01 This example shows how to use pw.x to calculate the total energy and the band structure of four simple systems: Si, Al, Cu, Ni .
02 This example illustrates how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C in the diamond structure and for fcc-Ni.
03 This example illustrates how to use pw.x to compute the equilibrium geometry of a simple molecule, CO, and of an Al (001) slab.
04 This example illustrates how to use pw.x to perform molecular dynamics for an 8-atom cell of Si starting with compressed bonds along 111
05 This example illustrates how to use pw.x and postprocessing codes
– to make a contour plot in the [110] plane of the charge density for Si
– to plot the band structure of Si
06 This example illustrates how to calculate interatomic force constants (IFC) in real space for AlAs in zincblende structure.
07 This example illustrates how to calculate electron-phonon interaction coefficients, for a (444) Monkhorst-Pack (MP) grid of q-points, in fcc Al.
08 This example shows how to calculate the Density of States (DOS) and how to plot the Fermi Surface of Ni .
09 This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if the Gamma point (k=0) is used to sum over the Brillouin Zone.
10 This is an example in which the Born effective charge for Pb in perovskite PbTiO3 is calculated.
11 This example illustrates the use of the option occupations=’from_input’.
12 This example shows how to use the pwcond.x program to calculate the complex band structure of a system and its transmittance.
13 This example shows how to use pw.x to calculate the total energy and the band structure of four simple systems (Fe, Al, Cu, Ni, Fe) in the non collinear case.
14 This example shows the use of th D3 code to calculate the third-order expansion coefficients with respect to atomic displacement for Silicon.
15 Example for calculating the Raman tensor
16 This example shows how to obtain a simulated STM image of the AlAs(110) surface. The image is obtained by integrating the density of states from the bias potential to the fermi energy, as proposed by Tersoff and Hamann [PRB 31, 805 (1985)].
17 This example shows how to use both pw.x and cp.x to calculate the minimum energy path (MEP) of a simple activated reaction i.e. the collinear proton transfer reaction :
18 This example shows how to use cp.x to perform molecular dynamics simulation of SiO2.
19 This example shows how to use cp.x to perform molecular dynamics simulation of H2O.
20 This example shows how to use cp.x to perform molecular dynamics simulation of NH3.
21 This example shows how to use cp.x to perform molecular dynamics simulation of medium to large systems.
22 This example shows how to use pw.x to calculate the total energy and the band structure of fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects.
23 This example shows how to use cp.x to calculate Wannier functions and to perform dynamics with an external electric field.(contributed by Manu Sharma)
24 This example tests pw.x and ph.x in several cases that require the noncollinear or the spin-orbit part of the code together with the gga. ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga, and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic case with gga with or without spin-orbit.
25 A simplified rotational invariant LDA+U method is presently implemented in the pw.x code of the ESPRESSO package. The implemented functional is the one proposed, among others, by S.L.Dudarev et al. in PRB, 57, 1505 (1998).
27 This example shows how to use cp.x to perform TPSS metaGGA calculation for C4H6
28 This example shows how to run a meta-dynamics simulation using both pw.x and cp.x to explore different conformations of the Si6H6 molecule.
29 This example shows how to perform Born-Oppeheimer molecular dynamics using the conjugate-gradient minimization of the electronic states. It uses also the ensemble DFT for dealing with partial occupations of the electronic states.
30 This example shows how to perform calculations with cp.x for a system under the presence of an homogeneous static finite electric field.
31 This example shows how to perform electronic structure calculations using pw.x for a system undergoing the presence of a static homogeneous finite electric field. The method is explained in:
33 This example illustrates how to use pw.x and ph.x to calculate dynamic polarizability of methane molecules (experiment stage)
34 This example illustrates how to use vdw.x to calculate dynamic polarizability of methane molecules (experiment stage).
35 This example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code.