On 03/03/2014 12:39 PM, paresh rout wrote: > Dear all, > I am doing spin polarized calculations on a multiferroic > compound . In some cases I am doing constrained magnetic calculations > to get the Low-spin and High-spin state . For this I am using > constrained_magnetization='atomic' > starting_magnetization(1) = 5.0 > starting_magnetization(2) = -3.0 > starting_magnetization(3) = 0.0 > starting_magnetization(4) = 0.0 > lambda =0,5,10,20,25,........etc >
+-------------------------------------------------------------------- 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. +-------------------------------------------------------------------- kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/af19e86e/attachment.html