Information in GW's OUTCAR output

Queries about input and output files, running specific calculations, etc.


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yuanchang_li
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Information in GW's OUTCAR output

#1 Post by yuanchang_li » Sun Aug 25, 2024 5:58 pm

Dear friends:
Hello, I would like to know the specific meaning of some information in the OUTCAR after GW calculation is completed. for instance:
INVERSE MACROSCOPIC DIELECTRIC TENSOR (test charge-test charge, local field effects in DFT)
-------------------------------------
w= 0.000 0.000
17.1093 -22.0605 -0.0002 -35.2572 -0.0000 -0.0000
-0.0002 35.2572 73.2473 -10.3683 -0.0000 0.0000
-0.0000 0.0000 -0.0000 -0.0000 1.4516 0.0014
0.000 30.603 -10.809 dielectric constant
For example, in the above information, do they represent the real and imaginary parts of the dielectric tensor when w=0?
Does the line '0.000 30.603-10.809 dielectric constant' represent the dielectric constant at frequency 0, which is 30.603-10.809i? Is it understood that this dielectric constant is an imaginary number?
Best Wishes!
Quxiao


ferenc_karsai
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Re: Information in GW's OUTCAR output

#2 Post by ferenc_karsai » Mon Aug 26, 2024 10:29 am

Your assumptions are correct.
w is the frequency (as a complex number but for most applications the complex part is zero).
The tensor components are always for the corresponding frequency given before.
It shows for each entry of the tensor first the real and then the imaginary part:
xx-real xx-imag xy-real xy-imag xz-real xz-imag
yx-real yx-imag yy-real yy-imag yz-real yz-imag
zx-real zx-imag zy-real zy-imag zz-real zz-imag

The last line including "dielectric constant" shows the real frequency, second the real part of the average of the trace of the dielectric matrix (xx-real + yy-real + zz-real)/3 and the last the imaginary part of the average of the trace of the dielectric matrix (xx-imag + yy-imag + zz-imag)/3.


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