DOS+PDOS

Run-time issues concerning Yambo that are not covered in the above forums.

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lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

DOS+PDOS

Post by lamia » Sat Oct 03, 2020 10:13 pm

Dear Yambo Developers,

How to get DOS and partial density of states after doing GW calculations?

Best,
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: DOS+PDOS

Post by Daniele Varsano » Sun Oct 04, 2020 9:58 am

Dear Taouil,
you can use ypp to generate the DOS (and print pdos).
ypp -s s -V qp
The QP corrections are taken into account by using the GfnQPdb or GfnQP_E keywords if you want to use QP database or scissor operator respectively.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

Re: DOS+PDOS

Post by lamia » Fri Feb 17, 2023 1:18 am

Dear Daniele,

In order to calculate DOS and PDOS I've used the following steps:
1-scf/nscf/projwfc
2-GW
After that, I've used this command line ypp -s s -V all and obtained the following input file:

ElecTemp= 0.02585 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
electrons # [R] Electrons (and holes)
dos # [R] DOS
GfnQPdb= "E < ./SAVE/ndb.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)
% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (valence)
GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
% DOSERange
1.000000 |-1.000000 | eV # Energy range
%
DOSESteps= 500 # Energy steps
DOS_broad= 0.10000 eV # Broadening of the DOS
% DOS_bands
1 | 100 | # DOS bands
%
#DOSUsesOcc # Weight the DOS with the occupation factors
INTERP_mode= "NN" # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
% INTERP_Grid
-1 |-1 |-1 | # Interpolation BZ Grid
%
INTERP_Shell_Fac= 20.00000 # The bigger it is a higher number of shells is used
Proj_DOS # Print the projected DOS
% PDOS_atoms
-1 |-1 | # Select atom number range
%
% PDOS_kinds
-1 |-1 | # Select atom kind range
%
% PDOS_wfcs
-1 |-1 | # Select projector range
%
% PDOS_l
-1 |-1 | # Select angular momentum l range
%
% PDOS_j
-1.000000 |-1.000000 | # Select angular momentum j range
%
% PDOS_m
-10 |-10 | # Select angular momentum m range
%


Which parameters should I modify to get dos and pdos?
If I want to project the DOS for each atom( s;p orbitals) , how would I do that?

Best,
Lamia
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: DOS+PDOS

Post by Daniele Varsano » Sun Feb 19, 2023 4:27 pm

Dear Lamia,

it seems you are using an old version of Yambo. In your input file, I can't see the keyword:
PROJECT_mode

so please check your version.


PDOS_atoms project onto a specific atom, the number of the atom (and kinds) is listed in the setup report.
PDOS_kinds is the atom kind, i.e. summed on all the atom of a kind,
PDOS_l projects on the angular momentum.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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