esta.vaspBag.inout.read_eigenval
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read_eigenval()
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read EIGENVAL file and find the band gap and other required items ...
format of eigenval file :
1 108 108 1 1¶
2 0.5831055E+02 0.1906800E-08 0.1906800E-08 0.2000000E-08 0.5000000E-15¶
3 1.000000000000000E-004¶
4 CAR¶
5 unknown system¶
6 648 13 388¶
7¶
8 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2777778E-01¶
1 -16.615104 1.000000
2 -16.236469 1.000000
3 -16.236325 1.000000
4 -16.236284 1.000000
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the numbers are 1) # of ions , # of ions, the number of loops after which the averaged pair correlation functions and the DOS are written, ISPIN 2) the volume of the cell (in Ã…^3) and the lattice parameters of the box (in m) 3) T 4) the string 'CAR' 5) the header 6) # of electrons, # of k-points, #of bands 7) the k-point and its weight
NOTE: what about magnetic systems or SOC calculations?