Missing File creation Information for Raman Calculation

[rambalachandran]

Hi,

I'm trying to reproduce example 15 to calculate Infrared and Raman spectrum. I was able to successfully run pw.x, ph.x and dynmat.x for the ZnO example.

But I could not run the last step plot_command_zno.cmd which requires a file plotdata_zno.dat. This file exists in your example directory, but apparently is not created at the end of dynmat.x. I went through run_example and realized that file needs to be created from output using the following command.

awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' zno.dm.out > plotdata_zno.dat

Adding this information to README will make it helpful to reproduce the data.

[srtlg]

The example is actually misleading. You cannot calculate the Raman intensities this way, only the IR-intensities.