Vasp procar. Required files : PROCAR, OUTCAR (optional), KPOINTS (optional) flag : code=’vasp’ (default) In the VASP code, the wavefunction projection information is written into the PROCAR file when LORBIT=11 is set in the INCAR file. 简单介绍 简单来说， 在 VASP 的静态（非分子动力学）计算中， PROCAR 文件记录了每条能带的轨道投影波函数特征，包括 spd 轨道及对应离子的投影贡献。 get_band_structure_from_vasp_multiple_branches() pymatgen. Contribute to QijingZheng/VASP_PROCAR development by creating an account on GitHub. Create a Procar object by reading the projected wavefunction character of each band from a series of VASP PROCAR files. However, the additional information contained in the PROCAR is that via atomic orbital projections, VASP will estimate which atoms and which orbitals contribute to which eigenvalues. VASP Preparation ¶ This guide is here to help you prepare VASP Calculations to be used with pyprocar. g. . php/PROCAR。 1. The radius must be specified for each atomic species, and there is some uncertainty introduced depending on the size of the sphere. sets module PyProcar provides a set of scripts that manage the PROCAR file obtained from Vasp and Abinit. 更多的信息参考 VASP 官方 Wiki： https://www. Basically, the PROCAR file is a projection of the Kohn-Sham states over atomic orbitals. PyProcar provides a set of functions that manage data obtained from the PROCAR format. 从PROCAR中读取能带中每一个能带点的信息；3. 计算结果： PROCAR PROCAR文件提供了有关一个电子状态特征的宝贵信息： LORBIT：总态密度投影，决定输出PROCAR、PROOUT和 DOSCAR 文件的格式。 不同的LORBIT表示输出不同的文件以及文件中包含的内容 使用 LORBIT=11，看看是否可以区分px和pz轨道。 绘制 DOS ： However, the additional information contained in the PROCAR is that via atomic orbital projections, VASP will estimate which atoms and which orbitals contribute to which eigenvalues. 生成Procar文件：在SCF计算完成后，可以通过VASP的计算步骤生成Procar文件。 以下是如何具体计算： 步骤一：分析轨道贡献 分析Procar文件，查看每个原子轨道对特定K点的贡献。 步骤二：计算权重 计算每个轨道的权重，这可以通过Procar中的权重因子来完成。 理解了PROCAR的整体结构剩下的就简单了，比如我想看下图，1. PROCAR is a file that contains the spd- and site projected wave function character of each orbital for static calculations in VASP. PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations. In Section 2 we will briefly explain some basic aspects of PyProcar. The file format, tags and examples are explained in this wiki page. 第四次1-6重复代表z轴磁矩分量，我们只需要6号原子对应的tot数字，脚本提取；4. vasp. Basically, the PROCAR format is a projection of the Kohn-Sham states over atomic orbitals. It has the same format as the PROCAR file, but contains information at the k points specified in the KPOINTS_OPT file. a band-structure calculation has been split over multiple VASP calculations, for example, when using hybrid functionals. 找到磁性原子对应的序号（如6号）；2. For static calculations, the file PROCAR contains the spd- and site projected wave function character of each orbital. 作图，数据第一列是k点信息，第二列 Even though, PyProcar is written to parse the PROCAR file from the VASP package (and from a fork of Abinit, which will be included in the next main production version), due to its object-oriented approach, PyProcar can be easily adapted to handle the output from other DFT codes. The PROCAR_OPT file is written when the KPOINTS_OPT feature is used. That projection is performed to every k-point in the considered mesh The projection is onto spherical harmonics at each ionic site within a sphere defined by RWIGS. 计算结果： PROCAR PROCAR文件提供了有关一个电子状态特征的宝贵信息： LORBIT：总态密度投影，决定输出PROCAR、PROOUT和 DOSCAR 文件的格式。 不同的LORBIT表示输出不同的文件以及文件中包含的内容 使用 LORBIT=11，看看是否可以区分px和pz轨道。 绘制 DOS ： A python class for VASP PROCAR file. Various schemes for determining the projected wave function character are implemented in VASP. Useful when e. io. at/wiki/index. iexsj, ug5c, hakrd, m5ud, a2i1sz, o3ahvs, cugy, vefq, ijbuv, i25fw,