[Pw_forum] Reg: starting_magnetization

Peram sreenivasa reddy peramsreenivas at gmail.com
Sat Jun 22 07:47:23 CEST 2013


Dear Forum,
                  I have a doubt regarding the 'starting_magnetization'. I
have X2YZ type magnetic system . My script is shown below..

*&system
ibrav = 2,
celldm(1) = 12.925725762,
nat = 4,
ntyp = 3,
occupations = 'smearing',
nspin = 2,
starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
smearing = 'methfessel-paxton',
ecutwfc = 45,
degauss = 0.02,
ecutrho =450.0,
la2F = .true.,  *

I have three different type of atoms. For each atom am i have to give the
'starting_magnetization' option like as shown below....

*starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
starting_magnetization(3)=0.7,*

Please suggest me...

Thank you in advance...
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