这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 | ||
adf:bandmodule [2023/03/24 11:30] – liu.jun | adf:bandmodule [2024/05/30 00:28] (当前版本) – liu.jun | ||
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- | ====== BAND:专业低维材料、分子晶体DFT计算====== | + | ====== BAND & Quantum ESPRESSO:周期性体系DFT计算====== |
+ | **AMS2024以后,购买BAND模块,也同时获得Quantum Espresso模块,AMS2024中Quantum Espresso 7.1完全集成到AMS中,进行了代码重写,输入文件格式也遵从AMS风格。** | ||
<WRAP group> | <WRAP group> | ||
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</ | </ | ||
------ | ------ | ||
- | ===常用功能使用范例=== | + | |
<WRAP group> | <WRAP group> | ||
<WRAP half column> | <WRAP half column> | ||
+ | |||
+ | ===一、BAND 常用功能教程=== | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
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* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | |||
+ | |||
</ | </ | ||
<WRAP half column> | <WRAP half column> | ||
- | * [[https:// | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
- | * [[adf: | ||
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* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | ===二、Quantum ESPRESSO常用功能教程=== | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
- | ===建模=== | + | ===三、建模=== |
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
</ | </ | ||
</ | </ |