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afonari / emc

Effective Mass Calculator for Semiconductors
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different reciprocal lattice vectors between vasp and emc 1.5f #3

Open yuzgsg opened 8 years ago

yuzgsg commented 8 years ago

Hi, I found that reciprocal lattice vectors generated from emc1.5f are different from VASP using the same direct lattice vectors. Such as: from VASP: direct lattice vectors reciprocal lattice vectors 5.088985122 0.014419286 0.000000000 0.196504412 -0.000556782 0.000000000 0.014419286 5.088985122 0.000000000 -0.000556782 0.196504412 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000

From emc 1.5f direct lattice vectors reciprocal lattice vectors 5.088985 0.014419 0.000000 1.234674 -0.003498 0.000000 0.014419 5.088985 0.000000 -0.003498 1.234674 0.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.314159

I calculated results are: Principle effective masses and directions: Effective mass: -11.594 Cartesian coordinate: -0.970448 0.006327 -0.241227 Direct lattice vectors: 1.000 -0.009 0.063

      Effective mass:     0.134
Cartesian coordinate:  0.006037  0.999980  0.001941

Direct lattice vectors: 0.003 1.000 0.000

      Effective mass:     0.049
Cartesian coordinate: -0.241234 -0.000427  0.970467

Direct lattice vectors: -0.977 0.001 1.000

Please advice. Many thanks