以上价格不是最〗终报价，如需本款软件█的最终价格，请留言咨询 ，我们将尽快给您报价。
Wien2k 密度泛函理论计算固体的电子结构软件 Wien2k使用密度泛函理论计算固体的电子结构。它基于键结构计算最准确的方案——完全势能（线性）增广平面波((L)APW)+局域轨道(lo)方法。在密←度泛函中可以使用局域（自旋）密度近似(LDA)或广义梯度近似(GGA)。它已被近3000个用户组授权，在Google scholar上有大约12000个引用。
Wien2k包含很多Frotran90独立程序，通过C-shell脚本＠连接到一起。您不仅可以在任何www-浏览器和w2web界面上运行Wien2k,也可以输入专门的短命令来々运行。
主要功能
定义结构（CIF文件导入、空间组支持ξ 、对称性检测）
初始化（半自动引导输入生成）
运行scf-cycle（同时或不同时优化原子◥位置）
计算一些参数（w2web中的Guided Tasks）
编写出版物（w2web中不支持，需要自己↓编写）
计算参数
能力带和↘态密度
电子密度和自旋密度、x射线结构因子 Baders的分子中的原子概念
总能量、力、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同№质异能位移、超精细场
自旋极化（铁磁或反铁磁结构），自旋轨道耦合 x射线发射和吸收光谱，电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道极化 中心和非中心对称的╱细胞，内置230个空间群
系统要求
The program is written in FORTRAN90 and runs under Unix on practically all platforms (Linux-PCs, IBM RS6000, HP, SGI, COMPAC-alpha, SUNs).
The most efficient platform changes rapidly with time, although we expect that the best price/performance ratio will also in future be some Linux PC based on an Intel architecture (for current benchmark tests click here ). Install the Intel ifort compiler + Intels mkl-libarary (there is a free non-commercial version at www.intel.com) or the goto-blas .
It requires at least 128 MB memory for small systems (to about 10 atoms per unit cell) or more for larger systems. At present we recommend a multicore CPU with 1-2GB memory / core and twice as much swap space (don't forget to configure the latter!). We have treated systems up to 100 atoms per unit cell on workstations with large memory (1-2 GB) and with more than 1000 atoms/cell on clusters with 64 - 1024 cores and fast network. 1 GB (or 10-1000GB for large cases) of disk space is required. k-point parallelization is possible and highly efficient on a cluster of PCs (Gbit network is enough), provided a common NFS-file system is available and login (rsh or ssh) is configured properly. A fine grain parallelization for a single k-point is also available. It requires fast communication (shared memory or fast networks (Infiniband), Gb Ethernet is not really sufficient), MPI, FFTW and Scalapack. In order to use all options (including the graphical user interface or XCRYSDEN) the following public domain packages must be installed on your system: ghostview (+png support), gnuplot (+png support), acroread (or similar), graphical www-browser (Netscape), Perl.
