# Fatbands using norm-conserving pseudopotential

**URL:** <https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325>\
**Category:** Ground state\
**Created:** [May 27, 2023, 12:04pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325 "2023-05-27T12:04:05Z")\
**Posts on this page:** 5\
**Page:** 1

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**Author:** ![rajeshatpsi](https://discourse.abinit.org/letter_avatar_proxy/v4/letter/r/34f0e0/32.png) [@rajeshatpsi](https://discourse.abinit.org/u/rajeshatpsi)\
**Post date:** [May 27, 2023, 12:04pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325/1 "2023-05-27T12:04:05Z")

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Dear colleagues,

Is there any way to use norm conserving (NC) pseudopotential (PP) in order to generate fatbands (m-resolved). I am using GGA-PBE PP in .psp8 format. I know it is possible for PAW PP.

I am using NC PP just because I need to mix PP for doping case. If I’m not wrong, “mixalch” use NC PP not PAW PP.

Any help would be highly appreciated.

Thanks!  
R

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**Author:** ![rajeshatpsi](https://discourse.abinit.org/letter_avatar_proxy/v4/letter/r/34f0e0/32.png) [@rajeshatpsi](https://discourse.abinit.org/u/rajeshatpsi)\
**Post date:** [May 27, 2023, 3:26pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325/2 "2023-05-27T15:26:46Z")

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I have figured out that such fatband can be created even with NC PP just putting prtdos=3 during band structure calculation. However, it gives “xx\_DS2\_FATBANDS.nc” file which can be opened by abiopen.py. Which is good news.

However, is there any way to produce individual files with extension “xx\_1o\_DS2\_FATBANDS\_at0002\_xx\_is1\_lx\_m+x” just like PAW case? If not, could it be extracted the fatband quantities from the above .nc file?

Thanks!  
R

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**Author:** ![bguster](https://discourse.abinit.org/letter_avatar_proxy/v4/letter/b/ac8455/32.png) [@bguster](https://discourse.abinit.org/u/bguster)\
**Post date:** [May 30, 2023, 4:11pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325/3 "2023-05-30T16:11:20Z")

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Hi Rajesh,

There is a possibility with a bit of an effort to have the files in a text format as you have them in PAW.  
Since you are familiar with AbiPy, one can use the classes associated with the fatbands netCDF file:

[wal\_sbk](https://abinit.github.io/abipy/api/electrons_api.html?highlight=walm_sbk#abipy.electrons.fatbands.FatBandsFile.wal_sbk)

and

[walm\_sbk](https://abinit.github.io/abipy/api/electrons_api.html?highlight=walm_sbk#abipy.electrons.fatbands.FatBandsFile.walm_sbk)

The format of the dataframe is quite straight forward for L = [natom, mbesslang, nsppol, mband, nkpt] and for m = [natom, mbesslang\*\*2, nsppol, mband, nkpt] .

Following this you can write a python script that loops over number of atoms and which prints in your desired text format file by columns:  
[natom nkpt mband L = 0]  
[natom nkpt mband L = 1] for L decomposition  
and so on.  
The same for m decomposition:  
[natom nkpt mband L = # ; m = -L, m=-L+1 and so on]

I hope this idea will help you out in circumventing this format limitation.

Cheers,  
Bogdan

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**Author:** ![rajeshatpsi](https://discourse.abinit.org/letter_avatar_proxy/v4/letter/r/34f0e0/32.png) [@rajeshatpsi](https://discourse.abinit.org/u/rajeshatpsi)\
**Post date:** [May 31, 2023, 5:26pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325/4 "2023-05-31T17:26:06Z")

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Dear Bogdan,

Many thanks for the idea. Actually, honestly,I am not that much expert in coding. Therefore, I did dig around using your idea. I recaluclated the fatbands using prtdos==3 and prtdosm==1. Then I used abiopen to create the Jupiter notebook file where I was able to plot using “plot\_fatbands\_mview”.

Thanks again and regards,  
Rajesh

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**Author:** ![gingras.ol](https://discourse.abinit.org/user_avatar/discourse.abinit.org/gingras.ol/32/275_2.png) [@gingras.ol](https://discourse.abinit.org/u/gingras.ol)\
**Post date:** [May 31, 2023, 6:49pm UTC](https://discourse.abinit.org/t/fatbands-using-norm-conserving-pseudopotential/3325/5 "2023-05-31T18:49:57Z")

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