Dear Parveen Rawal
AFAIK, an effective and correct way to deal with the crossing of
different spin surfaces in ground state calculations is to calculate
the whole path twice, using both spin states, in order to evaluate
where the crossing happens. I suppose you cannot constraint
magnetization for a single image, using tot_magnetization you can only
fix it along the path.
HTH
Giuseppe
Quoting PARVEEN N/A <parve...@cy.iitr.ac.in>:
Dear All,
I have a general question regarding NEB input. I want to study a system in
which there are two intermediate images with different magnetic sites. For
these sites, I wish to specify different starting magnetizations for
different NEB images. How can I mention different starting magnetizations
for different intermediate images in a single NEB input?
Parveen Rawal,
Research Scholar
IIT Roorkee
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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