Error in running permutation similar to EX13

[Roberto L. Iglesias Pastrana]

Dear all,

I've been trying to reuse EX13 for a different set of three atomic species. The total number of atoms is 128 and I've got 76, 21 and 11 of each type, respectively. I'd like to find the best generalized version of the SQS, as the description of the CoTiO suggests. However, and contrary to the example, I'd rather not fix positions of any species, as was the case in the example for the oxygens.

I keep getting the warning:

Permutation : Failed to do Permutation in 50 attempts, switch to Random!

I do not know if I've bumped into a limitation of the code itself, since I have not written a "50" explicitly anywhere in my INPUT.txt, that looks like the following:

******************************************
*      TYPE OF RUN AND SYSTEM            *
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
300   : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)

% optType
-4
% EndOptType

% atomType
Cr Ni Fe
% EndAtomType

% numSpecies
21 11 76
% EndNumSpecies
******************************************
*               POPULATION               *
******************************************
30    : populationSize
0     : initialPopSize
40    : numGenerations
20    : stopCrit
******************************************
*          VARIATION OPERATORS           *
******************************************
0.00  : fracGene
0.00  : fracRand
0.00  : fracLatMut
0.00  : fracAtomsMut
0.00  : fracTopRand
1.00  : fracPerm
#12    : howManySwaps

% specificSwaps

% EndSpecific

*****************************************
*                 CELL                  *
*****************************************
% Latticevalues
7.6650 7.6650 24.86520 90.0 90.0 120.0
% Endvalues
*****************************************
*   DETAILS OF AB INITIO CALCULATIONS   *
*****************************************
% abinitioCode
0
% ENDabinit

The final result does not preserve the atomic positions at all, it is a random arrangement, as the warning message seems to suggest that the code is doing.

If I simply delete the line

#12    : howManySwaps

I get an "Index exceeds matrix dimensions." error. This is weird, seems kind of random behaviour as well, as I do not see why a commented line should be different to a deleted one. I've found people asking about this particular error message in this google group, but no one has yet answered.

Any piece of advice would be greatly appreciated. Thanks a lot in advance!

Roberto Iglesias

[Xuyan Shen]

Hi Roberto,

Do you find the solution for this? Any help would be very appreciated!

Regards,

Xuyan