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Quantum-ESPRESSO计算注意事项!
热度 1 刘鹏飞 2018-4-4 08:38
1. rel赝势下的声子谱计算产生矩阵文件*.dyn1.xml PH目录下phq_readin.f90 中的IF (noncolin) xmldyn=.TRUE. 注释掉,重新编译! 2. 优化结构固定某些原子 在要固定的某个原子坐标后面加上0 0 0. 3. ecutwfc and ecutrho norm-conserving时,ecutrho=4*ecutwfc; 而USPS下,通常ecutrho=(8~10)*e ...
个人分类: Quantum-ESPRESSO|8008 次阅读|1 个评论 热度 1
10. Quantum-ESPRESSO之能带计算
刘鹏飞 2018-1-28 09:42
10
个人分类: Quantum-ESPRESSO|5554 次阅读|没有评论
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|5716 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|4351 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|3743 次阅读|没有评论

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