GPAW

  • 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: 
0.6
评分: 
3

简介  
原名GridCode,基于PAW方法的密度泛函Python代码,目前实现并行化。它使用时空间均匀网格和多网格方法 ,或者原子中心基函数。
提供到Virtual NanoLab和ASE的接口。ASE提供以下类型的计算:结构优化,分子动力学,NEB,最大局域化Wannier函数,扫描通道微波图,输运计算。
代码目前支持以下泛函:LDA,PBE,revPBE和RPBE。