[Pw_forum] spin polarization

Tayebeh Roohande t.roohande at gmail.com
Thu Jun 11 18:17:23 CEST 2015

Dear Quantum-ESPRESSO users and developers,

I want to optimize lattice parameter of my structure(SrCoO3). I calculated
(relaxation)  . The lattice parameter was varied in steps of 0.005 angstrom
.For magnetization of cobalt  ,I used "start magnetization"  for Co  . but
in others papers lattice parameter of SrCO3 is reported by  Co ion
multiplicity(spin state of cobalt)!! for example for Co ion multiplicity 4
,lattice parameter is 3.90 and for Co ion multiplicity 6, lattice parameter
is 3.954!!
How Co ion multiplicity in input of  relax calculation(PW.X) is effected?
here i attached input file of relax(for optimization of  lattice parameter)

Tayebeh Roohandeh
modares university-IRAN
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