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fengzhigu521至尊木蟲 (著名寫手)
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[求助]
請問單層石墨烯納米帶按照非對稱slab靜態(tài)計算時電子步不收斂是什么原因呢？
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1、構(gòu)建單層石墨烯納米帶是為了算電催化反應(yīng)的熱力學反應(yīng)路徑，如果z軸方向真空層設(shè)置了20埃還需要把模型當成非對稱的slab來算嗎，還是直接按照對稱的slab來算？ 2、無論是原始的石墨烯納米帶還是加了吸附物種的石墨烯納米帶，靜態(tài)計算時電子步均不收斂，我隨后查了下文獻，發(fā)現(xiàn)文獻里基本都是“a vacuum space of 20 Å was introduced in the direction normal to the nanosheets in order to avoid virtual interactions between the periodic images.”或者“a vacuum layer of 20Å is chosen along the c axis direction normal to the sheer to avoid periodic interactions.”這種表述，也就是加了真空層直接忽略不對稱slab中偶極的影響，請問這么處理的依據(jù)是什么？是因為電子步不收斂嗎？ 3、隨后又查了一些二維范德華異質(zhì)結(jié)的文章，也是基本按上述來表述的。 4、如果設(shè)置了偶極校正，一般會這么寫“the periodic images of the slab are separated by 20 Å of vacuum and the dipole correction has been applied to the hamiltonian to decouple the electrostatic dipole interaction between periodically repeated slabs.”（h. a. hansen, v. viswanathan, j. k. nørskov, j. phys. chem. c 2014, 118, 6706.） 附：OSZICAR文件 N E dE d eps ncg rms rms(c) DAV: 1 0.145316675670E+04 0.14532E+04 -0.47310E+04 1876 0.744E+02 DAV: 2 0.778739111498E+02 -0.13753E+04 -0.12196E+04 2544 0.173E+02 DAV: 3 -0.342736648414E+03 -0.42061E+03 -0.41524E+03 2072 0.104E+02 DAV: 4 -0.366401712307E+03 -0.23665E+02 -0.23311E+02 2040 0.332E+01 DAV: 5 -0.366925498276E+03 -0.52379E+00 -0.52113E+00 2182 0.478E+00 0.432E+01 DAV: 6 -0.273381947789E+05 -0.26971E+05 -0.49736E+05 2366 0.479E+03 0.140E+02 DAV: 7 0.112889463599E+03 0.27451E+05 -0.25388E+04 2076 0.245E+02 0.407E+01 DAV: 8 -0.248287423359E+03 -0.36118E+03 -0.32647E+03 2090 0.123E+02 0.247E+01 DAV: 9 -0.296200066017E+03 -0.47913E+02 -0.19859E+02 2080 0.335E+01 0.231E+01 DAV: 10 -0.307085736739E+03 -0.10886E+02 -0.23894E+01 1984 0.137E+01 0.166E+01 DAV: 11 -0.320982407630E+03 -0.13897E+02 -0.93755E+00 1879 0.881E+00 0.133E+01 DAV: 12 -0.326774070237E+03 -0.57917E+01 -0.24821E+00 2046 0.431E+00 0.121E+01 DAV: 13 -0.339587376175E+03 -0.12813E+02 -0.13255E+01 1882 0.626E+00 0.127E+01 DAV: 14 -0.341173716380E+03 -0.15863E+01 -0.33645E+00 1832 0.266E+00 0.952E+00 DAV: 15 -0.349935296717E+03 -0.87616E+01 -0.48464E+00 1768 0.348E+00 0.948E+00 DAV: 16 -0.353821456579E+03 -0.38862E+01 -0.14643E+00 1896 0.283E+00 0.825E+00 DAV: 17 -0.359128912396E+03 -0.53075E+01 -0.19909E+00 1724 0.265E+00 0.736E+00 DAV: 18 -0.360159908992E+03 -0.10310E+01 -0.31701E-01 1872 0.127E+00 0.659E+00 DAV: 19 -0.115629214070E+05 -0.11203E+05 -0.21230E+05 2391 0.289E+03 0.105E+02 DAV: 20 -0.122382517069E+03 0.11441E+05 -0.14103E+04 1820 0.227E+02 0.559E+01 DAV: 21 -0.344572898196E+03 -0.22219E+03 -0.21981E+03 2060 0.102E+02 0.136E+01 DAV: 22 -0.361497692288E+03 -0.16925E+02 -0.13252E+02 1992 0.234E+01 0.385E+00 DAV: 23 -0.364093470793E+03 -0.25958E+01 -0.43705E+00 2016 0.470E+00 0.357E+00 DAV: 24 -0.364509436527E+03 -0.41597E+00 -0.28523E-01 2152 0.124E+00 0.351E+00 DAV: 25 -0.365029593444E+03 -0.52016E+00 -0.98409E-02 1784 0.938E-01 0.469E+00 DAV: 26 -0.364919622772E+03 0.10997E+00 -0.22244E-02 1768 0.428E-01 0.469E+00 DAV: 27 -0.364945954229E+03 -0.26331E-01 -0.16556E-03 2056 0.129E-01 0.450E+00 DAV: 28 -0.365355796530E+03 -0.40984E+00 -0.29778E-02 1783 0.523E-01 0.348E+00 DAV: 29 -0.366138780348E+03 -0.78298E+00 -0.89095E-02 1798 0.779E-01 0.249E+00 DAV: 30 -0.366796243577E+03 -0.65746E+00 -0.63014E-02 1816 0.646E-01 0.222E+00 DAV: 31 -0.164559743444E+05 -0.16089E+05 -0.13973E+05 2281 0.121E+03 0.132E+02 DAV: 32 -0.341021635291E+02 0.16422E+05 -0.19723E+04 2068 0.192E+02 0.418E+01 DAV: 33 -0.350280977509E+03 -0.31618E+03 -0.31099E+03 2035 0.111E+02 0.109E+01 DAV: 34 -0.366433388201E+03 -0.16152E+02 -0.15804E+02 1952 0.276E+01 0.307E+00 DAV: 35 -0.367153313637E+03 -0.71993E+00 -0.53935E+00 2168 0.510E+00 0.323E+00 DAV: 36 -0.367134365078E+03 0.18949E-01 -0.18102E-01 2000 0.994E-01 0.346E+00 DAV: 37 -0.367156565738E+03 -0.22201E-01 -0.24478E-02 1926 0.392E-01 0.352E+00 DAV: 38 -0.367150239336E+03 0.63264E-02 -0.18791E-02 1808 0.334E-01 0.381E+00 DAV: 39 -0.367158964805E+03 -0.87255E-02 -0.19224E-03 2032 0.114E-01 0.376E+00 DAV: 40 -0.367159327437E+03 -0.36263E-03 -0.17712E-04 2216 0.314E-02 0.378E+00 DAV: 41 -0.367163581925E+03 -0.42545E-02 -0.77818E-04 1767 0.938E-02 0.364E+00 DAV: 42 -0.361446107506E+05 -0.35777E+05 -0.67063E+05 2431 0.548E+03 0.144E+02 DAV: 43 -0.833591577116E+02 0.36061E+05 -0.25212E+04 2060 0.224E+02 0.419E+01 DAV: 44 -0.351369528165E+03 -0.26801E+03 -0.26209E+03 2053 0.104E+02 0.970E+00 DAV: 45 -0.371241410588E+03 -0.19872E+02 -0.14484E+03 1724 0.965E+01 0.222E+01 DAV: 46 -0.364303543222E+03 0.69379E+01 -0.50867E+02 1815 0.462E+01 0.562E+00 DAV: 47 -0.393129918352E+03 -0.28826E+02 -0.10909E+02 2221 0.240E+01 0.175E+01 DAV: 48 -0.363352052376E+03 0.29778E+02 -0.26349E+02 2277 0.247E+01 0.103E+01 DAV: 49 -0.366563901206E+03 -0.32118E+01 -0.43146E+01 1956 0.965E+00 0.352E+00 DAV: 50 -0.367331818244E+03 -0.76792E+00 -0.31748E+00 1971 0.400E+00 0.909E+00 DAV: 51 -0.366961099702E+03 0.37072E+00 -0.43633E-01 2016 0.172E+00 0.561E+00 DAV: 52 -0.367080146192E+03 -0.11905E+00 -0.14228E-01 1968 0.111E+00 0.407E+00 DAV: 53 -0.367134423836E+03 -0.54278E-01 -0.53102E-02 2015 0.673E-01 0.332E+00 DAV: 54 -0.178797232201E+05 -0.17513E+05 -0.41476E+05 2230 0.455E+03 0.118E+02 DAV: 55 -0.167470258655E+03 0.17712E+05 -0.18277E+04 1868 0.225E+02 0.232E+01 DAV: 56 -0.119414134652E+04 -0.10267E+04 -0.50988E+03 2315 0.106E+02 0.879E+01 DAV: 57 -0.240902185013E+03 0.95324E+03 -0.58050E+03 2708 0.116E+02 0.142E+01 DAV: 58 -0.357504505235E+03 -0.11660E+03 -0.13839E+03 1920 0.551E+01 0.409E+00 DAV: 59 -0.367008967359E+03 -0.95045E+01 -0.79327E+01 1996 0.169E+01 0.494E+00 DAV: 60 -0.367185562906E+03 -0.17660E+00 -0.38440E+00 2008 0.435E+00 1 F= -.36718556E+03 E0= -.36717528E+03 d E =-.205598E-01 mag= 1.4547 |
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2樓2019-01-17 00:21:35
fengzhigu521
至尊木蟲 (著名寫手)
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謝謝你的回復，原因剛才找到了，不過比較奇怪，是因為對于VASP來說，如果把2D模型放在晶胞中間的話，偶極校正就不收斂，具體來自于“Somehow VASP can't do dipole corrections if you put your slab in the center of the unit cell so try putting it at the bottom or at least a fair distance off center. ” 參見：https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=13121 |
3樓2019-01-17 09:13:24
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