Socorro

  • 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.
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最新版本: 
1.0
评分: 
3

简介  
Socorro是一个模块化,面向对象的密度泛函电子结构计算程序。计算使用平面波(PW)基组和赝势,或者投影算符缀加波函数(PAW)。程序提供几种交换-相关供使用,包括LDA (Perdew-Zunger,Perdew-Wang参数化的Ceperley-Alder QMC关联计算结果),GGA (PW91,PBE,BLYP)。执行Fourier空间和实空间投影。提供各种方法放松原子位置,优化晶胞参数,以及执行分子动力学计算。