| 查看: 783 | 回复: 2 | ||
| 【悬赏金币】回答本帖问题，作者fengzhigu521将赠送您 50 个金币 | ||
fengzhigu521至尊木虫 (著名写手)
|
[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？
|
|
|
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 |
回复此楼» 猜你喜欢
求助FAPbI3 cif文件
已经有0人回复
-
计算开关的响应时间
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有271人回复
-
今年面上预计又打酱油了
已经有18人回复
-
北伊利诺伊大学(Northern Illinois University)机械系招收全奖博士生
已经有0人回复
-
北伊利诺伊大学(Northern Illinois University)机械系招收全奖博士生
已经有0人回复
-
第五届粉末衍射晶体结构解析及Rietveld精修高级研讨会
已经有38人回复
-
FDTD软件里的时域图像画图
已经有2人回复
-
复杂量子系统的新物态和新机理讲习班
已经有0人回复
-
导电原子力显微镜cAFM如何测试mcAFM(即磁导AFM)性能？
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
|
本帖内容被屏蔽 |
2楼2019-01-17 00:21:35
fengzhigu521
至尊木虫 (著名写手)
- 应助: 2 (幼儿园)
- 金币: 16350.6
- 散金: 15
- 红花: 1
- 帖子: 2303
- 在线: 159.1小时
- 虫号: 2278126
- 注册: 2013-02-08
- 专业: 电化学
|
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
66