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[求助]请教VASP输出问题
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请教各位虫子： 在VASP输出文件中，最后输出三个能量，如下： free energy TOTEN = -115.096591 eV energy without entropy= -115.131424 energy(sigma->0) = -115.108202 请教上述free energy TOTEN，energy without entropy， energy(sigma->0)含义？此处那个energy without entropy里面熵是指什么熵呢？熵不是要乘以温度才能与内能相减吗？ [ Last edited by wuchenwf on 2009-6-21 at 20:21 ] |
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cuihang
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the relevant energy for molecules and atoms is energy without entropy energy without entropy= -0.005752 energy(sigma->0) = -0.160014 three degenerate p orbitals are occupied by 2/3 electrons causing a unphysical electronic entropy entropy T*S EENTRO = -0.30852464 a tiny value for SIGMA=0.01 would reduce the entropy but might slow convergence (default is SIGMA=0.2) SIGMA controls the electronic temperature, which is not a very meaningful quantity for molecules and atoms the total energy is found to be essentially zero VASP subtracts from any calculated energy the energy of the atom in the configuration for which the pseudopotential was generated all pseudopotentials were generated using non spin polarized reference atoms |
2楼2008-05-06 10:01:57
3楼2008-05-07 08:12:35
