[Pw_forum] questions about the results of projwfc.x

[H*X]

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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