Publications

aflow/aconvasp
S. Curtarolo, D. Morgan, W. Setyawan, R. Chepulskyy, G. Hart, O. Levy.
Aflow: software for high-throughput calculations of materials properties.


Aflow is a computational software to calculate properties of materials in a high-throughput fashion.
The source code is available for general use (GNU-GPL-3), you can compile and install it. Feel free to do whatever you want but if you use the software for your publications, it would be appropriate if you cite the authors as specified in the code.
The software comes for free, as is, and without support (we have no time to answer). However, we are open to productive collaborations increasing the power of the software and leading to the solutions of novel materials problems.
The software is thought and built to be run on top of VASP (you need to have a license for it) but it 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 a set of INCAR/POSCAR/KPOINS/POTCARS). Aflow1 was updated up to version 1.72 while aflow+convasp became aflow2+aconvasp and it is currently in version 3.0 (we went from 5000 lines to more than 110,000 lines of C++ code !!). Currently we have 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 problems which will be slowly integrated in aflow to generate a high-throughput package to predict, develop and search for better materials.

aflow VS aconvasp: aconvasp and aflow are really-really 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 is built to let the user analyze data generated by aflow or by other packages. Really 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.*). aconvasp and aflow are really-really the same package using the same routines and the same ideas: aflow is built to run and analyze by itself. The software compiles in all Linux systems we tried, in MAC-OSx and in Windows-CYGWIN. Some instructions are here: [aflow.pdf | aconvasp.pdf | apennsy.pdf]. We are not native English speakers so please forgive us for the non perfect text.

Aflow has generated more than 535 binary intermetallic phase diagrams: If you need the low-temperature phase stability diagram of one the following systems please contact Stefano Curtarolo AgAu AgCd AgCo AgCr AgCu AgFe AgHf AgHg AgIr AgLa AgMg AgMn AgMo AgNb AgNi AgOs AgPd AgPt AgRe AgRh AgRu AgSc AgTa AgTc AgTi AgV AgW AgY AgZn AgZr AlHf AlMg AlPd AlPt AuCd AuCo AuCr AuCu AuFe AuHf AuHg AuIr AuLa AuMg AuMn AuMo AuNb AuNi AuOs AuPd AuPt AuRe AuRh AuRu AuSc AuTa AuTc AuTi AuV AuW AuY AuZn AuZr BaHf BaMg BaPd BaPt BeHf BeMg BePd BePt BHf CaHf CaMg CaPd CaPt CdCo CdCr CdCu CdFe CdHf CdHg CdIr CdLa CdMg CdMn CdMo CdNb CdNi CdOs CdPd CdPt CdRe CdRh CdRu CdSc CdTa CdTc CdTi CdV CdW CdY CdZn CdZr CoCr CoCu CoFe CoHf CoHg CoIr CoLa CoMn CoMo CoNb CoNi CoOs CoPd CoPt CoRe CoRh CoRu CoSc CoTa CoTc CoTi CoV CoW CoY CoZn CoZr CrCu CrFe CrHf CrHg CrIr CrLa CrMn CrMo CrNb CrNi CrOs CrPd CrPt CrRe CrRh CrRu CrSc CrTa CrTc CrTi CrV CrW CrY CrZn CrZr CuFe CuHf CuHg CuIr CuLa CuMg CuMn CuMo CuNb CuNi CuOs CuPd CuPt CuRe CuRh CuRu CuSc CuTa CuTc CuTi CuV CuW CuY CuZn CuZr FeHf FeHg FeIr FeLa FeMn FeMo FeNb FeNi FeOs FePd FePt FeRe FeRh FeRu FeSc FeTa FeTc FeTi FeV FeW FeY FeZn FeZr GaHf GaMg GaNi GaPd GaPt GeMg GePd GePt HfHg HfIn HfIr HfK HfLa HfLi HfMg HfMn HfMo HfNa HfNb HfNi HfOs HfPb HfPd HfPt HfRe HfRh HfRu HfSc HfSn HfSr HfTa HfTc HfTi HfTl HfV HfW HfY HfZn HfZr HgIr HgLa HgMg HgMn HgMo HgNb HgNi HgOs HgPd HgPt HgRe HgRh HgRu HgSc HgTa HgTc HgTi HgV HgW HgY HgZn HgZr InMg InPd InPt IrLa IrMg IrMn IrMo IrNb IrNi IrOs IrPd IrPt IrRe IrRh IrRu IrSc IrTa IrTc IrTi IrV IrW IrY IrZn IrZr KMg KPd KPt LaMn LaMo LaNb LaNi LaOs LaPd LaPt LaRe LaRh LaRu LaSc LaTa LaTc LaTi LaV LaW LaY LaZn LaZr LiMg LiPd LiPt MgPd MgPt MnMo MnNb MnNi MnOs MnPd MnPt MnRe MnRh MnRu MnSc MnTa MnTc MnTi MnV MnW MnY MnZn MnZr MoMg MoNb MoNi MoOs MoPd MoPt MoRe MoRh MoRu MoSc MoTa MoTc MoTi MoV MoW MoY MoZn MoZr NaMg NaPd NaPt NbMg NbNi NbOs NbPd NbPt NbRe NbRh NbRu NbSc NbTa NbTc NbTi NbVv NbW NbY NbZn NbZr NiOs NiPd NiPt NiRe NiRh NiRu NiSc NiTa NiTc NiTi NiV NiW NiY NiZn NiZr OsMg OsPd OsPt OsRe OsRh OsRu OsSc OsTa OsTc OsTi OsV OsW OsY OsZn OsZr PbMg PbPd PbPt PdMg PdPt PdRe PdRh PdRu PdSc PdTa PdTc PdTi PdV PdW PdY PdZn PdZr PtMg PtPd PtRe PtRh PtRu PtSc PtTa PtTc PtTi PtV PtW PtY PtZn PtZr RbMg RbPd RbPt ReMg RePd RePt ReRh ReRu ReSc ReTa ReTc ReTi ReV ReW ReY ReZn ReZr RhMg RhPd RhPt RhRu RhSc RhTa RhTc RhTi RhV RhW RhY RhZn RhZr RuMg RuPd RuPt RuSc RuTa RuTc RuTi RuV RuW RuY RuZn RuZr ScMg ScPd ScPt ScTa ScTc ScTi ScVv ScW ScY ScZn ScZr SiMg SiPd SiPt SnMg SnPd SnPt SrMg SrPd SrPt TaMg TaPd TaPt TaTc TaTi TaV TaW TaY TaZn TaZr TcTi TcV TcW TcY TcZn TcZr TiMg TiPd TiPt TiVv TiW TiY TiZn TiZr VMg VPd VPt VW VY VZn VZr WMg WPd WPt WY WZn WZr YMg YPd YPt YZn YZr ZnMg ZnPd ZnPt ZnZr ZrMg ZrPd and ZrPt.

On-going work: 1) make high-temperature phase diagrams of the systems specified above. 2) search/construct and calculate better materials for catalysis and energy needs. 3) implement the phase stability calculation at the nanoscale including surface free energies (sigma) and surface tension excess free energies (gamma).

Li-Mg low-T phase diagram (2 days of calculations with aconvasp generating input files and aflow --multi to calculate structures)


Band structure of LiB-MS1 (the first superconductor designed from scratch [Kolmogorov-Curtarolo]). (6 hours of calculations with aconvasp generating the input file and aflow --mpi performing the calculation in the workstation hosting this same website).



GNU LICENSE
Copyright (C) 2003-2009 S. Curtarolo, D. Morgan, W. Setyawan, R. Chepulskyy, G. Hart, O. Levy.

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/ or gpl-3.0.txt .