vasp 扫面静电势(electrostatic potential)线 本来在也在论坛里看到了一个处理LOCPOT文件的fortran语言,但是编辑不通过,所以自己写了一个!在自己的机子上是可以运行的,拿来分享一下!下面贴出程序语言: parameter(nx=60,ny=60,nz=60, natoms=3) real pot(nx*ny*nz),pot2(nx,ny,nz),pot3(nz) open(1,...
文章中提到一种两步法 First, we determine the energy of conduction and valence band edges (EC and EV, respectively) that are given with respect to the volumetric average of the electrostatic potential (EBulk) of unstrained ZnO 我想知道他是采用何种方法确定Ebulk与Ev,Ec的差值呢 QQ截图20131127112006...
A Fortran program to calculate a 1D planar averaged electrostatic potential from a 3D potential grid for the density functional theory code VASP. It can be used to compute the workfunction (or ionisation potential) for a material surface or as an alignment technique for comparing the electronic ...
General calculation details First-principles calculations were performed by employing the generalized gradient approximation (PBE) and projector-augmented wave method, as implemented in the Vienna Ab initio Simulation Package (VASP)43. A dispersion correction (DFT-D3) was used to incorporate the long-...
For the all-electron DFT simulation, we employ a full-potential linearized augmented-plane wave (FP-LAPW) DFT calculation, implemented in the ELK code25. The local density approximation (LDA) exchange-correlation functional is used with a reciprocal k-grid size of 10 × 10 × 2 for...
The corresponding carrier density at this threshold is higher than that predicted theoretically7, perhaps because of the presence of kinetic barriers during transition, which were not considered in the theoretical calculation. In order to compare with the predicted critical doping level, where the two...
其值的计算是通过POTCAR里面的信息得到的？是平均静电势，在total local potential的计算结果 ...
因而potential 应该线性变化才对，但是发现，在掺杂体系的OUTCAR中的potential 对于Ga或者N来说并不是...
本人想算一下异质结中的band offset,现在图5中灰色的静电势已经处理完成,可是蓝色的macroscopic average electrostatic potential是怎么处理得到的我不清楚。本人用VASP计算的,希望大家帮助我,给我提供一个小程序。 捕5.GIF 返回小木虫查看更多分享至: 更多 今日...
求助：哪位有这个script，可以从LOCPOT中获取macroscopic average electrostatic potential？ 感谢！