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)
Sincerely Tayebeh Roohandeh modares university-IRAN
sco.in
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