Re: [SIESTA-L] Problem with lattice parameter of Cr

> Dear all, > I have something unclear with lattice parameter of GGA Siesta calculation > on > Body centered Cr. > Calculation without SpinPolarized gives lattice parameter a=2.89 > Angstrom. > The experimental value is a=2.88. > Same calculation with "SpinPolarized= True" gives a=3.94 Angstrom

[SIESTA-L] Problem with lattice parameter of Cr

Dear all, I have something unclear with lattice parameter of GGA Siesta calculation on Body centered Cr. Calculation without SpinPolarized gives lattice parameter a=2.89 Angstrom. The experimental value is a=2.88. Same calculation with "SpinPolarized= True" gives a=3.94 Angstrom which is very d

Re: [SIESTA-L] Severe Error

Just realized the problem, for some reason the program was not calculating my primitive cell correctly, but now I used the LatticeVectors block and it was fixed. Thanks for the help 2009/5/31 Edan Scriven > I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies > block. Try rem

[SIESTA-L] CNT and molecules Interaction Simulation

Dear All Hello, I am working on interaction of carbon nanotubes and others molecules such as CO2 or NH3. I have prepered attached input file (CNT-CO2.fdf) and run it but after 2 or 3 SCIs in cgwf my energy and gradient are NaN. I try to test differents configuration for exchange and corelation

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

Hi Lydia The references given by Shi are the fundamental ones for pseudopotential theory. If you wanted to acknowledge the program, the person behind it is Alberto Garcia. best Emilio shihitwh wrote: Dear Nemec, Here are some articles about citaion of Atom. Original idea of the ab-initio