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[资源] CPMD后处理的一些代码，新发现！

Scripts for Processing CPMD Output

功能：
1 cpmd2car prints out atomic coordinates from a geometry optimisation in cartesian
coordinates (file.car).

2. cpmd2xtl prints out atomic coordinates from a geometry optimisation in fractional
coordinates (file.xtl).

3. cpmd2mkl formats the output of vibrational analysis by finite differences into a Molekel 4.2 (Fl ukiger
et al., 2002, Portmann and L uthi, 2002) format.

4. dos constructs total density of states. This script is based on dosscript and dos98.f writen by Schwarz and Wittenberg for the fhi98 code. To use, type
dos cpmd_output_file function width > file.tab

5. bandstructure extracts information about energy levels from CPMD output. The output file contains two columns: the k-point number and the energies of the bands (in eV). To use, type in one line:

bandstructure cpmd_output_file x_axis_shift Fermi_level_shift
no_skipped_states > file.tab
网址：http://atrey.karlin.mff.cuni.cz/~verunka/CPMD/

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