N UDGED E LASTIC B AND --------------------------------------------------------------------------------------------------------------- The nudged elastic band (NEB) is a method for finding saddle points and minimum energy paths between known reactants and products. The method ...
对于一些磁性体系、镧系和锕系元素及相关化合物的静态计算（电子迭代），经常会遇到“难收敛”的问题。 下面给出几个相关Flag及设置方法：（有些话从说明书上摘录的，不大好翻译，就copy了，请见谅） 1、LMAXMIX Default: LMAXMIX = 2 An additional flag controls up to which l quantum number the onsite PA ...
http://theory.cm.utexas.edu/bader/ 做下记录，有待思考。 chgsplit.pl CHGCAR bader CHGCAR_mag -ref CHGCAR_tot mv ACF.dat MAG-ACF.dat bader CHGCAR Using the Bader analysis with the VASP code One major issue with the charge density (CHGC ...
Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale 2.2.1 Fortran compiler These observations apply to the serial version of VASP. The parallel section dealing with VASP on Ametisti using the MPI interface will ...
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