刘鹏飞的个人博客分享 http://blog.sciencenet.cn/u/pfliu89

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Thirdorder 计算
2018-1-16 14:56
#Running thirdorder with VASP # 1. Prepare input files for vasp calculations. Any invocation of thirdorder_vasp.py requires a POSCAR file with a description of the unit cell to be present in the current directory. The script uses no other configuration files, and takes exactly five manda ...
个人分类: Phonons|4312 次阅读|没有评论
QE编译
2017-9-15 16:33
./configure --prefix=/apps/qe-5.2.1 F90=ifort MPIF90=mpiifort MPIF77=mpiifort MPICC=mpiicc F77=ifort FC=ifort BLAS_LIBS=-Wl,--start-group /intel/composer_xe_2015.6.233/mkl/lib/intel64/libmkl_intel_lp64.a /intel/composer_xe_2015.6.233/mkl/lib/intel64/libmkl_sequential.a /intel/composer_xe_ ...
个人分类: Quantum-ESPRESSO|1371 次阅读|没有评论
Electron-phonon Interaction Coefficients in FCC Al
2017-9-10 14:36
This example illustrates how to calculate electron-phonon interaction coefficients for a (4 × 4 × 4) Monkhorst-Pack (MP) grid of q-points in fcc Al. IMPORTANTNOTICE: The calculation of electron-phonon coefficients is tricky. Do not attempt it unless you have a clear idea of the techni ...
个人分类: Superconductors|1496 次阅读|没有评论
Z2 Topological Invariant
2017-9-3 20:25
The strong topological index: (−1) ν0 =σ Γ ×σ M1 ×σ M2 ×σ M3 ×σ L1 ×σ L2 ×σ L3 ×σ A The other three weak topological indices ( ν k , k = 1, 2, 3): (−1) ν1 =σ M1 ×σ M2 ×σ L1 ×σ L2 (−1) ν2 =σ M2 ×σ M3 ×σ L2 ×σ L3 (ͨ ...
个人分类: Topological|2380 次阅读|没有评论
Superconductors
2017-8-29 17:49
摘自superconductors.org
个人分类: Superconductors|1506 次阅读|没有评论
常用网址
2017-8-23 15:30
SeeK-path: the k-path finder and visualizer http://materialscloud.org/tools/seekpath/input_structure/ http://blog.sina.com.cn/s/articlelist_1429579581_0_1.html 材料基因论坛 http://bbs.materialsgene.org/?fromuid=42 http://materiae.iphy.ac.cn 我要告诉你 https://msdn.itellyo ...
个人分类: Others|1997 次阅读|没有评论
VASP & phono3py 计算流程
2017-8-14 13:19
1. 创造 POSCARs 超胞 % phono3py --cutoff_pair=6 -d --dim=2 2 2 -c POSCAR-unitcell 文件夹下生成了 disp_fc3.yaml 和 POSCAR-xxxxx 文件,其中 POSCAR-xxxxx 是 vasp 的输入文件,用来计算原子间力。 (如果想用更大的超胞算二阶力常数 fc2 ,用较小的超胞算三阶作用 ...
个人分类: Phonopy&Phono3py|5282 次阅读|没有评论

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