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 > > >
