Phonopy

  • strict warning: Non-static method view::load() should not be called statically in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/views.module on line 906.
  • strict warning: Declaration of views_handler_argument::init() should be compatible with views_handler::init(&$view, $options) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/handlers/views_handler_argument.inc on line 744.
  • strict warning: Declaration of views_plugin_row::options_validate() should be compatible with views_plugin::options_validate(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
  • strict warning: Declaration of views_plugin_row::options_submit() should be compatible with views_plugin::options_submit(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
作者或出品公司: 
不详
最新版本: 
1.8.4.2
评分: 
3

简介
Phonopy是一个开源的声子计算程序包,计算基于超胞方法。程序具有VASP(有限差分),Wien2k(有限差分),VASP DFPT(解析力常数),FHI-aims(有限差分)的接口。

功能
1. 声子色散关系(能带结构)
2. 声子DOS和部分DOS
3. 声子热性质,自由能,热容,熵
4. 声子群速度
5. 常压准谐振近似下的热膨胀和热容
6. 模式Grüneisen参数
7. 非解析项校正,LO-TO分裂(需要Born有效电荷和介电常数)
8. 简正模式动画
9. 简正模式的不可约表示符号
10.晶体对称性工具
11.Python脚本模块
12.绘图工具