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Betreff: 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
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
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
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
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
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