[SIESTA-L] On tutorials

Dear Siesta, The amplitude of variations of the sum of forces (around zero), periodic with the step of the real-space mesh, does indeed depend on MeshCutoff and can be gradually suppressed when increasing the latter. See tutorials on the Siesta web page on this subject. Best regards Andrei

[SIESTA-L] mulliken population?

Dear all users : I have got the result about mulliken population by SIESTA,but I don't know if it is a wrong result,please help me ,the mulliken population of boron atom is 3.826and 3.624,I think that the mulliken population of boron atom should be less than 3, my result as follows:I am

[SIESTA-L] Research Scientist position

Dear all, a Research Scientist position (up to 4 years is available at the Theoretical and Computational Division of the National Nanotechonology Laboratory of CNR-INFM, Lecce, Italy (http://www.theory-nnl.it). Research topics include: -density-functional theory (DFT) modelling of interfaces

Re: [SIESTA-L] mulliken population?

Dear Wang, This kind of problem has been discussed many times on the list, maybe with different atoms. Mulliken population analysis is highly dependent on the basis set and indeed there have been cases of electron transfer, as given by Mulliken analyses, in the wrong sense for very simple

Re: [SIESTA-L] mulliken population?

Dear all users : I have got the result about mulliken population by SIESTA,but I don't know if it is a wrong result,please help me ,the mulliken population of boron atom is 3.826and 3.624,I think that the mulliken population of boron atom should be less than 3, my result as follows:

Re: [SIESTA-L] mulliken population?

Dear Andrei Postnikov: Thank you very much for your reply,and I will follow your advices to deal with my question,if I have another question ,and I will ask you for help.thank you very much again. sincerely zhiyong wang

Re: [SIESTA-L] mulliken population?

Dear Marcos: Thank you very much for your reply,and I will look for other methods to deal with it. sincerely zhiyong wang