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I want to calculate the optical properties using Yambo. I used Quantum ESPRESSO 7.0 with Yambo 5.1.0, but I'm facing an issue. When I generate the dielectric function (o.eps_q1_ip) for example the o.eps_q1_ip is repeated so many times as in the code block bellow, I think that's because I didn't use the variable wf_collect=.true. but it's no longer implemented in Quantum ESPRESSO.

total 40364
-rwxrwxrwx 1 camila camila 1378528 April  10 11:46 charge-density.dat
-rwxrwxrwx 1 camila camila  241635 April  10 11:46 Cu_ONCV_PBE-1.0.UPF
-rwxrwxrwx 1 camila camila   64207 April  10 11:46 data-file-schema.xml
-rwxrwxrwx 1 camila camila  207529 April  10 11:46 I_ONCV_PBE-1.0.UPF
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q10_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q11_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q12_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q13_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q14_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q15_ip
-rwxrwxrwx 1 camila camila    8896 April  10 23:09 o.eel_q16_ip
-rwxrwxrwx 1 camila camila    9021 April  10 23:09 o.eel_q1_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q2_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q3_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q4_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q5_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q6_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q7_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q8_ip
-rwxrwxrwx 1 camila camila    8895 April  10 23:09 o.eel_q9_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q10_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q11_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q12_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q13_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q14_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q15_ip
-rwxrwxrwx 1 camila camila    8902 April  10 23:09 o.eps_q16_ip
-rwxrwxrwx 1 camila camila    9027 April  10 23:09 o.eps_q1_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q2_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q3_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q4_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q5_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q6_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q7_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q8_ip
-rwxrwxrwx 1 camila camila    8901 April  10 23:09 o.eps_q9_ip
-rwxrwxrwx 1 camila camila   20439 April  10 23:09 r_optics_dipoles_chi
-rwxrwxrwx 1 camila camila   25410 April  10 23:06 r_setup
drwxrwxrwx 1 camila camila    8192 April  10 23:07 SAVE
-rwxrwxrwx 1 camila camila 2437340 April  10 11:46 wfc10.dat
-rwxrwxrwx 1 camila camila 2432588 April  10 11:46 wfc11.dat
-rwxrwxrwx 1 camila camila 2429816 April  10 11:46 wfc12.dat
-rwxrwxrwx 1 camila camila 2427836 April  10 11:46 wfc13.dat
-rwxrwxrwx 1 camila camila 2432192 April  10 11:46 wfc14.dat
-rwxrwxrwx 1 camila camila 2434964 April  10 11:46 wfc15.dat
-rwxrwxrwx 1 camila camila 2427836 April  10 11:46 wfc16.dat
-rwxrwxrwx 1 camila camila 2448824 April  10 11:46 wfc1.dat
-rwxrwxrwx 1 camila camila 2427440 April  10 11:46 wfc2.dat
-rwxrwxrwx 1 camila camila 2429816 April  10 11:46 wfc3.dat
-rwxrwxrwx 1 camila camila 2441300 April  10 11:46 wfc4.dat
-rwxrwxrwx 1 camila camila 2429420 April  10 11:46 wfc5.dat
-rwxrwxrwx 1 camila camila 2437736 April  10 11:46 wfc6.dat
-rwxrwxrwx 1 camila camila 2442884 April  10 11:46 wfc7.dat
-rwxrwxrwx 1 camila camila 2435360 April  10 11:46 wfc8.dat
-rwxrwxrwx 1 camila camila 2430608 April  10 11:46 wfc9.dat
-rwxrwxrwx 1 camila camila    1722 April  10 23:06 yambo.in

How can I plot the dielectric function real part for example in this case, please?

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  • 1
    $\begingroup$ +1 But for these reasons, instead of a screenshot are you able to use the command ls -l to list those files in a terminal, and then copy-and-paste the output into a code block? $\endgroup$ Apr 11, 2023 at 1:12
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    $\begingroup$ @Camilla could you share your workflow such as input files for scf, nscf, and epsilon calculation? In my case I also didn't use wf_collect=.true. but I didn't get that many output files! So I suspect probably the reason is something different. $\endgroup$ Apr 11, 2023 at 1:21
  • $\begingroup$ @AbdulMuhaymin I didn't use epsilon from Quantum ESPRESSO I used Yambo code to get that. First I did scf calculation using quantum ESPRESSO then I used Yambo to get the optical properties $\endgroup$
    – Camilla
    Apr 11, 2023 at 9:31
  • $\begingroup$ I see. In that case, I cannot help as I am not familiar with Yambo. On a related note, one can calculate optical properties such as dielectric function, jdos, raman etc. using QE only. $\endgroup$ Apr 11, 2023 at 10:05
  • $\begingroup$ @AbdulMuhaymin in k-points do you use always gamma? Have tried to use automatic k-points? $\endgroup$
    – Camilla
    Apr 11, 2023 at 10:52

1 Answer 1

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After I repeated the calculation so many times I figured out that the problem arise if you use k-points {automatic}. When k-points {gamma} is used the problem is fixed and just 1 o.eps_q1_ip is generated (same thing for the other outputs)

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  • $\begingroup$ I don't think this is necessary to do a gamma point-only calculation. For example, see these scf and nscf input files using automatic k-points and their output. Could you share your workflow on how you obtained the dielectric function using Yambo so that I can reproduce it? $\endgroup$ Apr 11, 2023 at 21:21
  • $\begingroup$ @AbdulMuhaymin But in my case I didnt use nosym=.true. and noinv=.true. like you mentionned in the comment above. For the input file I used the same one that I shared before in the chat room $\endgroup$
    – Camilla
    Apr 12, 2023 at 12:06

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