Si diamond BASIC INFO ---------- Generated by: CASTEP Method: DFT DFT Functional LDA Pseudopotential LDA Trouiller-Martin (1551 coeff) Plane-wave cutoff (au) 7.5 Spin polarized: F Total energy (au per primitive cell) -7.84635517057440 Kinetic energy (au per primitive cell) 3.24780615624099 Local potential energy (au per primitive cell) -1.03508540683458 Nonlocal potential energy (au per primitive cell) 0.144898714904598 Electron-electron energy (au per primitive cell) -1.80295658630558 Ion-ion energy (au per primitive cell) -8.40101804857984 Number of electrons per primitive cell 8 GEOMETRY -------- Number of atoms per primitive cell 2 Atomic numbers and positions of atoms (au) 14 1.2824155389173550 1.2824155389173550 1.2824155389173550 14 -1.2824155389173550 -1.2824155389173550 -1.2824155389173550 Primitive lattice vectors (au) 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 G VECTORS --------- Number of G-vectors 341 Gx Gy Gz (au) 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.44974624702536 2.44974624702536 2.44974624702536 WAVE FUNCTION ------------- Number of k-points 8 k-point # ; # of bands (up spin/down spin) ; k-point coords (au) 1 4 0 0.0 0.0 0.0 Band, spin, eigenvalue (au) 1 1 -2.432668987064920E-002 Eigenvector coefficients -0.953978956601082 OR (1.123456789, 9.876543210) if complex 0.000000000000000E+000 Band, spin, eigenvalue (au) 2 1 0.417639684278199 Eigenvector coefficients -1.576227515378431E-012 0.000000000000000E+000 Band, spin, eigenvalue (au) 3 1 0.417639711691157 Eigenvector coefficients 6.348405363267598E-008 0.000000000000000E+000 Band, spin, eigenvalue (au) 4 1 0.417639745897256 Eigenvector coefficients -2.030042411030856E-009 0.000000000000000E+000 k-point # ; # of bands (up spin/down spin) ; k-point coords (au) 2 4 0 -0.3062182808781698 -0.3062182808781698 0.3062182808781698 Band, spin, eigenvalue (au) 1 1 6.261478573034787E-002 Eigenvector coefficients 0.683590846620266 0.000000000000000E+000 Band, spin, eigenvalue (au) 2 1 0.156856931414136 etc. for all 8 k points with 4 bands per k point in this case. OTHER STUFF ----------- * Anything you like can be written here - intended for copy of input/output files from the PW DFT program.