Respected Sir,

Greetings!!

Sir I am a beginner in SPR-KKR I want to calculate the Curie temperature. could you kindly help me in calculating Curie temperature from SPR-KKR? Kindly send me the case.inp file so that I can learn from it.

Your kind help will be appreciated.

Best Regards

Dear Mr. Rai

Creating files by hand can be very difficult, I suggest using the xband program.

However, here is the jxc input file

CONTROL DATASET = Fe0.7Co0.3Co0.3Fe0.7

ADSI = JXC

POTFIL = Fe0.7Co0.3Co0.3Fe0.7.pot_new_new

PRINT = 0

MODE SP-SREL //you can delete this line if you want full rel calculations

TAU BZINT= POINTS NKTAB= 250

ENERGY GRID={5} NE={30}

EMIN=-0.2 Ry

TASK JXC CLURAD=3.0

It is

you might want to vary the clurad parameter, you can read on it in the xband manual

Also. if you want calculate the curie temperature, you will need a spin dynamics code, Myself, I doing monte carlo simulations with the UppASD code

Have you done the SCF calculation correctly? First you have to do the SCF calculation properly then using converged potential you can do the JXC calculations. Can you please let me know about the error.

Well, yes. I even managed to calculate the JXC in the scalar releativistc mode, but no sucess in the full rell.

Dr. @Bartosz, Thank you for your comment.

I too have calculated the JXC from SPR-KKR but I want to calculate Curie temperature as it is related to JXC.