Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Fecher, Gerhard
you find the charges and magnetic moments inside the spheres as well as the interstitial in the file case.scfm (indeed also in case.scf) Your remark " As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons." might not be the truth, in case of Mn you

Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Stefaan Cottenier
The number of majority and minority spins per orbital (within the muffin tin sphere of the atom only!) is given in a series of numbers in the :QTLxxx line, where the :PCSxxx line above it tells you what every number means. For instance: :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,

[Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Peram sreenivasa reddy
Dear Wien2K, I am working on magnetic metallic systems which are having Mn atoms, which are responsible for magnetic nature in these systems. As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons. Here i just want to know the number of electrons in