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8Â¥: Originally posted by dxcharlary at 2017-02-08 14:21:06
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    TITEL  = PAW_PBE Mg 13Apr2007
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   26.982593; ZVAL   =    2.000    mass and valenz
   RCORE  =    2.000    outmost cutoff radius
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MASS
This tag is not necessary to use usually, because atomic masses are automatically set from the chemical symbols.

Atomic masses of a primitive cell are overwritten by the values specified. The order of atoms in the primitive cell that is defined by PRIMITIVE_AXIS tag can be shown using -v option. It must be noted that this tag does not affect to the symmetry search.

For example, when there are six atoms in a primitive cell, MASS is set as follows

MASS =   28.085 28.085 16.000 16.000 16.000 16.000

phonopyµÄmanualÀïÃæÐ´µÄºÜÇå³þ°¡
https://atztogo.github.io/phonopy/setting-tags.html#pm
4Â¥2017-02-08 11:08:28
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