关注: 1) 结构优化过程中子群到高对称性超群的转变 2) crystal structure determination If G is a group and H is a subgroup of G , then G is a supergroup of H . If H is a maximal subgroup of G , then G is a minimal supergroup ...
关注: 1) USPEX手册及版本更新 2)当前从手册中解决:变胞预测实现问题 变组成结构预测-T7_varcomp_GULP算例分析 ...... calculationType- 301 变胞预测:1倍分子式,2倍分子式,3倍分子式等等..... calculationType 300 ? 仍然用301 You can also do fixed ...
关注: 1) USPEX、CALYPSO等的最新发表文章 2) USPEX、CALYPSO等的经典算例分析 附-各算例简介: http://han.ess.sunysb.edu/uspex_examples/ **************************************************** *Here we give examples of calculations using USPEX.* ***************************************** ...
关注: 1) 变胞预测理念及算例分析 如CALYPSO、USPEX等 2) 变组成结构预测-T7_varcomp_GULP算例分析 ...... calculationType- 301 3) 变胞预测:1倍分子式,2倍分子式,3倍分子式等等..... calculationType300? 仍用301 You can also do fixed-composition calculations with a variable number ...
关注: 1) 理论计算前需保持的良好习惯,如检验所选赝势的可靠性等 2) 经典文献所选赝势的摘录 PHYSICAL REVIEW B 85, 064110 (2012) All total energy calculations were carried out within the framework of DFT25,26 based on the frozen core all-electron projector-augmented wave (PAW) metho ...
关注: 1) 结构搜索如何才能可靠 2)如何追踪声子虚频,获得稳定的结构 3)面心立方结构原子顶角和面心处的原子所处化学环境一样吗? 4)常见晶体结构分析 参考网址: http://www2.uncp.edu/home/mcclurem/models/raytrace/fcc/fcc.html Spacefilling Unit Cell A spacefilling u ...
关注: 1)宝山岂能空回?如何 2)结构相变的分析 问: Dear Andreas, First of all, I hope everything goes very well with you. Recently, I got some comments on my draft about scandium hydrides from Roald , &n ...