[Wien] Valence_Configuration_in_d-shell

Dear Prof.?Stefaan Cottenier, Thank you so much Professor for your response, I appreciate it a lot. I will do my FSM-calculation without changing in case.inst (with default spin-polarized case)??? Best regards. ? --- Mostefa DJERMOUNI Modeling a

[Wien] Valence_Configuration_in_d-shell

> How can I calculate the 3 configurations (LS, IS and HS) of d-shell of "Co" > in LaCoO3 with FSM, > > Please provide me the input configuration in case.inst. Run the fixed spin moment calculation with several steadily increasing values of the fixed moment, i.e. runfsm_lapw -m 0.00 runfsm_lap

[Wien] Valence_Configuration_in_d-shell

Dear Prof. Peter Blaha sir, My past question is: How can I calculate the 3 configurations (LS, IS and HS) of d-shell of "Co" in LaCoO3 with FSM, Please provide me the input configuration in case.inst. Best regards. ? --- Mostefa DJERMOUNI Mo

[Wien] Valence_Configuration_in_d-shell

I don't understand your question. You cannot do a calculation with one electron more or less on some atom. It will come out. This is what is called ab initio. Am 01.10.2012 18:03, schrieb mostefa djermouni: > > Dear Prof. Peter Blaha sir, > > > /I asked this quetion/ in past messages, but with no

[Wien] Valence_Configuration_in_d-shell

Dear Prof. Peter Blaha sir, I asked this quetion?in past messages, but with no?responses, so I' m hopping I?have?better luck with this message. I will do my calculation of LaCoO3 (Rhomb_Lattice) with Fixed Spin Moment (FSM) in Co+3 (6 electron in d-shell) or Co+2(7 electron in d-shell)? If

[Wien] Valence_Configuration_in_d-shell

Dear Prof. Peter Blaha sir, Thank you so much Professor for your response, I appreciate it a lot. I will do my calculation of LaCoO3 (Rhomb_Lattice) with Fixed Spin Moment (FSM) in Co+3 (6 electron in d-shell) or Co+2(7 electron in d-shell)? If your answer is Co+3, How can I do this with 1 el