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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 其他 » 【其他】免费软件学习资料大征集（abinit, pwscf, lammps, CPMD, XMD 等等免费软件）
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xiaohunhun

木虫 (著名写手)

[交流] 【其他】免费软件学习资料大征集（abinit, pwscf, lammps, CPMD, XMD 等等免费软件）

1. 【活动名称】：免费软件资料大征集（abinit, pwscf等第一性软件或者 分子动力学lammps CPMD XMD等免费软件）
2. 【活动目的】：相较于MS，VASP等主流软件，免费软件除了免费之外还有其独特的技术优势，希望集中大家的智慧，将该类型软件的资料，技术，文献以及研究小组集中一下，整合资料信息优势。
3. 【活动内容及形式】：该活动长期有效, 希望能提供教程，技术细节，文献，使用该程序的科研热点问题等等，也可以交流介绍国内外使用这些软件的相关小组，大牛。
4. 【活动奖励方案】：提供资料者，按照贡献大小发放金币。有价值回帖5金币起步50金币封顶。

谢谢大家，希望大家多多支持，多多回帖，并将相关资料上传并给出链接，金币发放我会适当放宽松点，毕竟做的人少。呵呵，谢谢。

回贴格式如下：（有的就写，没有的就不填，希望大家能保持队形，谢谢）

软件名称： (abinit/pwscf/lammps/其他)
软件资料：（教程/论文文献/技术细节/研究热点方向等/其他相关）
研究小组：（国家/大学或研究机构/导师或者联系人）
领域大牛：（国家/大学或研究机构/大牛的贡献都可以吹吹）
个人看法：（表达自己的见解，语言要合适，内容不要出现攻击某小组或个人的看法，欢迎讨论，但不欢迎破坏论坛和谐之举，以和为贵，在此基础上多多讨论。）

[ Last edited by xiaohunhun on 2010-4-27 at 00:08 ]

当年申请版主的帖子，看见还有人顶，补发一点金币涨涨人气，呵呵

[ Last edited by xiaohunhun on 2012-6-17 at 19:51 ]
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1楼 2010-04-26 17:19:47
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identation

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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
xiaohunhun(金币+10):xiexie 2010-04-27 20:14
ABINIT资料
http://muchong.com/bbs/viewthread.php?tid=1583148&fpage=1
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13楼2010-04-27 17:56:47
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enola

捐助贵宾 (正式写手)
★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
xiaohunhun(金币+5):沙发，有价值，发钱，你能整点更有价值的么？拜托 2010-04-26 18:16
确实很好，大家加油啊
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2楼2010-04-26 18:02:13
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enola

捐助贵宾 (正式写手)
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
xiaohunhun(金币+30):第一个真正有实质内同的，谢谢，鼓励。 2010-04-26 19:12
引用回帖:
Originally posted by xiaohunhun at 2010-04-26 17:19:47:
1. 【活动名称】：免费软件资料大征集（abinit, pwscf等第一性软件或者 分子动力学lammps 等免费软件）
2. 【活动目的】：相较于MS，VASP等主流软件，免费软件除了免费之外还有其独特的技术优势，希望集中大家的 ...

软件名称：Pwscf（个人的一点点积累，希望不被取笑）
软件资料：教程
个人看法：个人总结：一个是关于例子的，还有一个是pwgui的说明文档，我觉得这个也很好的，通过学习这个，了解参数，对计算很有帮组。
http://d.namipan.com/d/a3f83c497 ... d9865a6d6e426e40800
http://d.namipan.com/d/08b037b09 ... 3cc4563a79430910300
[ Last edited by xiaohunhun on 2010-4-26 at 18:37 ]
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5楼2010-04-26 19:07:17
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gavinliu7390

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小木虫(金币+0.5):给个红包，谢谢回帖交流
xiaohunhun(金币+15):谢谢刘版主捧场加扫盲。呵呵，谢谢支持。 2010-04-26 19:14
Quantum ESPRESSO          http://www.quantum-espresso.org/
Quantum ESPRESSO  is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).

Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License.

Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency is still our main focus.

Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste) and SISSA (Trieste), in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, Princeton University, the Massachusetts Institute of Technology, and Oxford University. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in developed as well as devoloping countries, in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste

abnit                                http://www.abinit.org/
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.
Phonopy   http://phonopy.sourceforge.net/
Phonopy is an open source crystal phonon analyzer implemented in Python. VASP and Wien2k interfaces are built-in, however in principle any code that can calculate forces on atoms can be used together. The selected features are as follows:

    * Phonon dispersion relation (band structure)
    * Phonon DOS and partial-DOS
    * Phonon thermal properties, free energy, heat capacity, and entropy
    * Thermal expansion and heat capacity at constant pressure within quasi-harmonic approximation

i0 i1 i2

Phonopy is based on a real-space supercell approach. Phonopy calculates phonon frequencies from force constants with respect to real space displacements in a supercell. The force constants can be calculated from atomic forces when an atom is slightly displaced in a supercell ([Parlinsk-Li-Kawasoe_method]).

Since the force-constants interface is also prepared, if you already have force constants in real space, e.g., using DFPT in VASP (interface for VASP), you don’t need to calculate atomic forces.

In practice, phonopy provides automated pre- and post-processes to calculate the phonon properties. Since crystal symmetry is fully and automatically included, force calculation can be minimized. In the pre-process, you can obtain supercells including displacements from your crystal structure. You can calculate atomic-forces using the supercells by your favorite calculator (e.g., VASP or WIEN2k). In the post-process, the atomic forces are collected and the phonon properties are calculated

国内的人一般都不会用一种软件。
一般来说，真正的大牛是搞理论，搞方法。小牛是由理论和方法编程序。 剩下的就是用别人的软件灌水了。 国内大部分是第三种人！
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6楼2010-04-26 19:10:36
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