[Pw_forum] Phonons with constrained Magnetisation & espresso-4.3

Bipul Rakshit bipulrr at gmail.com
Fri May 20 07:00:45 CEST 2011

Dear PWSCF users,
Recently i am doing phonon calculation in LaMnO3 using constrained
magnetisation. The earlier versions 4.1.1 gives an error message that
"phonons with constrained magnetisation is not yet implimented". But
there is no such error message in espresso-4.3.

So just want to know the success of calculating the LO-TO splitting
correctly with constrained magnetisation using espresso-4.3, with
these type of perovskites compounds.

A part of my input is as follows

                   ibrav = 8,
               celldm(1) =  10.9920312470,
               celldm(2) =   1.3605399684,
               celldm(3) =   0.996021,
                     nat = 20,
                    ntyp = 4 ,
                 ecutwfc = 30,
                 ecutrho = 310,
                 nspin   =2,
    starting_magnetization(1)=0.0,    starting_magnetization(2)=1.0,
    starting_magnetization(3)=-1.0,   starting_magnetization(4)=0.0,

Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098

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