What is the correct way to compare the energy of a calculation with LSPIRAL=.TRUE. to one with LSPIRAL=.FALSE. and ferromagnetic order?
If I set the q-vector of the spiral to zero (QSPIRAL= 0.0 0.0 0.0) I expect to find the above energy difference to be zero in the case without spin-orbit coupling (SOC) and it should be half the anisotropy energy in the case with SOC. Even after making sure calculations have the same number of k-points, same NBANDS, ENINI and ENCUT, and thus the same number of plane waves, the energy differences are not correct. What are the correct settings to make sure these energy differences turn out correct?
Energy of spin spiral compared to ferromagnetic state
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Re: Energy of spin spiral compared to ferromagnetic state
Could you provide more data, i.e. input and output files as described in the guidelines?
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Re: Energy of spin spiral compared to ferromagnetic state
I attach files for two calculations without spin-orbit coupling, the q=0 spin spiral (LSPIRAL=.TRUE.) and the ferromagnetic calculation (LSPIRAL=.FALSE.).
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