I'd like to use LSORBIT in VASP.
The manual indicates that I can assign the values of five relevant paramters, SAXIS, MAGMOM, LMAXMIX, NBANDS, and GGA_COMPAT for it.
My questions are as follows.
1. Are the manual assignment of the above five parameters essential for proper running of LSORBIT in VASP?
Otherwise, are they only for "initial estimation" for fast convergence of the calculation?
That is, may I only use LSORIBT =.TRUE. in INCAR for geometric optization and DOS of certain system without assignment of other parameters?
2. With what method can obtain information on "SAXIS and MAGMOM" (e.g., for SnSe)?
If I use SAXIS 0 0 1, what values of MAGMOM should I use for SnSe material (cmcm phase at 800 K)?
Thank you for your answers in advance.
Best regards,
luke
the use of LSORBIT
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luke419
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Re: the use of LSORBIT
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