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href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >各位大佬们好，最近看论文发现了一句话不太懂，感觉与我的认识发生了冲突！！关于从能带图如何看出能带发生兼并，我的理解是在同一k点，能带的不同支能量相同！但是这篇论文原话是:... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>400</span> </li> <li> <i class="iconfont icon-comment"></i><span>8</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14878666.html" target="_blank">R.I.N.G.S. code运行报错</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=4158109" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/8e/a8/4158109_1627443787.png"> </div> <div class="iname">量子海洋</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">用VASP跑完AIMD后，想用RINGS('http://rings-code.sourceforge.net/)'处理下数据，按照官网的example写好输入input（重命名为my-input）和options文件，也吧XDATCAR放在了data文件夹里... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>450</span> </li> <li> <i class="iconfont icon-comment"></i><span>9</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14878866.html" target="_blank">ELF电子局域函数值的分析</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=14106236" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">重新啦</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">0-0.5是离子键，0.5-0.85电子局域化为金属键，0.85-1.0电子局域化，为共价键。请问大家，写这句话，引什么参考文献？？？ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>450</span> </li> <li> <i class="iconfont icon-comment"></i><span>9</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14878902.html" target="_blank">求助In2S3的cif文件</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=4050477" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">1992lxm</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">求助In2S3的cif文件晶格参数：10.734x10.734x10.734<90x90x90PDF卡片号码：32-0456 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14879993.html" target="_blank">用vasp计算单斜结构的应力-应变曲线</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=2635617" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://muchongavatar.xmcimg.com/data/avatar/51/2f/2635617_1503725040.jpg"> </div> <div class="iname">CAB云水禅心</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">用vasp计算单斜结构的应力-应变曲线，在拉伸的过程中晶体会转，怎么办？有什么好的解决办法么？求教 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1600</span> </li> <li> <i class="iconfont icon-comment"></i><span>32</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14884005.html" target="_blank">功函数如何进行计算</a></h3> <a href="https://muchong.com/html/202108/14884005.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0802/bw133h15305700_1627918069_774.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=15305700" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">双笙吟华</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >各位好，小老弟我刚起步进入材料的计算。今天自己算了一下锐钛矿二氧化钛的功函数。找了一篇文献，按照他给出的参数设置，最后的结果天差地别。。切的面是一样的，真空层也一样。特来... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1300</span> </li> <li> <i class="iconfont icon-comment"></i><span>26</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14886386.html" target="_blank">materials project如何提取DOS</a></h3> <a href="https://muchong.com/html/202108/14886386.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0804/w36h13981358_1628076630_809.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=13981358" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/5c/2a/13981358_1645761640.jpg"> </div> <div class="iname">fgmsyutong</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >'https://www.materialsproject.org/materials/mp-1018101/'materialsprojects，如何提取该合金某一点的... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>5000</span> </li> <li> <i class="iconfont icon-comment"></i><span>100</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14888216.html" target="_blank">vasp AIMD NVT系综总能量一直下降怎么办</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=11156197" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/e1/33/11156197_1607654813.jpg"> </div> <div class="iname">taowenChen</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">vasp做AIMD进行NVT系综模拟，总能量一直下降这是正常的现象么？我的体系是96个原子 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14889141.html" target="_blank">MS表面和界面建模</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=3252513" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">xy3838748</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">请问有会用MS建模表面和界面的大佬们吗？或者相关资料或者视频有的话可以私信我可以有偿 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1550</span> </li> <li> <i class="iconfont icon-comment"></i><span>31</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14889959.html" target="_blank">打算通过计算一些东西，有偿的，哪位有空帮忙计算？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=694592" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://muchongavatar.xmcimg.com/data/avatar/2f/b1/694592.jpg"> </div> <div class="iname">tim76</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">如题，请问哪位有资源的可以利用帮忙计算的，可以联系我，有偿。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>350</span> </li> <li> <i class="iconfont icon-comment"></i><span>7</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14893470.html" target="_blank">castep计算弹性常数</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">大佬们谁用过castep计算过弹性常数，这里面的单位都是以GPa为单位的，而市面上很多文献都是用VASP计算的弹性常数，VASP是以N/m为单位计算的弹性常数，这两个单位也转换不了啊，是不是我用castep计算的弹性常数不能用啊？现在这里有很大的疑惑，请用过的... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>600</span> </li> <li> <i class="iconfont icon-comment"></i><span>12</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14893526.html" target="_blank">这样的差分电荷密度图是怎么做出来的</a></h3> <a href="https://muchong.com/html/202108/14893526.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0811/bw132h20854457_1628652320_364.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=20854457" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/4b/3c/20854457_1583802578.jpg"> </div> <div class="iname">1736405</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >用ms或者高斯可以计算出这样的差分电荷密度图么。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1900</span> </li> <li> <i class="iconfont icon-comment"></i><span>38</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14894370.html" target="_blank">异质结怎样计算平均静电势呢？</a></h3> <a href="https://muchong.com/html/202108/14894370.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0811/bw129h15305700_1628695212_953.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=15305700" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">双笙吟华</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >各位好兄弟，我又带着疑问来了。异质结构建之后，是不是也需要进行结构优化呢？我是看着视频学的，老师讲的例子是晶格参数不匹配的两种物质构建异质结，但是最后解释说原子数量太多，... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1050</span> </li> <li> <i class="iconfont icon-comment"></i><span>21</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14896995.html" target="_blank">关于用castep的应变－应力曲线问题</a></h3> <a href="https://muchong.com/html/202108/14896995.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0813/w86h25130357_1628869102_629.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >大佬们请教个问题，怎样在有应变的情况下得出能带图，这个应变是如何加上去的？还有就是怎样得出应变－应力曲线？类似于下图这样的曲线！麻烦大佬说的详细一点，感激不尽！！ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1200</span> </li> <li> <i class="iconfont icon-comment"></i><span>24</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14897054.html" target="_blank">HSE06-band计算不进行迭代</a></h3> <a href="https://muchong.com/html/202108/14897054.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0814/w75h19883615_1628886593_833.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=19883615" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">1677852360</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >我在进行HSE06进行能带计算时，先用vaspkit生成所用的k点，进行了pbe-scf，然后用原来的kpoints、poscar、potcar以及自洽产生的waveca... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1050</span> </li> <li> <i class="iconfont icon-comment"></i><span>21</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14897567.html" target="_blank">求助大佬CL-NEB计算问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=3901838" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">lingfaling</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">计算一步收敛，受力确为0。但这也只是针对某些体系，有的体系能够正常计算，并得出结果。检查过中间的结构，没得问题。主要参数设置：NSW=200#numberofstepsforionicupdIBRION=3#ionicrelaxation0=MD1=quasi... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14900847.html" target="_blank">CASTEP中Dynamics 的使用</a></h3> <a href="https://muchong.com/html/202108/14900847.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0817/w93h25130357_1629171243_263.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >大佬们，有的文献进行分子动力学模拟的时候往往会设置一个theconvergencecriterionoftotalenergy，这个选项卡我没有找到，能量收敛标准应该是几... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1000</span> </li> <li> <i class="iconfont icon-comment"></i><span>20</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14900855.html" target="_blank">castep中dynamics的使用</a></h3> <a href="https://muchong.com/html/202108/14900855.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0817/w93h25130357_1629171506_774.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >大佬们，我看文献的时候在进行分子动力学模拟的时候论文里总会设置能量收敛标准，这个能量收敛标准是在几何优化的时候设置的吧？也就是说先进行几何优化，然后在进行分子动力学模拟？... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1150</span> </li> <li> <i class="iconfont icon-comment"></i><span>23</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14901511.html" target="_blank">MS软件石墨烯的构建</a></h3> <a href="https://muchong.com/html/202108/14901511.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0817/24546162_1629191700_803.gif.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=24546162" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">wmmnvli</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >在网上找到的石墨烯构建方法如下：1、打开materialstudio，新建一个工程，导入石墨graphite.msi（也可以自己build，然后添加原子）。2、build... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>400</span> </li> <li> <i class="iconfont icon-comment"></i><span>8</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14905028.html" target="_blank">高对称点不连续，计算出来的能带是断层的，要怎么计算。</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=19883615" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">1677852360</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">我想问下，我在用PBE计算能带结构时，发现用vaspkit生成的高对称点是不连续的，因此算出来的能带是有轻微断层的，不相连，这种情况要怎么解决呢？？希望有大神可以给出建议。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14905832.html" target="_blank">关于优化二维材料是是否优化晶胞的问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">大佬们好，我要构建二维材料，我是这样做的:第一步从晶体库导入晶胞，然后优化，紧接着切出单层加真空层，然后我优化这个带有真空层的表面的时候，是否勾选上optimizecell这个选项？感谢大佬们的帮助，感激不尽 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1150</span> </li> <li> <i class="iconfont icon-comment"></i><span>23</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14910060.html" target="_blank">MS中Morphology相关教程</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=10905014" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/qqapp/1104753073/E84345C9629DBADFC6ECA40B046BB010/40"> </div> <div class="iname">bit2018</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">求助MS中Morphology模块的相关教程，求大家分享 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14917423.html" target="_blank">请教一下VTST计算路径能垒的问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=14427540" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">sw104</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">我之前用VTST自带的插点和方法计算了一个离子扩散路径的能垒，但是我现在想计算不同路径下的情况，请问应该怎么做呢？VTST好像只能固定插点，可以插点后自己手动调节原子的位置来模拟不同运动路径吗？ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14919017.html" target="_blank">晶体出现空位点缺陷，一定有缺陷能级的出现吗？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=14963383" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">遁去的一</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">晶体出现空位点缺陷，一定有缺陷能级的出现吗？和原来没有缺陷的能带对比，我在导带和价带中间，看不到有新的能级出现 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1850</span> </li> <li> <i class="iconfont icon-comment"></i><span>37</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14920133.html" target="_blank">晶体出现空位点缺陷，一定有缺陷能级的出现吗？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=14963383" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">遁去的一</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">晶体出现空位点缺陷，一定有缺陷能级的出现吗？和原来没有缺陷的能带对比，我在导带和价带中间，看不到有新的能级出现 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1050</span> </li> <li> <i class="iconfont icon-comment"></i><span>21</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14921075.html" target="_blank">想问一下掺杂形成能中的化学势怎么获得具体数值呢?</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=10421755" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">sq98918</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">Fe的化学势是铁单质的结构优化后的能量除原子数吗?氧的化学势是氧气分子结构优化后的能量除2吗? </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1200</span> </li> <li> <i class="iconfont icon-comment"></i><span>24</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14924442.html" target="_blank">请教dmol3怎样保存HOMO和LUMO的截面</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=15305700" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">双笙吟华</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">如题，小老弟用dmol3计算了homo和lumo之后发现立体的图太混乱，不好说明问题并且相互干扰。怎样做才能得到像文献中的截面图？现在已经做好createslices，但是这一层不会输出保存。[Lasteditedby双笙吟华on2021-9-6at12:14... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>550</span> </li> <li> <i class="iconfont icon-comment"></i><span>11</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14925041.html" target="_blank">结构优化卡在这</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=23652023" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">ddmix</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">CASTEP结构优化直接就卡在这是因为什么 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>600</span> </li> <li> <i class="iconfont icon-comment"></i><span>12</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14928523.html" target="_blank">电子有效质量，空穴有效质量</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">大佬们，问一下你们是如何计算电子有效质量和空穴有效质量的，现在真着急！会的大佬们可以加我QQ838918631，我要好好请教请教，必须重谢 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1600</span> </li> <li> <i class="iconfont icon-comment"></i><span>32</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14931549.html" target="_blank">关于二维材料的载流子迁移率</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=25130357" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/g?b=oidb&k=gOMdsMt5pfzPYnQ8k16vMA&s=100&t=1582185593"> </div> <div class="iname">快点跑呀</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">大佬们谁有过用MS算载流子迁移率的经验，这里看了挺多文章，但是还不会求，如果有这方面的经验的大佬可以加我qq838918631，小弟当面请教，必有重谢！！ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">第一原理</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>750</span> </li> <li> <i class="iconfont icon-comment"></i><span>15</span> </li> </ul> </div> </div> </div> </div> <div class="page ui-pagination"> <ul><li class="goLast"><a>25600</a></li><li class="curPage">1</li><li class="pageTo" ><a href="/html/f291_2.html" pageto="2">2</a></li><li class="pageTo" ><a href="/html/f291_3.html" pageto="3">3</a></li><li class="pageTo" ><a href="/html/f291_4.html" pageto="4">4</a></li><li class="pageTo" ><a href="/html/f291_5.html" pageto="5">5</a></li><li class="pageTo" ><a href="/html/f291_6.html" pageto="6">6</a></li><li class="pageTo"><a href="/html/f291_2.html" >&rsaquo;&rsaquo;</a></li><li class="pageto"><a href="/html/f291_854.html">... 854</a></li></ul> </div> </div> <div class="w300 fr"> <div class="board_nav"> <div class="bhd"> 板块导航 </div> <div class="bbd"> <ul class="clearfix"> <li> <span>网络生活</span> <dl> <dd><a href="/html/f359.html">育儿交流</a></dd> <dd><a 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