Hi, It is not an error, nor a bug in the code. It is just an informational message that is printed whenever you are running a calculation without k-point sampling for a system whose unit cell is not large enough to allow the representation of all orbital interactions (matrix elements of H and S) univocally. This is no problem for a gamma-point calculation, since no phases are needed and matrix elements for different images can simply be added. But the small cell might mean that k-point sampling might make a difference for this system. Also, some analysis tools (those for computation of COOP/COHP curves, for example), will not work properly if the matrix elements of S and H have been "folded". In this case you can use the 'ForceAuxCell' option (see the manual).
Alberto ----- El 27 de Feb de 2019, a las 04:15, Mina Sedighi [email protected] escribió: | Dear Siesta users and developers, | | | Thank you for all of your advice. I am using Siesta version 4.1-b3 on Compute | Canada (graham) cluster. I faced the following error at the first of my CG | simulation: | | | Folding of H and S is implicitly performed | | | As I read in the archive of mailing list, it is a bug of the code. Could you | please guide me how I can fix it? Thank you so much in advance. | | | Best regards, | | Mina
