How can i find the starting magnetization value for Fe2O3 in DFT+U calculations?
On Mon, Oct 12, 2015 at 6:51 PM, Giuseppe Mattioli < [email protected]> wrote: > [image: Boxbe] <https://www.boxbe.com/overview> Giuseppe Mattioli ( > [email protected]) is not on your Guest List > <https://www.boxbe.com/approved-list?tc_serial=22939723851&tc_rand=612597770&utm_source=stf&utm_medium=email&utm_campaign=ANNO_MWTP&utm_content=001&token=c4t9Upoxo1GyDeM2jDS9Jn%2FOiX%2FNLzD99TYEP9IaP4Kw9zhY6wvdkubBLD0FzJX5&key=wQgB2hz%2B1jCgmdW17dZtVLpbrycCxIua6kixjiPrZiY%3D> > | Approve sender > <https://www.boxbe.com/anno?tc_serial=22939723851&tc_rand=612597770&utm_source=stf&utm_medium=email&utm_campaign=ANNO_MWTP&utm_content=001&token=c4t9Upoxo1GyDeM2jDS9Jn%2FOiX%2FNLzD99TYEP9IaP4Kw9zhY6wvdkubBLD0FzJX5&key=wQgB2hz%2B1jCgmdW17dZtVLpbrycCxIua6kixjiPrZiY%3D> > | Approve domain > <https://www.boxbe.com/anno?tc_serial=22939723851&tc_rand=612597770&utm_source=stf&utm_medium=email&utm_campaign=ANNO_MWTP&utm_content=001&dom&token=c4t9Upoxo1GyDeM2jDS9Jn%2FOiX%2FNLzD99TYEP9IaP4Kw9zhY6wvdkubBLD0FzJX5&key=wQgB2hz%2B1jCgmdW17dZtVLpbrycCxIua6kixjiPrZiY%3D> > > > Dear K. Krishna > > +-------------------------------------------------------------------- > Variable: starting_magnetization(i), i=1,ntyp > > Type: REAL > Description: starting spin polarization on atomic type 'i' in a spin > polarized calculation. Values range between -1 (all > spins > down for the valence electrons of atom type 'i') to 1 > (all spins up). Breaks the symmetry and provides a > starting > point for self-consistency. The default value is zero, > BUT a > value MUST be specified for AT LEAST one atomic type in > spin > polarized calculations, unless you constrain the > magnetization > (see "tot_magnetization" and > "constrained_magnetization"). > Note that if you start from zero initial magnetization, > you > will invariably end up in a nonmagnetic (zero > magnetization) > state. If you want to start from an antiferromagnetic > state, > you may need to define two different atomic species > corresponding to sublattices of the same atomic type. > starting_magnetization is ignored if you are performing > a > non-scf calculation, if you are restarting from a > previous > run, or restarting from an interrupted run. > If you fix the magnetization with "tot_magnetization", > you should not specify starting_magnetization. > In the spin-orbit case starting with zero > starting_magnetization on all atoms imposes time > reversal > symmetry. The magnetization is never calculated and > kept zero (the internal variable domag is .FALSE.). > +-------------------------------------------------------------------- > > HTH > Giuseppe > > On Monday, October 12, 2015 06:32:06 PM you wrote: > > what value can i give as starting magnetization for Fe2O3 in DFT+U > > calculations. can i give any random value? > > > > > > > > > > > > Thanks and Regards, > > K.Krishna > > JRF, CSIR-SERC > > India > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. Les distinctions sociales > ne peuvent être fondèes que sur l'utilitè commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libertè, > la propriètè, la sùretè et la rèsistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > >
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