CALYPSO

  • 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: 
4.0
评分: 
4

 简介
CALYPSO是高效的晶体结构预测方法及程序。

功能
1. 对给定的化学组成和外部条件(如压强),预测团簇、2D层、表面、3D晶体的能量稳定/亚稳结构
2. 设计奇特的功能材料,如超硬材料
3. 用全局或局域PSO求解结构
4. 自动改变化学组成搜索结构
5. 通过固定晶胞参数、空间群或固定分子预测结构
6. 接口:VASP,CASTEP,Quantum Espresso,GULP,SIESTA,CP2K