Dear Users,
I am doing LDA+U calculation.
I have done the spin-polarization calculation, by using the command
runsp_lapw.
After that I have edited the file case.indm and case.inorb for the LDA+U
calculation.
And by using the runsp_lapw -orb,
I got the result fine.
But I have a doubt that, is
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: wien at zeus.theochem.tuwien.ac.at, wien-owner at zeus.theochem.tuwien.ac.at
From: Swetarekha Ram
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: 03/10/2013 06:30AM
Subject: [Wien] Reg:
If you want a non-magnetic solution with LDA+U you still need a spin-polarized
setup,
but then can use runsp_c_lapw -orb to constrain the spin to zero.
Am 10.03.2013 06:29, schrieb Swetarekha Ram:
> Dear Users,
>
> I am doing LDA+U calculation.
> I have done the spin-polarization calculat
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