第六讲第一原理计算方法简介及MaterialsStudio中Castep使用试卷.pptVIP

现在生成声子态密度曲线。 从Materials Studio菜单栏选择Modules | CASTEP | Analysis ，从性能列表中 选择Phonon density of states，确保Results file选择器显示Fe_PhonDOS.castep。 设置DOS display为Full，点击More... 按钮，打开CASTEP Phonon DOS Analysis Options对话框，选择Interpolation作为Integration method，设置Accuracy level为Fine。点击OK按钮。 在CASTEP Analysis对话框上点击View按钮。 建立了一个新的图表文件－Fe_PhonDOS Phonon DOS.xcd。如图所示。 4显示热力学属性 现在使用声子计算的结果创建热力学属性图表。 从Materials Studio 菜单栏中选择Modules | CASTEP | Analysis 。从属性列表中选择Thermodynamic properties。确定Results file 选择框中显示的是Fe_PhononDOS.castep。 勾选上Debye temperature图，按下View按钮。 在结果文件夹中创建了两个新的图形文档Fe Thermodynamic Properties.xcd和Fe Debye Temperature.xcd。 所示图形如下： 人有了知识，就会具备各种分析能力， 明辨是非的能力。 所以我们要勤恳读书，广泛阅读， 古人说“书中自有黄金屋。 ”通过阅读科技书籍，我们能丰富知识， 培养逻辑思维能力； 通过阅读文学作品，我们能提高文学鉴赏水平， 培养文学情趣； 通过阅读报刊，我们能增长见识，扩大自己的知识面。 有许多书籍还能培养我们的道德情操， 给我们巨大的精神力量， 鼓舞我们前进。 * Materials Studio uses what is called a disconnected server architecture (DSA). The DSA uses HTTP, the same technology that powers the web, to transfer information between client and server. Communication between client and server is handled by a software application called a gateway that is installed on the server. The gateway takes the job requests submitted by the client and passes them to the server codes installed on the server machine, which then run the calculations. It also reports job status and results to the client. You can set up gateways on any number of different servers, whether Windows?, or Linux, and run jobs on any supported machine that you wish, provided the relevant server components of Materials Studio are installed on that machine. Gateway setup can be managed easily from the client. If you have a PC with a supported Windows operating system, you can run both client and server components on the same machine. With Materials Studios client-server architecture, you can launch calculations from your PC client to run on dedicated Windows or Linux servers. Jobs can be run in disconnected mode so that they do not tie up the resources of your PC.