但INCAR中需要设置 ICHARG=12 和 NELM=0,其他设置不变来计算出atom的charge density.然后两者相减,...
vasta Charge_density_difference
Charge density difference of system AB: ∆ρ = ρ AB − ρ A − ρ B NOTE: In calculation of the latter two quantities, the atomic positions are fixed as those they have in the AB system. In VASP, three calculations should be perform to obtain the charge density of AB, A, and...
差分电荷密度(differencechargedensity)图像有种怒发冲冠的感觉。请看下左右上下的尖尖,那是什么意思,请知道的童靴交流交流,蟹蟹啦微信截图_20180308104752.png 第一性原理 Vasp&MedeA
Owing to the antiferromagnetic nature of NiO-based structures, the spin-polarized first-principle calculations based on DFT were performed using the Vienna ab initio simulation package (VASP)39,40. The projector-augmented wave pseudopotentials41,42were applied to treat the valence and core electron ...
The high precision and accuracy (largest error <0.5%) measurements allowed the construction of charge density difference maps from full sets of structure and DW factors, suitable for validation of first principles density functional theory (DFT) calculation results. Comparison of the experimentally ...
28 shows that the bands are in agreement between VASP and WIEN2k. The latter was performed with energy cut-off of 16 Ry, where the RMTKmax value is taken to be 9.5. Further, we have used 10 for the maximum value of angular momentum for the (l,m) expansion of wave function or ...
28 shows that the bands are in agreement between VASP and WIEN2k. The latter was performed with energy cut-off of 16 Ry, where the RMTKmax value is taken to be 9.5. Further, we have used 10 for the maximum value of angular momentum for the (l,m) expansion of wave function or ...
示例1: Vasp ▲点赞 7▼ # 需要导入模块: from vasp import Vasp [as 别名]# 或者: from vasp.Vasp importget_charge_density[as 别名]fromvaspimportVaspimportnumpyasnp calc = Vasp('molecules/co-centered') atoms = calc.get_atoms() x, y, z, cd = calc.get_charge_density()definterp3d(x,...
如何作出自旋差分(up-dn)电荷密度图(Electron Density)1、LAPW5程序:该程序可在选定的二维平面网格上...