Tutorial B-doped Diamond scf.out

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Aa410733031
Posts: 10
Joined: Wed Aug 24, 2022 11:52 pm
Affiliation: NYCU

Tutorial B-doped Diamond scf.out

Post by Aa410733031 »

Hi dear administrators and experts:
i have a problem in the calculations of scf.in.when i calculation scf.out it always show me
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL i whant to ask how can i solve this problem

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Tutorial B-doped Diamond scf.out

Post by hlee »

Dear Aa410733031:

Generally speaking, you can ignore it; it is harmless.

Sincerely,

H. Lee

Aa410733031
Posts: 10
Joined: Wed Aug 24, 2022 11:52 pm
Affiliation: NYCU

Re: Tutorial B-doped Diamond scf.out

Post by Aa410733031 »

thanks i got it

Aa410733031
Posts: 10
Joined: Wed Aug 24, 2022 11:52 pm
Affiliation: NYCU

Re: Tutorial B-doped Diamond scf.out

Post by Aa410733031 »

Dear H. Lee:
i want to ask when i run
../../../../bin/pw.x < scf.in > scf.out what data should i get

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Tutorial B-doped Diamond scf.out

Post by hlee »

Dear Aa410733031:

In general, after scf calculations, you have charge density, wave functions, and the collection of some outputs in XML format in the prefix.save directory.

Sincerely,

H. Lee

Aa410733031
Posts: 10
Joined: Wed Aug 24, 2022 11:52 pm
Affiliation: NYCU

Re: Tutorial B-doped Diamond scf.out

Post by Aa410733031 »

Hi dear administrators and experts:
i have a problem in the calculations of epw.in when i calculation epw.out it always show me
Error in routine readdvscf (80):
error opening ../phonons/save/diam.dvscf_q1
i whant to ask how can i solve this problem

smitha20
Posts: 3
Joined: Tue Oct 18, 2022 6:37 am
Affiliation: University of Alabama at Birmingham

Re: Tutorial B-doped Diamond scf.out

Post by smitha20 »

It sounds to me like ../phonons/save does not exist, in which case you need to run the pp.py script included with EPW in the phonons directory (found at ~/qe-7.1/EPW/pp.py, also found in the EPW/examples/diamond/phonons folder). This organizes all the files from _ph0 into the save folder which EPW reads. Are you following this tutorial along with the code https://docs.epw-code.org/doc/B-doped-diamond.html ? This goes through all the steps you need to complete before running epw.x

Best,

Adam

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