vasp linux,科学网-处理vasp的WAVECAR工具-王达的博文

WaveTrans: Real-space wavefunctions from VASP WAVECAR file

R. M. Feenstra and M. WidomDepartment of Physics, Carnegie Mellon University, Pittsburgh, PA 15213

Introduction

This program reads in the binary file WAVECAR that is produced by VASP, and it outputs into a text (ASCII) file the corresponding G values (lattice points in reciprocal space) and their associated plane wave coefficients. From these coefficients, a real-space wavefunction can be constructed in the usual way. Due to its binary format and the ordering of its G values, it can be problematic to directly read and translate the WAVECAR file. The WaveTrans program and its associated WAVECARin routine provides a solution to this problem. The format of the WAVECAR file is:

Record-length #spin components RTAG(a value specifying the precision)

#k-points #bands ENCUT(maximum energy for plane waves)

LatVec-A

LatVec-B

LatVec-C

Loop over spin

Loop over k-points

#plane-waves k-Vec

Loop over bands

band-energy, band-occupation

End loop over bands

Loop over plane waves

Plane wave coefficient

End loop over plane waves

End loop over k-points

End loop over spin

A value of RTAG of 45200 specifies that complex*8 binary format is used in WAVECAR for the coefficients, and a value of 45210 specifies complex*16 format; WaveTrans presently works only for the former case (see 'Limitations' section below). The WaveTrans program reads in the contents of WAVECAR and outputs the GCOEFF file with the appropriate values of the wavevectors and the corresponding plane wave coefficients. Fo