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[求助]
vasp屏幕输出的部分看不懂
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请问各位大师，vasp输出屏幕的部分看不懂 不知道看哪里就可以判断他收敛与否 我知道这几个图的前几行代表电子迭代步，那最后两行分别代表什么呀 9QA79Y7$Z[)2WN$QAH]TO{G.jpg  HUM7SOM0CZJMHZ6LHH_@`M4.jpg  LN%6WJE2KBI}B)0`CIX}AFL.jpg |
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惭愧呀 4楼2012-11-20 21:59:45
2楼2012-11-20 18:23:41
lchchl
铜虫 (小有名气)
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707462558: 金币+5 2012-11-20 22:00:15
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707462558: 金币+5 2012-11-20 22:00:15
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这是手册上写的 N is the number of electronic steps, E the current free energy, dE the change in the free energy from the last to the current step and d eps the change in the bandstructure energy. ncg the number of evaluations of the Hamiltonian acting onto a wavefunction, rms the norm of the residuum (R = H − ε S |φ >  of the trial wavefunctions (i.e. their approximate error) andrms(c) the difference between input and output charge density. The next line gives information about the total energy after obtaining convergence. The first values is the total free energy F (at this point the energy of the reference atom has been subtracted), E0 is the energy for sigma → 0 (see section 7.4), and d E is the change in the total energy between the current and the last step; for a static run dE is the entropy multiplied by sigma. For a molecular dynamics (IBRION=0 see section 6.21) this line will is a little bit different: |
3楼2012-11-20 19:28:27