GIBBS2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
GIBBS2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation
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DOI：
10.1016/j.cpc.2011.05.009
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发表时间：
2011-10-01
影响因子：
6.3
通讯作者：
Luana, Victor
中科院分区：
文献类型：
--
作者：
Otero-de-la-Roza, A.;Abbasi-Perez, David;Luana, Victor
在本系列的第二篇文章中，我们介绍了 GIBBS2 代码，它是原始 GIBBS 程序的 Fortran90 重新实现 [Comput.物理。交流。 158 (2004) 57] 用于计算准调和近似下固体的压力-温度相关热力学性质。我们利用第一篇论文中进行的详细分析来实现稳健的拟合技术。此外，还引入了引入温度效应的新模型，从原始文章中包含的简单德拜模型到需要每个计算体积的声子态密度的完整准谐波模型。其他有趣的新颖功能包括经验能量修正，它可以纠正由于选择交换相关函数、电子对自由能的贡献以及相图的自动计算而引起的平衡体积计算中的系统误差。随源代码一起提供了用户指南形式的完整文档以及一整套测试和示例数据。程序摘要程序标题：GIBBS2目录标识符：AEJI_v1_0程序摘要 URL：http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.html程序可从：CPC 程序库，女王大学，贝尔法斯特，北爱尔兰许可条款：GNU 通用公共许可证， v3号分布式程序中的行数，包括测试数据等：936 087No.分布式程序字节数，包括测试数据等：8 596 671 分发格式：tar.gz 编程语言：Fortran90 计算机：任何运行的 Unix/Linux 操作系统：Unix、GNU/Linux 分类：7.8 外部例程：部分 minpack、pppack 和 slatec 库（从 www.netlib.org 下载）随程序一起分发。问题性质：给定静态E(V) 曲线，以及可能的振动信息（例如声子态密度），在准调和近似框架内计算任意温度和压力下固体的平衡体积和热力学性质。附加说明：本文第一部分已对状态方程拟合进行了详细分析，并在此处提供的代码中实现。运行时间：所提供的测试只需几秒钟即可运行。 (C) 2011 Elsevier B.V. 保留所有权利。
In the second article of the series, we present the GIBBS2 code, a Fortran90 reimplementation of the original GIBBS program [Comput. Phys. Commun. 158 (2004) 57] for the calculation of pressure-temperature dependent thermodynamic properties of solids under the quasiharmonic approximation. We have taken advantage of the detailed analysis carried out in the first paper to implement robust fitting techniques. In addition, new models to introduce temperature effects have been incorporated, from the simple Debye model contained in the original article to a full quasiharmonic model that requires the phonon density of states at each calculated volume. Other interesting novel features include the empirical energy corrections, that rectify systematic errors in the calculation of equilibrium volumes caused by the choice of the exchange-correlation functional, the electronic contributions to the free energy and the automatic computation of phase diagrams. Full documentation in the form of a user's guide and a complete set of tests and sample data are provided along with the source code.Program summaryProgram title: GIBBS2Catalogue identifier: AEJI_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public License, v3No. of lines in distributed program, including test data, etc.: 936 087No. of bytes in distributed program, including test data, etc.: 8 596 671Distribution format: tar.gzProgramming language: Fortran90Computer: Any running Unix/LinuxOperating system: Unix, GNU/LinuxClassification: 7.8External routines: Part of the minpack, pppack and slatec libraries (downloaded from www.netlib.org) are distributed along with the program.Nature of problem: Given the static E(V) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation.Additional comments: A detailed analysis concerning the fitting of equations of state has been carried out in the first part of this article, and implemented in the code presented here.Running time: The tests provided only take a few seconds to run. (C) 2011 Elsevier B.V. All rights reserved.