Open Shell Molecular Solid

Questions and doubts about the spin-dependent version of Yambo.

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Open Shell Molecular Solid

Postby vitoversace » Wed Jun 18, 2014 9:29 am

Dear Davide,

For spin polarized calculation in Quantum Espresso, QE and later Yambo need a value for starting_magnetization.

My question is how to determine this value for an open shell molecular solid ?
Will starting_magnetization then be the sum of the net magnetization of each molecular species in the unit cell (or to say it differently starting_magnetization = net magnetization of the unit cell ) ?

Bests
Vito
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Re: Open Shell Molecular Solid

Postby Davide Sangalli » Wed Jun 18, 2014 9:41 am

Dear Vito,
it is an initial guess for the magnetization. PWscf should be able to find the correct one starting from that.
However there could be restrictions due to the symmetries imposed by the initial magnetization.

For more details you should aks on the QE forum. This is not a question directly related to the Yambo code.

Best,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
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