CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
PWSCF<br />
Method:<br />
DFT<br />
DFT Functional:<br />
unknown<br />
Pseudopotential<br />
unknown<br />
Plane-wave cut<strong>of</strong>f (au)<br />
7.5<br />
Spin polarized:<br />
F<br />
Total energy (au per primitive cell)<br />
-62.76695352625196<br />
Kinetic energy (au per primitive cell)<br />
0.E+0<br />
Local potential energy (au per primitive cell)<br />
0.E+0<br />
Non local potential energy(au per primitive cell)<br />
0.E+0<br />
Electron electron energy (au per primitive cell)<br />
0.E+0<br />
Ion ion energy (au per primitive cell)<br />
-67.208144397949283<br />
Number <strong>of</strong> electrons per primitive cell<br />
64<br />
GEOMETRY<br />
--------<br />
Number <strong>of</strong> atoms per primitive cell<br />
16<br />
Atomic number and position <strong>of</strong> the atoms(au)<br />
14 -1.282415538750 -1.282415538750 -1.282415538750<br />
14 -1.282415538750 3.847246616250 3.847246616250<br />
:<br />
:<br />
14 11.541739848750 6.412077693750 6.412077693750<br />
14 11.541739848750 11.541739848750 11.541739848750<br />
Primitive lattice vectors (au)<br />
10.259324310000 10.259324310000 0.000000000000<br />
0.000000000000 10.259324310000 10.259324310000<br />
10.259324310000 0.000000000000 10.259324310000<br />
G VECTORS<br />
---------<br />
Number <strong>of</strong> G-vectors<br />
2085<br />
Gx Gy Gz (au)<br />
0.000000000000 0.000000000000 0.000000000000<br />
-0.306218280918 -0.306218280918 -0.306218280918<br />
-0.306218280918 -0.306218280918 0.306218280918<br />
:<br />
:<br />
2.143527966427 2.755964528263 1.531091404591<br />
1.531091404591 3.368401090099 0.918654842754<br />
Blip grid<br />
20 20 20<br />
WAVE FUNCTION<br />
-------------<br />
Number <strong>of</strong> k-points<br />
1<br />
k-point # ; # <strong>of</strong> bands (up spin/down spin) ; k-point coords (au)<br />
1 32 0 0.0000000000000000 0.0000000000000000 0.0000000000000000<br />
Band, spin, eigenvalue (au), localized<br />
1 1 -0.015443213499 F<br />
Blip coefficients<br />
83