Typical structural optimizations, based on the BFGS algorithm, converge to the default thresholds ( etot conv thr and forc conv thr ) in 15-25 BFGS steps (depending on the starting configuration). This may not happen when your system is characterized by ?floppy?low-energy modes, that make very difficult (and of little use anyway) to reach a well converged structure, no matter what.
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Berry phase polarization calcuation with WARNNING message
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anthony67
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Berry phase polarization calcuation with WARNNING message
Last edited by anthony67 on Mon Nov 26, 2012 3:23 pm, edited 1 time in total.
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support_vasp
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Re: Berry phase polarization calcuation with WARNNING message
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