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9. Quantum-ESPRESSO之态密度计算
刘鹏飞 2018-1-27 15:28
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Notes: I) nbnd is recommended to set to the number of the number of electrons. II) A dense mesh of k-pointsis recommended. III) occupations = 'tetrahed ...
个人分类: Quantum-ESPRESSO|5727 次阅读|没有评论
8. Quantum-ESPRESSO之费米面计算
刘鹏飞 2018-1-27 15:27
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Denser k-point mesh are needed: ######################BN.scf.in############################### CONTROL calculation='nscf' title= ...
个人分类: Quantum-ESPRESSO|4355 次阅读|没有评论
5. Quantum-ESPRESSO之局域电荷密度计算
刘鹏飞 2018-1-27 15:24
1. The electron localization function can be calculated and made readable in a suitable format by post-processing with input file BN.elf.in as follows: ############################ BN.elf.in ############################## inputpp prefix='BN' outdir='./tmp& ...
个人分类: Quantum-ESPRESSO|3753 次阅读|没有评论
4. Quantum-ESPRESSO之差分电荷密度计算
刘鹏飞 2018-1-27 15:23
1. The difference charge density can be calculated and made readable in a suitable format by post-processing with input file BN.dcd.in as follows: ############################ BN.dcd.in ############################## inputpp prefix='BN' outdir='./tmp' ...
个人分类: Quantum-ESPRESSO|3855 次阅读|没有评论
3. Quantum-ESPRESSO之电荷密度计算
刘鹏飞 2018-1-27 15:22
1. The charge density are now available in outdir='./tmp' and can be used for the post-processing. First, we collect the charge density map in the file BN.rho . Create the post-processing input file BN.rho.in as follows: ############################ BN.rho.in ####### ...
个人分类: Quantum-ESPRESSO|4099 次阅读|没有评论
2. Quantum-ESPRESSO之自洽计算
刘鹏飞 2018-1-27 12:58
1. Prepare the input file BN.scf.in for the self-consistent scf calculationas follows: ############################ BN.scf.in ############################ CONTROL calculation='scf' title='BN' prefix='BN' restart_mode='from_scratch' n ...
个人分类: Quantum-ESPRESSO|3935 次阅读|没有评论
1. Quantum-ESPRESSO之结构优化
刘鹏飞 2018-1-27 12:58
1. Build up the 2D BN structure with your preferred atomistic model editor, such as VESTA , MS , and so on. Make note of the unit cell parameters and atomic coordinates. 2. Make a relax of the unit cell and atomic coordinates at the same time with a variable cell relax (vc-relax). Cre ...
个人分类: Quantum-ESPRESSO|7982 次阅读|没有评论
0. Quantum-ESPRESSO之电子结构计算
刘鹏飞 2018-1-27 12:08
In the following tutorials, we show how to calculate electronic structure of monolayer BN with the Quantum-ESPRESSO package ( www.quantum-espresso.org ) . The main contents are summarized as follows: 1. Variable Cell Relax and Relax (结构优 ...
个人分类: Quantum-ESPRESSO|5591 次阅读|没有评论

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