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zxgxbh2008銅蟲 (小有名氣)
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[求助]
靜態(tài)計(jì)算
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| 我想問問在做硅表面問題時(shí),靜態(tài)計(jì)算也要收斂嗎,怎樣看才是收斂 |
金蟲 (正式寫手)
金蟲 (正式寫手)
銅蟲 (小有名氣)
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這是我靜態(tài)計(jì)算的OUTCAR文件最后結(jié)果 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.95636 0.00000 11.18498 0.000000 0.000000 0.003203 2.86909 0.00000 9.80310 0.000000 0.000000 -0.014685 0.95636 0.00000 5.67625 0.000000 0.000000 0.021159 2.86909 0.00000 15.30317 0.000000 0.000000 0.007375 0.95636 1.91273 12.55586 0.000000 0.000000 0.001713 2.86909 1.91273 8.43145 0.000000 0.000000 -0.011048 0.95636 1.91273 7.05094 0.000000 0.000000 -0.009093 2.86909 1.91273 13.93539 0.000000 0.000000 0.001377 0.95636 3.82545 11.18498 0.000000 0.000000 0.003203 2.86909 3.82545 9.80310 0.000000 0.000000 -0.014685 0.95636 3.82545 5.67625 0.000000 0.000000 0.021159 2.86909 3.82545 15.30317 0.000000 0.000000 0.007375 0.95636 5.73818 12.55586 0.000000 0.000000 0.001713 2.86909 5.73818 8.43145 0.000000 0.000000 -0.011048 0.95636 5.73818 7.05094 0.000000 0.000000 -0.009093 2.86909 5.73818 13.93539 0.000000 0.000000 0.001377 0.95636 7.65090 11.18498 0.000000 0.000000 0.003203 2.86909 7.65090 9.80310 0.000000 0.000000 -0.014685 0.95636 7.65090 5.67625 0.000000 0.000000 0.021159 2.86909 7.65090 15.30317 0.000000 0.000000 0.007375 0.95636 9.56363 12.55586 0.000000 0.000000 0.001713 2.86909 9.56363 8.43145 0.000000 0.000000 -0.011048 0.95636 9.56363 7.05094 0.000000 0.000000 -0.009093 2.86909 9.56363 13.93539 0.000000 0.000000 0.001377 0.95636 11.47635 11.18498 0.000000 0.000000 0.003203 2.86909 11.47635 9.80310 0.000000 0.000000 -0.014685 0.95636 11.47635 5.67625 0.000000 0.000000 0.021159 2.86909 11.47635 15.30317 0.000000 0.000000 0.007375 0.95636 13.38908 12.55586 0.000000 0.000000 0.001713 2.86909 13.38908 8.43145 0.000000 0.000000 -0.011048 0.95636 13.38908 7.05094 0.000000 0.000000 -0.009093 2.86909 13.38908 13.93539 0.000000 0.000000 0.001377 4.78181 0.00000 11.18498 0.000000 0.000000 0.003203 6.69454 0.00000 9.80310 0.000000 0.000000 -0.014685 4.78181 0.00000 5.67625 0.000000 0.000000 0.021159 6.69454 0.00000 15.30317 0.000000 0.000000 0.007375 4.78181 1.91273 12.55586 0.000000 0.000000 0.001713 6.69454 1.91273 8.43145 0.000000 0.000000 -0.011048 4.78181 1.91273 7.05094 0.000000 0.000000 -0.009093 6.69454 1.91273 13.93539 0.000000 0.000000 0.001377 4.78181 3.82545 11.18498 0.000000 0.000000 0.003203 6.69454 3.82545 9.80310 0.000000 0.000000 -0.014685 4.78181 3.82545 5.67625 0.000000 0.000000 0.021159 6.69454 3.82545 15.30317 0.000000 0.000000 0.007375 4.78181 5.73818 12.55586 0.000000 0.000000 0.001713 6.69454 5.73818 8.43145 0.000000 0.000000 -0.011048 4.78181 5.73818 7.05094 0.000000 0.000000 -0.009093 6.69454 5.73818 13.93539 0.000000 0.000000 0.001377 4.78181 7.65090 11.18498 0.000000 0.000000 0.003203 6.69454 7.65090 9.80310 0.000000 0.000000 -0.014685 4.78181 7.65090 5.67625 0.000000 0.000000 0.021159 6.69454 7.65090 15.30317 0.000000 0.000000 0.007375 4.78181 9.56363 12.55586 0.000000 0.000000 0.001713 6.69454 9.56363 8.43145 0.000000 0.000000 -0.011048 4.78181 9.56363 7.05094 0.000000 0.000000 -0.009093 6.69454 9.56363 13.93539 0.000000 0.000000 0.001377 4.78181 11.47635 11.18498 0.000000 0.000000 0.003203 6.69454 11.47635 9.80310 0.000000 0.000000 -0.014685 4.78181 11.47635 5.67625 0.000000 0.000000 0.021159 6.69454 11.47635 15.30317 0.000000 0.000000 0.007375 4.78181 13.38908 12.55586 0.000000 0.000000 0.001713 6.69454 13.38908 8.43145 0.000000 0.000000 -0.011048 4.78181 13.38908 7.05094 0.000000 0.000000 -0.009093 6.69454 13.38908 13.93539 0.000000 0.000000 0.001377 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.177597 -------------------------------------------------------------------------------------------------------- 請(qǐng)你看看是不是可以算是結(jié)束呢,我做的是硅表面的 |
銅蟲 (小有名氣)
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還有這是我在靜態(tài)計(jì)算時(shí)的輸入文件,你看看有問題沒,謝謝你了 # SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword # Extra input added by hand #RWIGS=1.11 LREAL=Auto NPAR=1 # End of extra input SYSTEM = (Si)64 (P1) ~ 334 minimized: 265 minimized: (Pearson #1817142)_1 1 0 0 surface (#1)_2x4x1_1 (VASP) PREC = Normal ENCUT = 400 IBRION = -1 NSW = 0 ALGO = Normal (blocked Davidson) NELM = 60 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = -5 SIGMA = 0.2 LREAL = .FALSE. RWIGS = 1.11 |
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