Spinor

  • 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: 
Citrus-2
评分: 
3

简介  
旋量平面波赝势密度泛函代码,用ANSI C编写。用于在实空间和倒格子空间计算周期体系的能带结构,电子密度和自旋极化。程序基于密度泛函理论的平面波含j赝势,可以像在通常的密度泛函项中那样考虑自旋-轨道耦合。通过用共轭梯度算法,程序可以对总能量泛函进行直接或半直接最小化。作为分析的工具,程序把平面波Kohn-Sham本征函数投影到赝轨道基中,并执行Mulliken布居分析。程序用简单的展宽方案,可以产生部分态密度。