Re: [SIESTA-L] parameters for Si slab calculation

Dear Ruslan, Here you are some suggestions to try to solve the problem, I would do all these changes simultaneously and then see whether it converges: - Use a larger basis set say DZ or DZP - Lower EnergyShift, say from 50 to 20 meV - Lower SplitNorm, say at 0.15 - Larger MeshCutoff, say at 200

Re: [SIESTA-L] Stability

Dear Subhra, The course of action I would take is the following: Firstly make sure that the SIESTA calculation is as exact as possible. To this aim: - Take care that the basis set is the largest (DZDP or better) - That the MeshCutOff is large enough (300 Ry). - Also use relatively low EnergyShift

Re: [SIESTA-L] SIESTA 3.0

Dear all SIESTA users: We are currently working to release a beta version of SIESTA.3.0 in about two weeks time from now. We are looking forward to releasing it and obtaining feedback soon. So please get ready to help us in beta testing it ... Yours, Jose A. -- Jose A. Torres, Ph.D. Manager

Re: [SIESTA-L] Posible SPAM: Citation for ATOM

generation, distributed as part of the SIESTA software package. See http://www.icmab.es/siesta/atom. Yours, Jose A. and Alberto -- Jose A. Torres, Ph.D. Manager of the SIESTA Software -- On Mon, Jun 1, 2009 at 2:01 PM, L. Nemec ln...@cam.ac.uk wrote: Hello! I used ATOM extensively

Re: [SIESTA-L] Fwd: solid vs molecule pressure

David: The solid's pressure is minus the derivative of total energy with respect to volume. More precisely, in siesta, with respect to a uniform scaling of all unit cell vectors and coordinates. For a system of well separated molecules, this definition is nonintuitive, because it includes an