Re: [Pw_forum] tot_charge flag with DFT+U calculations

[J. Park]

Dear Mostafa,

Thank you very much for your kindly reply and providing me with useful
reference.

Regards.

J. Park
Hongik Univ., Korea

2015-08-03 2:50 GMT+02:00 Mostafa Youssef :

> Dear J. Park,
>
> In principle there is no problem at all and there have been publications
> addressing charged defects based on Q.E. calculations employing DFT+U.  See
> for example:
> http://pubs.acs.org/doi/abs/10.1021/jp1041316
>
> The only practical detail worth mentioning in my opinion is that if you
> use fixed occupations then you are forced to specify the total
> magnetization of the super cell instead relying on self-constant
> determination of the magnetic moment.  One way to go around this is to use
> small smearing and then self-consistent determination of the total magnetic
> moment is possible (of course starting from some initial guess).
>
> Mostafa Youssef
> MIT
>
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Re: [Pw_forum] tot_charge flag with DFT+U calculations

[Mostafa Youssef]

Dear J. Park,

In principle there is no problem at all and there have been publications 
addressing charged defects based on Q.E. calculations employing DFT+U.  See for 
example:
http://pubs.acs.org/doi/abs/10.1021/jp1041316

The only practical detail worth mentioning in my opinion is that if you use 
fixed occupations then you are forced to specify the total magnetization of the 
super cell instead relying on self-constant determination of the magnetic 
moment.  One way to go around this is to use small smearing and then 
self-consistent determination of the total magnetic moment is possible (of 
course starting from some initial guess).

Mostafa Youssef
MIT
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[Pw_forum] tot_charge flag with DFT+U calculations

[J. Park]

Hi, all:

I have one question on the flag "tot_charge" in DFT+U calculations.

I need to do a calculation for doped systems by using the "tot_charge" flag
and also need DFT+U correction.
However, I am wondering whether or not the control of total charge in
system via "tot_charge" flag is compatible with DFT+U formalism.

Is there no problem conceptually or practically when I use both the
tot_charge flag and DFT+U-related flags?

Regards.

J. Park
Hongik Univ., Korea
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