SPHInX

  • 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.
最新版本: 
不详
评分: 
3

简介  
用C++编写的赝势平面波从头DFT软件包,程序完全模块化,并且独立于操作平台。输入文件格式友好直观。

功能  
高效的电子最小化方案:预处理的所有态的共轭梯度,逐态用DIIS电荷密度混合预处理的共轭梯度,阻尼Joannopoulos,Williams-Soler,......
交换-相关泛函:LDA以及各种GGA泛函(自旋抵消和自旋极化),精确的交换算法
极好的几何优化方案:准-Newton(可使用三级修正),自动搜索过渡态,振动模式,等
附加程序,用于设置和监视计算,以及分析结果