Tutorial B-doped Diamond scf.out

[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]

Dear Aa410733031:

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

Sincerely,

H. Lee

[Aa410733031]

thanks i got it

[Aa410733031]

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

[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]

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]

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