ProkopHapala/Fireball-progs

fork of Fireball self consistent local-orbital ab-initio tight binding molecular dynamics code ( https://github.com/fireball-QMD/progs )

Fork of https://github.com/fireball-QMD/progs with cleaned-up code and modified build system. Project aims to reorganize the code and make further development easier.

FIREBALL is a local-orbital DFT implementation of molecular dynamics. The method allows for the simulation and calculation of very large supercells of thousands of atoms or very long MD simulations with ease.

Instalation

Quick build can be done running:

• git clone https://github.com/ProkopHapala/Fireball-progs.git
• cd Fireball-progs
• ./make.sh

The script ./make.sh uses simple python based build system which generated Makefile by running build_utils/gen_makefile.py (currently written in python 2.7).

In case of any problems you may try to do the compilation manually using Makefile-ref generated during recent test-build. To do so run:

• git clone https://github.com/ProkopHapala/Fireball-progs.git
• cd Fireball-progs
• mkdir build
• cp Makefile-ref build/Makefile
• cd build
• make

To test fireball program you can run examples from test folder:

• cd TESTS
• ./distroted_benzene.sh
• ./graphene_2x2.sh

These tests should produce outputs answer.xyz and relaxation.out inside respective folders TESTS/distroted_benzene and TESTS/graphene_2x2

Known issues:

• Make sure to install intel Math Kernel Library (MKL) and link it properly within the scripts (./distroted_benzene.sh and ./graphene_2x2.sh) by chaining the line LD_LIBRARY_PATH=/home/prokop/intel/mkl/lib/intel64:$LD_LIBRARY_PATH according your local system settings.

Support / Service

• Download Fdata (Integral tables, basis-functions)
  • minimal HCNOS (Biology)
  • extended HCNOS (Biology)

Documantation

• For more detials visit: https://fireball-qmd.github.io/
• WIKI
• Open course tutorials, static executables, etc … (log as a guest)

Cite like this:

• Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism
• James P. Lewis , Pavel Jelínek, José Ortega, Alexander A. Demkov, Daniel G. Trabada, Barry Haycock , Hao Wang, Gary Adams, John K. Tomfohr , Enrique Abad, Hong Wang, and David A. Drabold
• Phys. Status Solidi B 248, No. 9, 1989-2007 (2011) / DOI 10.1002/pssb.201147259