Re: [Wien] Spin-polarization VS no spin-polarization in GaN

Thank you for both your emails. Answering to the first one, yes, I forgot to write about the magnetic moments but they are zero in both calculations. Answering to the second one, the forces were a little bit different (less than 1.0 mRy in difference) but I wasn’t expecting such a big

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

What you did not show was that the minimization will give different forces too. The minimization will stop once the forces are for a couple of times below 2.0 mRy (case.inM) and the movement is small enough. Even very small differences between the sp and non-sp calculation will lead to a

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

08.04.2016 14:41, Marcelo Barbosa wrote: I did some calculations with GaN (struct file in attachment) to compare the difference in energy and electric field gradient between the use of spin-polarization or not. :ENE = -7995.60614872 (no spin-polarization) :ENE = -7995.60614871

[Wien] Spin-polarization VS no spin-polarization in GaN

Dear Sirs, I did some calculations with GaN (struct file in attachment) to compare the difference in energy and electric field gradient between the use of spin-polarization or not. The calculations were done using the commands init_lapw -b -ecut -8 -numk 480 -rkmax 7 (-sp) run(sp)_lapw -p -ec

Re: [Wien] need some information

Did you read a good textbook on the subject ? For example Electronic Structure: Basic Theory and Practical Methods by Richard M. Martin, published by Cambridge University Press, 2004 see also http://electronicstructure.org/ Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:

[Wien] need some information

Dear all Please could some one give me the answer for the below question. What are the relative advantages/disadvantages of FPLAPW method in comparison with pseudopotential method, LMTO method, KKR Green function method? Regards Sikander ___ Wien