Open Shell Molecular Solid

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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vitoversace
Posts: 58
Joined: Thu Mar 13, 2014 3:43 pm

Open Shell Molecular Solid

Post by 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
Vito Versace
PhD student
University of York
vitoversace@yahoo.com

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Davide Sangalli
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Re: Open Shell Molecular Solid

Post by 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
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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