Density of States

Rizwan Nabi

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Mar 20, 2017, 3:00:14 AM3/20/17

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Dear CP2K users and developers, I just want to know how to plot PDOS and LDOS in cp2k. Is there any way to get required DOS states. Meanwhile, I was trying to get DOS by using following lines in the &PRINT subsection of &DFT as:

&FORCE_EVAL

&DFT

&PRINT

&PDOS HIGH

&LDOS

COMPONENTS TRUE

LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57

&END LDOS

ADD_LAST NUMERIC

APPEND TRUE

COMMON_ITERATION_LEVELS 1

COMPONENTS TRUE

FILENAME ../../../Fe_new_hs_dos

NLUMO -1

OUT_EACH_MO -1

&END PDOS

&END PRINT

&END DFT

&END FORCE_EVAL

But I am not able to get any DOS file. Would anyone please help me?

Regards

Rizwan Nabi

yelizgurdal

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Mar 20, 2017, 7:14:11 AM3/20/17

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Dear Rizwan,

I assume you have already checked your ../../../ directory for the specified file name Fe_new_hs_dos.
For specifying the list in &LDOS section you can use instead:

&LDOS

COMPONENTS TRUE

LIST 1..57
&END LDOS

So that you can get LDOS for the atomic list from 1st to 57th atoms.

Otherwise, I do not see a problem in this input file.
Best
Yeliz

Rizwan Nabi

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Mar 20, 2017, 7:56:17 AM3/20/17

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Thank you, Mr. yelizgurdal, for your response.

I just got dos cubefiles with the above input. What is the software used for the visualization of these dos files?

yelizgurdal

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Mar 20, 2017, 11:55:20 AM3/20/17

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Dear Rizwan,

DOS projected on list of atoms can be plotted using, i.e., gnuplot or xmgrace. It can be a xy plot where you can see the projected DOS and corresponding energy states of the angular momentum components etc.
For the 3D visualization of the molecular orbital cube files, one can use VMD by creating iso_surface representation.

Best
Yeliz

Rizwan Nabi

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Mar 29, 2017, 1:23:27 AM3/29/17

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Dear Yeliz,

Sorry for late response as I was out of the station. Well, I have got the density of states file but I am not able to get DOS plot similar to that of already reported in the literature. Would you please suggest me what to do next?

I also tried with xmgrace visualization software but there seems to be something wrong with my plot.

I am attaching all the DOS files generated so far, please have a look into them as for suggesting me what to do.

Regards,

Rizwan

DOS.rar

feihu liu

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May 29, 2017, 6:54:18 AM5/29/17

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Dear Rizwan,

I have a similar files with PDOS obtained from cp2k and I don't know how to plot the figure of total DOS and PDOS vs energy. When I use gnuplot, the figure looks very sharp and different with other paper. Would you please suggest me how can I make plot clear and broad?