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[求助]
vasp屏幕輸出的部分看不懂
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請(qǐng)問(wèn)各位大師，vasp輸出屏幕的部分看不懂 不知道看哪里就可以判斷他收斂與否 我知道這幾個(gè)圖的前幾行代表電子迭代步，那最后兩行分別代表什么呀 9QA79Y7$Z[)2WN$QAH]TO{G.jpg HUM7SOM0CZJMHZ6LHH_@`M4.jpg LN%6WJE2KBI}B)0`CIX}AFL.jpg |
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2樓2012-11-20 18:23:41
lchchl
銅蟲(chóng) (小有名氣)
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【答案】應(yīng)助回帖
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感謝參與，應(yīng)助指數(shù) +1
707462558: 金幣+5 2012-11-20 22:00:15
感謝參與，應(yīng)助指數(shù) +1
707462558: 金幣+5 2012-11-20 22:00:15
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這是手冊(cè)上寫(xiě)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樓2012-11-20 19:28:27
慚愧呀 4樓2012-11-20 21:59:45
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