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fengzhigu521至尊木虫 (职业作家)
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[求助]
请问单层石墨烯纳米带按照非对称slab静态计算时电子步不收敛是什么原因呢？
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1、构建单层石墨烯纳米带是为了算电催化反应的热力学反应路径，如果z轴方向真空层设置了20埃还需要把模型当成非对称的slab来算吗，还是直接按照对称的slab来算？ 2、无论是原始的石墨烯纳米带还是加了吸附物种的石墨烯纳米带，静态计算时电子步均不收敛，我随后查了下文献，发现文献里基本都是“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.”这种表述，也就是加了真空层直接忽略不对称slab中偶极的影响，请问这么处理的依据是什么？是因为电子步不收敛吗？ 3、随后又查了一些二维范德华异质结的文章，也是基本按上述来表述的。 4、如果设置了偶极校正，一般会这么写“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楼2019-01-17 00:21:35
fengzhigu521
至尊木虫 (职业作家)
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谢谢你的回复，原因刚才找到了，不过比较奇怪，是因为对于VASP来说，如果把2D模型放在晶胞中间的话，偶极校正就不收敛，具体来自于“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. ” 参见：https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=13121 |
3楼2019-01-17 09:13:24