AKAI-KKR

  • 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: 
2013.9.14
评分: 
0

KKR-CPA-LDA代码。与其它的从头电子结构计算代码相比,AKAI-KKR具有独特的功能。它由10000行左右的Fortran程序写成,安装极为容易,不需要其他的数学库。输入文件只需要极少的输入参数,因此更适合于初学者。
  程序使用Muffin-tin势,而不是完全势。不过KKR方案可以对MT势给出极为准确的结果。使用CPA,可以很容易地计算合金和缺陷。例如可以很好地重现磁合金的Slater-Pauling曲线。它已用于稀磁半导体。