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anindyaanindya 

how to get the DOS and PDOS data (spreadsheet or tabular format) for DMol3 to plot a graph for comparative analysis.

Hi Guys

In DMol3, I have calculated several crystal phases and have calculated the TDOS and PDOS (,outmol) for them. For comparative analysis I want to access the .txt file where all the output for the TDOS, and PDOS are available, whether as a tabular format or as a spreadsheet. Where and how to find the data (.txt) for plot the graph? 

Thank you guys in advance. :) 

Felix HankeFelix Hanke
Hi, 
the easiest way is to plot the data you want to compare, put the plot in focus and then copy (Edit|Copy or Ctrl+C) the data. Materials Studio will place tab-separated text on the clipboard for using elsewhere. 
Any other access to the data from elsewhere would be substantially more cumbersome as substantial preprocessing is required to get from the raw data to a (partial) density of states plot.
All the best, 
Felix
anindyaanindya

Felix, I wanted to know where to locate this PDOS data since it's not available as a .outmol file in the output data. Is it available in the server? Or can we extract the data from the analysis? And if so, how to locate the data, kindly help. 

 

Thanks for the last reply. 

Felix HankeFelix Hanke
Hi, 
The global state vs k-point information is in the jobname.bands file, which is located in the final job directory but will be hidden by Materials Studio,you'll have to parse that in detail and do the smearing yourself to compute the DOS. The projections required to compute the PDOS are not saved in text format. 
All the best, 
Felix