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
