FDA

  • 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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计算任意组态原子(Z=1-120)的能量和轨道:基态原子,原子离子,电离势,电子亲和能,X-射线的内激发,UV/VIS光谱的外激发。计算的密度和轨道数组可以保存为MS Excel文件,也可图形输出。
  程序的计算引擎为密度泛函SCF程序,泛函为六十年代提出的Xalpha。此源代码经过进一步开发和修改,精度介于LDA和LSD之间。
  注意:此程序目前是自旋非极化的,并且不支持相对论。