siesta

Electronic structure, DFT, local basis set

Description

Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

CSC provides instructions for compiling Siesta in CSC's environment. The use of Siesta requires a license "Academic license for individuals and groups" from Siesta developers.

News:

2011-11-14

Compile instructions updated for siesta version 3.1 in louhi, vuori and murska.

2008-10-28

PGI optimization flag -fast resulted in incorrect forces. Current makefiles use Pathscale compiler in louhi and PGI compiler without -fast optimization in murska. Please contact CSC's optimization support before running large production runs.

2008-10-20, 2008-10-07

Build instructions update

2007-11-15 

Siesta support page at CSC opened 

Build instructions

Siesta compiles and runs on CSC's Cray XT4/5 louhi.csc.fi and HP Opteron clusters vuori.csc.fi and murska.csc.fi. First, get a valid license and the source code from Siesta developers. Then, the compile instructions INSTALL and the machine dependent makefiles are found in

/fs/appl/linux/x86_64/appl/nano/siesta/3.1/INSTALL
/fs/appl/linux/x86_64/appl/nano/siesta/3.1/louhi-mpi-pgi.make
/fs/appl/linux/x86_64/appl/nano/siesta/3.1/vuori-mpi-pgi.make
/fs/appl/linux/x86_64/appl/nano/siesta/3.1/murska-mpi-pgi.make

If you need further help, find bugs or nice performance optimizations, contact helphesk@csc.fi.

References

1. “Self-consistent order-N density-functional calculations for very large systems”, P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B (Rapid Comm.) 53, R10441-10443 (1996).
2. “The SIESTA method for ab initio order-N materials simulation” J. M. Soler, E. Artacho,J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matt. 14, 2745-2779 (2002).