| 查看: 4881 | 回复: 18 | ||||||
| 【奖励】 本帖被评价10次，作者hakuna增加金币 8 个 | ||||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||||
[资源]
alamode--可以配合VASP作进一步计算的小软件
|
||||||
|
来源：https://github.com/ttadano/alamode Introduction ALAMODE is a scientific software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles. Features General Extraction of harmonic and anharmonic force constants based on the supercell approach Applicable to any crystal structures and low-dimensional systems Accurate treatment of translational and rotational invariance Interface to VASP, Quantum-ESPRESSO, and xTAPP codes Parallelization with MPI+OpenMP Harmonic properties Phonon dispersion Phonon DOS, atom-projected phonon DOS Two-phonon DOS Vibrational thermodynamic functions (heat capacity, entropy, free energy) Mean-square displacement Animation and visualization of phonon modes (requires VMD or XCrysDen) 3-phonon scattering phase space Phonon-isotope scattering rate Participation ratio for analyzing localization of phonon modes Anharmonic properties Gruneisen parameter via cubic force constants Lattice thermal conductivity by BTE-RTA Cumulative thermal conductivity Phonon linewidth due to 3-phonon interactions Phonon frequency shift due to 3- and 4-phonon interactions Temperature-dependent effective potential method Prerequisite C++ compiler LAPACK libarary MPI library Boost C++ library Download You can download the latest and previous versions of ALAMODE at http://sourceforge.net/projects/alamode . You can also clone the repository as $ git clone http://github.com/ttadano/alamode.git If you download the github version, please use the 'master' branch. Install The directories alm/, anphon/, and tools/ contain separate Makefiles. Please modify the Makefiles appropriately by changing variables such as CXX, CXXFLAGS, or MPICXX. Then, execute "make" will create the binary for each program. Documentation For more details about ALAMODE including tutorial, input parameters, and output files, please visit the following webpabe. http://alamode.readthedocs.org License Copyright (c) 2014, 2015, 2016 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file. Author Terumasa Tadano (The University of Tokyo, Japan) |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : alamode-0.9.7.tar.gz
2016-03-29 09:25:04, 867.59 K
» 收录本帖的淘帖专辑推荐
 纳米技术与能源及模拟 | 精华网帖收集 | 第一性原理相关文档 | 分子动力学 |
» 猜你喜欢
一志愿0817化学工程与技术，求调剂
已经有8人回复
-
271分求调剂学校
已经有3人回复
-
285求调剂
已经有4人回复
-
生物学308分求调剂（一志愿华东师大）
已经有7人回复
-
296材料专硕求调剂
已经有18人回复
-
材料与化工306分找调剂
已经有18人回复
-
302求调剂
已经有9人回复
-
一志愿北京科技大学材料工程085601，求调剂
已经有11人回复
-
283分材料与化工求调剂
已经有19人回复
-
326求调剂
已经有8人回复
9楼2017-01-02 23:05:10
4楼2016-03-30 23:22:48
6楼2016-04-02 07:44:18
11楼2017-02-23 23:34:32
简单回复
漫天飘雪2楼
2016-03-29 22:24
回复
五星好评 
jimsmart5楼
2016-03-31 04:29
回复
五星好评 顶一下，感谢分享！
2016-04-04 14:42
回复
五星好评 顶一下，感谢分享！
2017-01-02 22:07
回复
五星好评 顶一下，感谢分享！
杨寻14楼
2017-02-24 14:58
回复
五星好评 顶一下，感谢分享！
