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 | ||
atk:动力学矩阵study_object计算硅块体的声子 [2019/10/22 21:40] – [模拟设置] xie.congwei | atk:动力学矩阵study_object计算硅块体的声子 [2019/10/22 21:45] (当前版本) – [参考] xie.congwei | ||
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==== 结果 ==== | ==== 结果 ==== | ||
+ | |||
+ | 采用 **PhononBandstructure Analyzer** 和 **DOS Analyzer** 插件,查看您的 **LabFloor** 并将声子能带结构和声子态密度可视化。下图为使用 // | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 您还可以在日志文件中查看自动选择的超胞大小,如下所示: | ||
+ | |||
+ | <code python> | ||
+ | +----------------------------------------------------------+ | ||
+ | | Bulk: Cartesian (Angstrom) / fractional | ||
+ | +----------------------------------------------------------+ | ||
+ | 2 | ||
+ | Bulk | ||
+ | Si 0.000000e+00 | ||
+ | Si 1.357650e+00 | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | | Automatically detected repetitions = [7 7 7] | | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | | Dynamical Matrix Study | | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | | 2 task(s) will be executed. | ||
+ | | | | ||
+ | | * Bundled force calculation | ||
+ | | | ||
+ | | * Generate dynamical matrix from displaced forces | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | | Executing task 1 / 2: | | ||
+ | | | ||
+ | | | ||
+ | | Log to: stdout | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | | Executing task 2 / 2: | | ||
+ | | | ||
+ | | Log to: stdout | ||
+ | +------------------------------------------------------------------------------+ | ||
+ | </ | ||
===== 参考 ===== | ===== 参考 ===== | ||
+ | * 英文原文:https:// | ||
+ | * [GdGPB91] (1, | ||
+ | * [SW85] F. H. Stillinger and T. A. Weber. Computer simulation of local order in condensed phases of silicon. //Phys. Rev. B//, 31: |