Dear Davide
thank you for correcting the bug in the DOS.
I report you other two minor bugs in the DOS, that are not so important:
1) when you calculate the DOS with QP and RIM the Fermi energy is wrong,
but this it is not a big problem I shifted the DOS again in my plots
2) when you calculate the DOS in spin polarized system the normalization is different,
there is a factor 2 more, but also in this case I divided by 2 when I plot the DOS and I want to compare
with the non spin-polarized case
with best regards
Javad
Other two minor bugs in DOS
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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Other two minor bugs in DOS
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
- Davide Sangalli
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Re: Other two minor bugs in DOS
Dear Javad,
thanks again for the feedback.
Regarding the Fermi level, I had already noticed that. Yambo sometimes shifts it to zero, so also the DOS with QP corrections maybe shifted.
However being a total energy shift, it is meaningless ... so we will leave it as it is for the moment.
Instead I fixed the normalization factor for the DOS in between the two cases. The run with-out spin polarization was wrongly divided by two.
The output is without units, so it was not a real error, but at least now it is consistent in between the calculations with and without spin.
Please check it and let us know in case of problems.
D.
thanks again for the feedback.
Regarding the Fermi level, I had already noticed that. Yambo sometimes shifts it to zero, so also the DOS with QP corrections maybe shifted.
However being a total energy shift, it is meaningless ... so we will leave it as it is for the moment.
Instead I fixed the normalization factor for the DOS in between the two cases. The run with-out spin polarization was wrongly divided by two.
The output is without units, so it was not a real error, but at least now it is consistent in between the calculations with and without spin.
Please check it and let us know in case of problems.
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
-
- Posts: 44
- Joined: Fri Feb 28, 2014 10:23 pm
Re: Other two minor bugs in DOS
Thank you
Javad
Javad
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran