[DFTB-Plus-User] Waveplot

Mat Toliday djlets2004 at yahoo.co.uk
Mon Nov 11 10:46:20 CET 2019


 To answer your points:1) The only data that waveplot generates is the cube file data that is written to the cube files. I'm not sure what you would expect to see in the detailed.out file generated by waveplot.2) In the options section of the waveplot_in.hsd filed you can specify which k-points, levels and spin channels you wish to use using 'PlottedKPoints = <your k-points>', and similar. Check the DFTB+ manual section 6.1 for more information. The dp_dos tool will always use all the k-points when generating the DOS, but this is normally what you would expect. Your could perform a single point calculation using only a single k-point in order to get what you want or you can edit the dp_dos python script to provide the functionality you are seeking. However, I would recommend using all the k-points for a DOS plot.
3) I think you would need to process the output yourself to do this. You either need to process the band.out file or the output from dp_bands in order to do this but the data is in the files... somewhere!I hope this helps.Mat


    On Monday, 11 November 2019, 01:30:19 CET, Magdalena Ka┼║mierczak <m.kazmierczak at cent.uw.edu.pl> wrote:  
 
 Dear All,I've just started working with DFTB+ software and while working with the waveplot function, I encountered a few problems and questions.
1) Is there any way to create a file similar to the one created during normal dftb+ optimization (detailed.out) but while using waveplot tool?
2)  Is it possible to perform waveplot and DOS calculation for only one point (gamma/k)? 
Or how to check in which point the calculation is done?

3)  Is there any smart and easy way to check the homo/lumo energy in this one specific point?
Best regards, 
Magdalena Ka┼║mierczak

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