PWMAT

  • 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.
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4

 简介
利用GPU的平面波赝势密度泛函软件包。程序基于PEtot,能够利用单GPU到几百GPU计算从几个原子到上千个原子的体系,研究范围从无机晶体,有机材料到生物分子。

功能
1. 运行在GPU和CPU平台上。GPU有20倍加速
2. 能够进行自洽场,能带,态密度,原子弛豫,分子动力学,NEB等计算
3. 到PWscf的接口,可以利用PWscf的许多模块
4. 模守恒赝势和超软赝势
5. 结果可视化