PROCAR file For static calculations, the file PROCAR contains the spd- and site projected wave function character of each band. The wave function character is calculated by projecting the wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS around each ion. ...
1. Wigner–Seitz radius In a 3-D system with particles in a volume , the Wigner–Seitz radius is defined by Solving for we obtain where is the particle density of the valence electrons. For a non-interacting system, the average separation between two particles will ...
SYSTEM = Au compounds Electronic strcutre PREC = accurate ENCUT = 1000 eV LREAL = auto real space projections AMIX = 0.5 NBANDS = 180 NELECT = 215 # RWIGS = 1.05 1.05 G ...
关注： 1) CALYPSO使用过程中问题集锦 2) CALYPSO对表面重构的预测原理及操作技巧 关注官网支持：http://www.calypso.cn/ 5. DistanceOfIon设置规则 DistanceOfIon 是原子间距离的矩阵， 如果你的元素有2个，分别为 A, B 矩阵就是 AA AB BA BB 的距离 如果 ...
1.ENCUT【待完善】 DFT calculations rarely use a completely converged plane-wave basis, but that convergence is usually unnecessary . However, incomplete basis set calculations using different cell sizes require that each calculation use the same Ecut . Details: T ...
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