[Pw_forum] questions about the results of projwfc.x

[Ariadna Blanca Romero]

I think there is an explanation about the use of these flags in the input_PW:
starting_magnetization is ignored if you are performing a
non-scf calculation, if you are restarting from a previous
run, or restarting from an interrupted run.
If you fix the magnetization with "tot_magnetization",
you should not specify starting_magnetization.

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932

I think also you should provide the full input file you are using. 

BR
––––––––––––––––––––––––––
Dr. Ariadna Blanca Romero
Research Associate 
Imperial College London
Thomas Young Centre-Chemestry

















On 21 May 2014, at 15:03, H*X <85904751 at qq.com> wrote:

> Sorry, I made a mistake when I wrote the mail.
> 
> The part system in scf.in is as following:
> &system
> ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979,
> nat=10, ntyp=4,
> nspin=2,
> ecutwfc=40, ecutrho=320,
> occupations='fixed',
> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,
> tot_magnetization=0
> 
> 
> should I change the starting_magnetization(1) and starting_magnetization(2) with different absolute value? And set tot_magnetization nonzero?
> 
> Best regards, 
> 
>                  Xin
> 
> 
> 
> ------------------ Original ------------------
> From:  "Paolo Giannozzi";<paolo.giannozzi at uniud.it>;
> Date:  Wed, May 21, 2014 09:38 PM
> To:  "PWSCF Forum"<pw_forum at pwscf.org>;
> Subject:  Re: [Pw_forum] questions about the results of projwfc.x
> 
> On Wed, 2014-05-21 at 20:09 +0800, H*X wrote:
> 
> > But I got confused that there is no shift of spin up and spin down,
> > since we know that Fe atom is a ferromagnetic one.
> 
> you know, the code doesn't. In magnetic sytems you have either
> to fix the magnetization, or to break symmetry.
> 
> P.
> 
> -- 
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222 
> 
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