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aflow/aconvasp

S. Curtarolo, D. Morgan, W. Setyawan, R. Chepulskyy, G. Hart, O. Levy.
Aflow: software for high-throughput calculations of materials properties.
Linux-Intel and Mac_OSX_Intel binaries included in the distribution.



Aflow is a computational software designed to calculate properties of materials in a high-throughput fashion.
The source code is available for general use and can be compiled and installed from this site. It may be used freely, but if used to produce published material should be appropriately cited as specified in the code.
The software is available as is, without support. We are unable to respond to queries. However, we are open to productive collaborations to improve the software and enhance its power to deal with novel materials problems.
The software is designed to run on top of VASP (for which you need to have a license) but can be adapted easily to run with other ab-initio packages.

History: AFLOW merged two projects: convasp (a software written by Dane Morgan and Stefano Curtarolo at MIT) and aflow1 (a software written by SC to run VASP calculations by producing sets of INCAR/POSCAR/KPOINS/POTCARS). Aflow1 was updated up to version 1.72, then merged into aflow1+convasp and later became aflow2+aconvasp, which is currently in version 3.0 (it expanded from 5000 lines to more than 110,000 lines of C++ code !!). Currently in includes contributions by Anton van der Ven (symmetry tricks), Wahyu Setyawan (mostly on aconvasp for electronic structure calculations), Roman Chepulskyy, Gus Hart (implementation of the ordered list of structures), Ohad Levy (prototypes), Raymundo Arroyave (prototypes), and Mike Mehl (prototypes). We are currently working on a set of applications that will be slowly integrated into aflow and improve its high-throughput capabilities to search for and predict better materials and aid in the development of novel materials.

aflow VS aconvasp: aconvasp and aflow are essentially the same package sharing routines and ideas (why code twice if you can code once?): aflow is built to run and analyze data by itself. aconvasp lets the user analyze data generated by aflow or by other packages. In principle, they are the same executable but called in two different ways. aflow works though input files called aflow.in (look at the help), while aconvasp works through position files (POSCARS for VASP, but also meta-position files like ABCCAR and WICKCAR), and can generate/read input files for aflow. Software: Download URL is here: [aflow.tgz]. To compile the code look for instructions inside README_1st. You need a modern implementation of g++ (it works with all the 4.*). The software compiles in all Linux systems we tried, including MAC-OSx and Windows-CYGWIN. Some instructions are here: [aflow.pdf | aconvasp.pdf | apennsy.pdf].

Aflow has generated more than 535 binary intermetallic phase diagrams.
Aflow is generating a huge library of band structures of all the ICSD compounds.
Aflow contains high-throughput, cluster-expansion, electronic structure, and vibrational optimization code.



NEWS:
  • 3/28/2012. Version 30365 of the aflow/aconvasp binary has been released (for GNU/Linux-64). It contains frozsl/findsym code, donated by Harold Stokes. [aflow_30365_amd64.tgz]

  • 3/23/2012. The article describing the aflowlib.org consortium is here:
    S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012). [doi=10.1016/j.commatsci.2012.02.002] [pdf]


  • 3/3/2012. The article describing the aflow software is here:
    S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012). [doi=10.1016/j.commatsci.2012.02.005] [pdf]


         Energy Materials Laboratory - Curtarolo Group - Mechanical Engineering and Materials Science - Duke University, 144 Hudson Hall, Box 90300, Durham NC 27708