Profess

  • 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: 
3.0
评分: 
3

Profess是并行化的完全线性标度程序,用于执行无轨道密度泛函理论计算。程序可以对电子密度、离子位置、晶胞格矢执行能量的最小化。

应用:用48核对约五万个铝离子执行结构优化,一次共轭梯度迭代的时钟时间约为40分钟。

限制:目前的动能泛函仅对主族金属和某些半导体特性给出可靠结果;程序不能使用非局域赝势(如超软赝势)。下载局域赝势:

http://www.princeton.edu/mae/people/faculty/carter/homepage/research/local-pseudopotentials/