Why so many files are generated when calculating optical properties?

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

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Peace
Posts: 21
Joined: Wed Jan 18, 2023 9:39 am

Why so many files are generated when calculating optical properties?

Post by Peace » Wed May 03, 2023 10:48 am

I calculated the optical properties using the following commands (inside the save folder that contains data-file-schema.xml):

Code: Select all

$ .../.../...p2y' 
../.../...yambo'
../.../...yambo ' -o c
../.../...yambo'
but when I check the results so many o.eels_q_ip and o.eps_q_ip files are generated like bellow:

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$ ls
charge-density.dat    o.eel_q5_ip   o.eps_q4_ip              wfc15.dat
S_ONCV_PBE-1.0.UPF   o.eel_q6_ip   o.eps_q5_ip              wfc16.dat
data-file-schema.xml  o.eel_q7_ip   o.eps_q6_ip              wfc1.dat
P_ONCV_PBE-1.0.UPF    o.eel_q8_ip   o.eps_q7_ip              wfc2.dat
o.eel_q10_ip          o.eel_q9_ip   o.eps_q8_ip              wfc3.dat
o.eel_q11_ip          o.eps_q10_ip  o.eps_q9_ip              wfc4.dat
o.eel_q12_ip          o.eps_q11_ip  r_optics_dipoles_chi     wfc5.dat
o.eel_q13_ip          o.eps_q12_ip  r_optics_dipoles_chi_01  wfc6.dat
o.eel_q14_ip          o.eps_q13_ip  r_setup                  wfc7.dat
o.eel_q15_ip          o.eps_q14_ip  SAVE                     wfc8.dat
o.eel_q16_ip          o.eps_q15_ip  wfc10.dat                wfc9.dat
o.eel_q1_ip           o.eps_q16_ip  wfc11.dat                yambo.in
o.eel_q2_ip           o.eps_q1_ip   wfc12.dat
o.eel_q3_ip           o.eps_q2_ip   wfc13.dat
o.eel_q4_ip           o.eps_q3_ip   wfc14.dat
Where is this problem coming from please? and how can I fix it?
PS: I didn't use wf_collect=.true. in scf input file because this variable is no more implemented in Quantum ESPRESSO, also I'm working with hybrid functionals
Salma NAIMI
PhD student
Mohamed 5 university-Rabat

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Daniele Varsano
Posts: 3768
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Why so many files are generated when calculating optical properties?

Post by Daniele Varsano » Wed May 03, 2023 12:19 pm

Dear Salma,
this is because you have asked to calculate the dielectric function for all the qvectors of your grid.
If you are interested in optics only (q-->0) you need to set in your input file:

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% QpntsRXd
 1 | 1|                       # [Xd] Transferred momenta
%
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/

Peace
Posts: 21
Joined: Wed Jan 18, 2023 9:39 am

Re: Why so many files are generated when calculating optical properties?

Post by Peace » Thu May 04, 2023 9:43 am

Dear Daniele,
Your answer solved my problem thank you.
Salma NAIMI
PhD student
Mohamed 5 university-Rabat

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