Re: [SIESTA-L] Problem on using OrderN SolutionMethod for MD relaxation

If I want to do some calculations for something adsorbed on the metal surface, do you mean that it is impossible for me to use the OrderN method? That's right. Although, 100 atoms is not that much and you won't see big difference in calculation time by OrderN vs. Diagonalization.

[SIESTA-L] HCP lattice vectors

Dear SIESTA Users, I am trying to perform calculations on bulk CoI2 (cobalt diiodide) which has the Cd(OH)2/CdI2-type structure (P3-m1 space group). It is a hexagonal close pack (HCP) with the ABAB... structure. I have performed many calculations on fcc, bcc and cubic structures, but I

Re: [SIESTA-L] Compiling ATOM under cygwin

Hi, Try to change it to AUX_OBJS= aux_general.o That file should be in the atom directory. Victor - Dr. Victor Manuel Garcia Suarez Research Assistant | Tlf: 0044 - (0)1524 593 995 Physics Department | Fax: 0044 - (0)1524 844

[SIESTA-L] Compiling ATOM under cygwin

Hello everyone, I'm trying to compile the ATOM program under cygwin and it seems that I need a fortran-90 compiler, which I don't have. The makefile has a line saying AUX_OBJS= auxf95.o # Change if you don't have a fortran-90 compiler but I'm unable to figure out what to write there. Can