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Description: IBM source for pallas/vulcan/vesta
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Size: 1012736 |
Author: stanpl |
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Description: 主要功能有：
1，把POSCAR 或者CONTCAR转化为cif 或xsf格式；
2，提取电荷，自旋密度，使用vesta软件可视化。
3，提取总，偏态密度，以及t2-e态密度
4，提取总能带或其中某一原子的某一轨道的能带（投影能带）。
文件输出格式：
1，结构可视化文件输入文件为poscar.cif 或contcar.cif, 用MS, VESTA或其它可视化软件软件打开；
2，输出总态密度文件为tdos.dat, 偏态密度文件为pdos.dat, 使用origin或gnuplot绘制。
3，输出能带数据文件名为band-x.dat (x=up, dn). 同样使用origin或gnuplot绘制。
4, 输出电荷和自旋密度文件名分别为chgden.dat 和spnden.dat, 用VESTA打开。注意同时把OUTCAR放进本地文件夹。
注意：最好在完整的vasp计算作业目录下运行，因为要用到OUTCAR读取元素符号，CHG读电荷密度，DOSCAR读取态密度，PROCAR读取能带数据，还有CONTCAR和POSCAR文件。请确保以上文件完整。-The vaspkit code for Postprocesing the resulsts of VASP code is realeased. Written by Wei Wang at Xi an Jiaotong university, the code is designed to be as simple as possible so that we easily deal with the calculated results of the VASP code. The code is freely available under the GNU General Public License.
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Size: 21504 |
Author: samuel |
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Description: 用于晶体结构建模，数据可视化。可以直接读取vasp的电荷密度文件，可视化自旋电荷密度图。-VESTA is a successor to two 3D visualization programs, VICS and VEND in the VENUS package. Atoms can be drawn as ball & stick, space filling, polyhedral, stick, wireframe, thermal ellipspoids. Mouse click on an object (atoms, bonds, polyhedra) provides a variety of crystallographic information, e.g., fractional coordinates, symmetry operations and translation vectors, distances, bond and torsion angles, etc. Vectors showing magnetic moments or directions of static displacements can be attached to atoms. Isosurfaces can be drawn for wave functions, nuclear densities. Pixel operations are supported between 3D data ets, e.g., subtracting electron densities. Lattice planes with variable opacities can be inserted. With a 2D Data Display window, 2D distribution of a physical quantity on a lattice plane can be visualized as a colored map with contour lines or Bird s-eye view.
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Size: 3456000 |
Author: samuel |
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Description: 用于处理电荷密度-Handling charge density
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Size: 3472384 |
Author: yangkun |
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Description: To get and describe the crystal structure of VASP results
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Size: 16278528 |
Author: ZHANG PENG |
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Description: This software can be use to draw crystal structure
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Size: 13926400 |
Author: Enamul
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Description: Lada vesta video best goods.
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Size: 205824 |
Author: Alex52
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Description: VESTA 的使用说明书,详细介绍了VESTA的功能及使用方法，方便大家使用这个软件，让大家用着更顺手(The instruction manual of VESTA introduces the function and usage of VESTA in detail, so that you can use this software to make you use it more smoothly.)
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Size: 28043264 |
Author: 结论我独舞 |
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