Dear Paolo,Cyrille and Mighfar, It seems you guys are the most active ones in non-collinear field among forum users. I have posted these questions about two weeks ago and I did not get any response, can you please take a look at them and tell me your ideas about possible answers?
Thanks, Sahar On Fri, 4 Mar 2011, Sahar Mirshamsi wrote: > On Thu, 3 Mar 2011, Sahar Mirshamsi wrote: > > any idea about answers of these questions? > > Sahar > > > > Hi all, > > I have some questions regarding non-collinear calculation and using > > penalty function in pwscf. > > 1) In constaint_magnetization ='atomic', is starting magnetization as the > > target magnetization? I have read this post > > http://www.democritos.it/pipermail/pw_forum/2009-December/015342.html > > and also in input.f90 I found > > mcons(1,nt) = starting_magnetization(nt) * SIN( theta ) * COS( > > phi ) > > mcons(2,nt) = starting_magnetization(nt) * SIN( theta ) * SIN( > > phi ) > > mcons(3,nt) = starting_magnetization(nt) * COS( theta ) > > So it means both magnitude and direction of atomic magnetizations are > > constrained, is this correct? > > 2) If above statement is correct, then the same problem as posted in above > > link will still exist, since starting_magnetization=m/n, then for > > constraining the magnitude of magnetization to desired value, we should > > multiply the magnitude of magnetization by charge and then replace it as > > starting_magnitization, is this correct? > > 3) What is the relation between charge and magnetization printed in scf > > calculation with those which we can get with using projwf.x, I expect they > > should get almost same numbers but in scf output for carbons in Graphene > > nanoribbon I get charge=0.6 and magnetization=0.1 while in projwf.x output > > I get charge=4 and polarization=0.2-0.3 which the latest one makes more > > sense. > > 4) Also, in some cases of non-collinear calculation with using penalty > > function, when I track "estimated scf accuracy" it is decreasing till > > reaching the threshold and stopping the job while "total energy" is > > oscillating in some range instead of converging to a number , any idea > > what's the problem? > > 5) The total energy printed in scf calculation does not include constraint > > energy, right? It's just energy of the structure with the constraint > > configuration of magnetizations, right? > > I appreciate any help in finding the answers of these questions. > > > > Sahar Mishamsi > > Quantum Theory Project and Physics Department, > > University of Florida > > > > > > > >
