ISYM=0 or 2 for high symmetric systems

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lgxyz
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ISYM=0 or 2 for high symmetric systems

Post by lgxyz »

hi,
I calculated a system whose energy using ISYM=2 is lower than that of ISYM=0. When doing cineb calculations, which value of ISYM should I chose?
Prof. graeme suggested ISYM=0 is preferred for cineb calculations. But the endpoints is more stable using ISYM=2 that ISYM=0. Any suggestions? Thanks very much!
graeme
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Re: ISYM=0 or 2 for high symmetric systems

Post by graeme »

Use ISYM=0 for the entire band; avoid comparing the energy of calculations with symmetry and without symmetry.
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