WARNING: dimensions on CHGCAR file are different 1：赝势 以 上各个目录对应起来分别是 pot == PP, LDA ; pot_GGA == PP, GGA ; potpaw == PAW, LDA ; potpaw_GGA == PAW, GGA, PW91 ; potpaw_PBE == PAW , GGA, PBE。选择某个目录进去，我们还会发现对应每种元素往往还会有多种赝势存在。这是因为根据对截断能量的选取不同还可以分为 Ga,Ga_s,Ga_h，或者根据半芯态的不同还可以分为Ga,Ga_sv,Ga_pv的不同。2：non-scfISTART=1; ICHARG=11时，PREC必须与做静态计算的设置一致，否则会报错WARNING: dimensions on CHGCAR file are different ERROR: charge density could not be read from file CHGCAR for ICHARG103：POSCARPOSCAR中的那个缩放系数对于正格矢起作用。如果原子坐标是用Car格式，它也起作用。如果原子坐标是 Direct格式，则它不起做作用。4：INCARNSW是优化原子位置和晶胞个开启项，默认=0。如果没有设置NSW，即使ISIF=3，依然只做静态 计算。5：KPOINTS采用Line-mode时，”0 0 0 ！gama“的最后一个0和！之间需要有空格。
Dr. Flint是我的博士导师，关于申请有什么问题可以和我联系。 Graduate (PhD) Research Assistantships Available in Human Dimensions of Natural Resources University of Illinois at Urbana-Champaign, Dept. of Natural Resources Environmental Sciences Applications are being considered for Ph.D. students to join Dr. Courtney Flint’s Community Natural Resources Lab beginning summer or fall 2012. Our current research examines interactions of values, knowledge, and conservation actions at multiple scales across multiple contexts by a variety of practitioners. Our research incorporates qualitative, quantitative, and spatial analytical methods. Current projects include: · Human dimensions of biodiversity and natural area conservation in the US · Comparative human-nature relationships and landscape sustainability in the US and Europe · Water quality perspectives and conservation practices in agricultural watersheds in Illinois · International human dimensions of coastal hazard mitigation Inquiries from interested applicants with a social science background may be sent to Dr. Flint at cflint@illinois.edu . More information can be found at http://communitynatres.nres.illinois.edu and about the NRES department at http://nres.illinois.edu .
标签: dimensions
