MAXCYCLE is not functional within EOS and PREOPTGEOM

job314

Dear all, I am running EOS calculation with pre optimization. I specify

EOS
RANGE
0.92 1.08 8
PREOPTGEOM
MAXCYCLE
500
END
BASISSET
mTZVP 
DFT
B973C
XLGRID
END

and it registers

INFORMATION **** MAXCYCLE **** MAXIMUM NUMBER OF OPTIMIZATION CYCLES         500

but then at some point in time preoptimization fails after 102 cycles only.

CONVERGENCE TESTS UNSATISFIED AFTER 102 ENERGY AND GRADIENT CALCULATIONS

******************************************************************
* OPT END - FAILED    * E(AU):  -6.954164500406E+03  POINTS  102 *
******************************************************************

aerba

Hi,

Yes, it looks strange, and 102 is a funny number.

Could you try to run a regular optimization (i.e. with OPTGEOM and not within the EOS) and let me know if the same happens?

job314

I have submitted the initial job with OPTGEOM. Alessandro, should all cell parameters+volume change during this EOS preoptimization? Throughout those 102 cycles at every step a,b,c and volume are different (as well as atomic coordinates)

aerba

Yes, the pre-optimization of the EOS is indeed a full structural relaxation where cell/volume/atomic positions are all relaxed at once. If you want me to have a closer look at this case, please send me the input/output files.

job314

aerba well, that converged in 29 cycles. See input and output

aerba

job314 I see, interesting! I don't seem to be able to find the input/output files

job314

Because it went to your email. I will try to focus the communication on this forum from now on. However, there is no way to upload any files as far as I can tell.

job314

I think I found how to attach. Quick reply does not have attachment options. See attached. EOS search where 102 cycles max out (EOS.out) and then simple OPTGEOM (optgeom.out).

aerba

job314 I have checked your attached output files. The OPTGEOM calculation converges to the optimized structure in 29 steps. The PREOPTGEOM calculation within the EOS option converges to the same optimized structure in 25 steps. A lower number of steps in EOS is likely due to the higher accuracy of the computed forces because of tighter default settings in EOS than in OPTGEOM (for instance, TOLDEE is set to 8 in EOS and to 7 in OPTGEOM).

The EOS.out file you shared looks perfectly fine. I can not find any failed geometry optimizations there. After the pre-optimization, the actual constant-volume optimizations are performed (converged in 40, 19, 16, 16, 8 steps, respectively). The output is not complete because I guess the calculation was still running.

job314

Sorry, I have been working fiercely on these cases, must have overwritten many times. Several EOS cases run out of cycles such as this after 102 cycles abive, including this one when I start range at 0.92 lattice constant (according to the online manual examples). Some of these problems went away when I narrowed the range, e.g. start at 0.96