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cloverliang
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2Â¥2017-05-12 15:37:35
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cloverliang(µ°µ°Ð¡Í¯Ð¬´ú·¢): ½ð±Ò+5, лл²ÎÓ룬Сľ³æ¹ÄÀø»ý¼«»Ø´ðÎÊÌâÕß 2017-05-12 19:10:03
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cloverliang(µ°µ°Ð¡Í¯Ð¬´ú·¢): ½ð±Ò+5, лл²ÎÓ룬Сľ³æ¹ÄÀø»ý¼«»Ø´ðÎÊÌâÕß 2017-05-12 19:10:03
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Self-consistent total energies, forces, stresses; Kohn-Sham orbitals; Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves); Several exchange-correlation functionals: from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE); VdW corrections (DFT-D) or nonlocal VdW functionals (vdw-DF); Hubbard U (DFT+U); Berry¡¯s phase polarization; Spin-orbit coupling and noncollinear magnetism. http://www.quantum-espresso.org/project/what-can-qe-do/ |

3Â¥2017-05-12 17:35:26









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