[SIESTA-L] Phonon Eigenvectors

Dear Siesta users and developers, I would like to know if the phonon eigenvectors correspond to real atomic displacements for a given eigenfrequency. Best Regards, Benjamin Soule de Bas -- UTS CRICOS Provider Code: 00099F DISCLAIMER: This email message and any accompanying attachments may

[SIESTA-L] Implementation of MD in Siesta

Dear Siesta users and developers, I would like to know if the MD implementation in Siesta is "classical", i.e. if the forces are calculated at the ab initio level and then applied to classical equations of motions of the ions (following for instance a Verlet-based algorithm), or if the wavefunc

[SIESTA-L] Total energy in SystemLabel.MDE

Dear Siesta users, I would like to know what is the difference between the total energies reported in the SystemLabel.out and SystemLabel.MDE files. I have run Nose MD on clusters and obtained very different values for the total energy from the two files. I suspect they do not correspond to the

[SIESTA-L] OrderN and k-sampling

Dear Siesta users, I would like to know if it is possible to use the OrderN method with a k sampling of more than one k point? Best Regards, Benjamin Soule de Bas -- UTS CRICOS Provider Code: 00099F DISCLAIMER: This email message and any accompanying attachments may contain confidential

[SIESTA-L] OrderN method

RROR: zero neighbors for orbital  16 Could anyone give me some hint on how to solve the problem? Best Regards, Benjamin PS: Both clusters are running without any problem using the diagonalization method. Benjamin Soule de Bas PhD candidate University of Technology, Sydney UTS CRICOS Pro