FHI98md

  • 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: 
1.03
评分: 
3

FHI98md对绝缘体到过渡金属等材料进行密度泛函总能量计算,使用赝势和平面波基组。执行局域密度近似和广义梯度近似的交换和相关。内存要求低,可以有效地在低配置的PC机和高性能计算机上运行。
用原子轨道快速初始化

 

  •   原子驰豫
  •   有限温度下的分子动力学
  •   偶极修正
  •   电场
  •   寻找电子基态
  •   LDA,GGA和PBE XC泛函
  •   各种输出程序:(电荷密度,静电和有效势,3D-和XY-平均)
  •   自动的输入生成程序
  •   其它工具