Open Shell Molecular Solid

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

Moderators: Davide Sangalli, andrea marini, Conor Hogan, myrta gruning

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 ) ?

Vito Versace
PhD student
University of York
Posts: 58
Joined: Thu Mar 13, 2014 3:43 pm

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.

Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
User avatar
Davide Sangalli
Posts: 316
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy

Return to Spin-dependent and spinorial calculations

Who is online

Users browsing this forum: No registered users and 1 guest