[Pw_forum] starting magnetization in DFT+U calculation

[Giuseppe Mattioli]

Dear K. Krishna

   +--------------------------------------------------------------------
   Variable:       starting_magnetization(i), i=1,ntyp

   Type:           REAL
   Description:    starting spin polarization on atomic type 'i' in a spin
                   polarized calculation. Values range between -1 (all spins
                   down for the valence electrons of atom type 'i') to 1
                   (all spins up). Breaks the symmetry and provides a starting
                   point for self-consistency. The default value is zero, BUT a
                   value MUST be specified for AT LEAST one atomic type in spin
                   polarized calculations, unless you constrain the magnetization
                   (see "tot_magnetization" and "constrained_magnetization").
                   Note that if you start from zero initial magnetization, you
                   will invariably end up in a nonmagnetic (zero magnetization)
                   state. If you want to start from an antiferromagnetic state,
                   you may need to define two different atomic species
                   corresponding to sublattices of the same atomic type.
                   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.
                   In the spin-orbit case starting with zero
                   starting_magnetization on all atoms imposes time reversal
                   symmetry. The magnetization is never calculated and
                   kept zero (the internal variable domag is .FALSE.).
   +--------------------------------------------------------------------

HTH
Giuseppe

On Monday, October 12, 2015 06:32:06 PM you wrote:
> what value can i give as starting magnetization for Fe2O3 in DFT+U
> calculations. can i give any random value?
> 
> 
> 
> 
> 
> Thanks and Regards,
> K.Krishna
> JRF, CSIR-SERC
> India

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
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   ResearcherID: F-6308-2012