, only the geometry optimization of the original connection is started. I am attaching a view of a part of the input file, as it is all set.

CRYSTAL
0 0 0
194
3.065 17.656
4
22 0 0 0.5
14 0 0 0.75
22 0.666666 0.333333 0.364919
6 0.333333 0.666666 0.427507
SCELCONF
1 0 0
0 1 0
0 0 1
RUNCONFS
ATOMSUBS
22 273
END
OPTGEOM
MAXCYCLE
500
END
END

Thank you!

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Hi Alessandro,

Thank you for your reply. I will use an isotropic shrink. I find it strange, though, to have the warning message as the structure was optimised. Anyway, I will rerun that.

Kind regards,
Pierre

Either way, seems you got your geometry for further optimization 🙂
Cheers,
A

Hi,

There may not be an option to "plot" orbital-resolved bands directly, but there is an option to compute and print principal atomic orbitals contributions to selected eigenvectors. See the ANBD keyword of the PROPERTIES module (page 307 of the CRYSTAL23 User's Manual).

Yes, if your system is 2D, you can use the usual BAND keyword of the PROPERTIES module to define a 2D path to compute and plot the band structure (page 309 of the CRYSTAL23 User's Manual).

If you need help on a specific system, just let me know

Thanks Giacomo, much appreciated,

Chris

Hi Rams,

The need for relatively high values of FMIXING is not unusual, so what you are observing is expected. That said, you are correct that if FMIXING is set extremely high (close to 100%), there is a risk that the SCF procedure may reach converge before reaching the "true" ground state. This is not unique to your system, it is a general trade-off with strong damping.

To improve robustness while still guiding the calculation toward the correct solution, you can try:

Increasing TOLDEE: this tightens the SCF energy convergence criterion and will allow the SCF to continue reaching the minimum even with high FMIXING. Keep in mind, however, that this will typically require many more SCF cycles. Combining mixing with other stabilization strategies, such as level shifting (LEVSHIFT) or electronic smearing (SMEAR) (if applicable to your system), which often reduce the need for such extreme damping.

Hi Giacomo,

That's a very useful answer, thank you!

Chris

Dear esmuigors
esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

Should I only take the atoms labelled by "T" if the lattice is tetragonal, and which ones are to be taken in case of an orthorombic one? Or does "T"'and "F" stand just for "TRUE"'and "FALSE"?

You are correct T and F stand for 'TRUE' and 'FALSE'.

esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

I am actually talking about the standard runPcry23 script. Perhaps it should not be like that? Or should I modify this script?

That script already contain the few line of codes I suggested you, if not feel free to modify it and add those lines.

esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

Actually, I have now tried using only the "T"-labeled atoms and got this error:

ERROR **** geometry **** FORMAT ERROR IN INPUT DECK

I checked the input on top of the CS2_B1WC.pob_tzvp_rev2_gamma_onlyT.out file it seems like you are defining six atoms in the asymmetric unit, but only two atomic positions are specified in the input.

CRYSTAL 0 0 0 64 6.34350113 5.54788046 9.71085545 6. ! Definitions of the number of atoms in the asymmetric unit 6 0.000000000000e+00 0.000000000000e+00 -5.000000000000e-01 16 2.303037287581e-17 3.119080311720e-01 1.207617820468e-01 ATOMSYMM ...

The number of atoms in the asymmetric unit and the position specified should always match.

I hope this helps you,

Best,

eascrizzi Thank you for your help.

Sure. I will try it. Thankyou so much.