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【求助】如何看力
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在VASP中,優(yōu)化一般以力為收斂標準,怎么看力呢? 我在OUTCAR中發(fā)現(xiàn)了很多關(guān)于力的,比如 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 228.09 228.09 228.09 。。。。。。 Total -3.54 -4.54 13.70 -4.58 -0.30 0.42 in kB -5.41 -6.94 20.92 -6.99 -0.46 0.64 external pressure = 2.86 kB Pullay stress = 0.00 kB 。。。。。。 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.397E+00 0.126E-01 -.195E+00 0.345E+00 0.378E-02 0.191E+00 0.492E-01 0.508E-02 0.287E-02 0.149E-02 0.121E-02 -.427E-03 -.279E+00 0.448E+00 0.232E+00 0.268E+00 -.385E+00 -.192E+00 0.151E-01 -.731E-01 -.463E-01 0.142E-02 -.120E-02 -.535E-03 。。。。。。 0.720E+00 0.667E+00 0.351E+01 -.124E+00 -.874E+00 0.151E+02 0.326E-01 0.278E-01 -.409E-01 0.250E-03 0.143E-03 -.281E-03 ----------------------------------------------------------------------------------------------- 0.963E+00 -.298E+00 0.194E+02 0.185E-12 -.108E-13 -.799E-13 -.970E+00 0.301E+00 -.194E+02 0.211E-02 0.110E-02 -.395E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.06599 10.06719 0.01673 -0.001720 0.022612 -0.001236 10.06703 5.03749 10.34262 0.005402 -0.011136 -0.007025 。。。。。。 |
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榮譽版主 (知名作家)
榮譽版主 (知名作家)
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EDIFFG=-0.03。 個人感覺是 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.06491 10.06976 0.01770 0.010282 0.007834 0.002618 ...................... 不知道是不是? [ Last edited by stractor on 2010-11-25 at 11:24 ] |
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不會吧,我的所有OUTCAR里都有這一項啊 3.51061 2.02685 5.67094 0.000000 0.000000 0.018799 5.85101 2.02685 0.00000 0.000000 0.000000 0.715101 4.68081 4.05370 1.65492 0.000000 0.000000 -0.774121 3.51061 2.02685 3.30983 0.000000 0.000000 -0.118627 5.85101 2.02685 4.90216 0.000000 0.000000 0.016457 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000001 0.012219 -------------------------------------------------------------------------------------------------------- FORCES: max atom, RMS 0.026838 0.012964 FORCE total and by dimension 0.073335 0.026838 OPT: skip step - force has converged |
榮譽版主 (知名作家)
榮譽版主 (知名作家)
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呵呵 這個問題我原來也是不懂 用了半年vasp也沒關(guān)心著問題 主要功夫是看能量去了 嘿嘿 我給個正解吧(自認為正確的 哈哈) 在OUTCAR里是能找到如下信息的(4.6版) POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.32720 9.15829 7.18156 0.002637 -0.004234 0.000292 8.62320 9.15829 7.18156 0.002637 -0.004234 0.000292 0.75579 11.92243 7.16200 -0.001375 0.001914 -0.000926 7.05179 11.92243 7.16200 -0.001375 0.001914 -0.000926 0.75649 17.47136 7.12124 -0.000949 0.002844 0.000262 7.05249 17.47136 7.12124 -0.000949 0.002844 0.000262 5.47484 9.15824 7.18139 0.001707 -0.003726 -0.000903 每排后3個數(shù)據(jù)就是力,一般要所有的力數(shù)據(jù)收斂到你INCAR設(shè)定的標準 relax就會結(jié)束了 |
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是的。比如,我在我的一個優(yōu)化好的目錄下輸入vef.pl 后,會出現(xiàn), 0 1.59483500 -216.043454 0 1 1.50700800 -216.063328 -0.019874 2 1.39912000 -216.202084 -0.15863 3 1.35256700 -216.214994 -0.17154 4 0.97341100 -216.346551 -0.303097 5 0.90999800 -216.357609 -0.314155 6 0.74630000 -216.456104 -0.41265 7 0.70556300 -216.463665 -0.420211 8 0.60424300 -216.549739 -0.506285 9 0.56631000 -216.556446 -0.512992 10 0.34305100 -216.586833 -0.543379 11 0.31455300 -216.591458 -0.548004 12 0.55732000 -216.624470 -0.581016 13 0.52821900 -216.628386 -0.584932 14 0.28016700 -216.658036 -0.614582 15 0.25022700 -216.661423 -0.617969 16 0.27186400 -216.670846 -0.627392 17 0.22158600 -216.673514 -0.63006 18 0.15353700 -216.679686 -0.636232 19 0.12014000 -216.681291 -0.637837 20 0.20970900 -216.685369 -0.641915 21 0.13338200 -216.686432 -0.642978 22 0.08766300 -216.687047 -0.643593 23 0.06567300 -216.687499 -0.644045 24 0.07568400 -216.687493 -0.644039 25 0.04350000 -216.688126 -0.644672 26 0.07302700 -216.688421 -0.644967 27 0.04070300 -216.688689 -0.645235 28 0.06882400 -216.688672 -0.645218 29 0.05552600 -216.689060 -0.645606 30 0.05419000 -216.689335 -0.645881 31 0.04710200 -216.689607 -0.646153 32 0.03033700 -216.689594 -0.64614 33 0.03087700 -216.689797 -0.646343 34 0.03965800 -216.689809 -0.646355 35 0.04456100 -216.689733 -0.646279 36 0.02284800 -216.689808 -0.646354 [ Last edited by fanchen021 on 2010-11-26 at 14:21 ] |
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