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


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[转载]Ueff data for LDA(GGA)+U 2018-02-05
https://www5.hp-ez.com/hp/calculations/page190 ******************** S. Satpathy, Phys. Rev. Lett. 76 (1996) 960-963. Parameters of the elect ...
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Calculating Effective Mass for Semiconductors 2018-02-04
1. EMC Effective mass calculator ( EMC ) implements calculation of the effective masses at the bands extrema using finite diffe ...
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[转载]The GUIs of Quantum ESPRESSO 2018-01-29
BURAI : It is a GUI system for Quantum ESPRESSO. You can download and use it freely. This system is developed as JavaFX application by Satom ...
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10. Quantum-ESPRESSO之能带计算 2018-01-28
10
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9. Quantum-ESPRESSO之态密度计算 2018-01-27
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Notes ...
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8. Quantum-ESPRESSO之费米面计算 2018-01-27
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Dense ...
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