mirror of https://gitlab.com/QEF/q-e.git
101 lines
3.6 KiB
Plaintext
101 lines
3.6 KiB
Plaintext
These examples cover most programs and features of the PW package.
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See comments in file "environment_variables" in the top QE directory
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for instructions on how to run these examples.
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-----------------------------------------------------------------------
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LIST AND CONTENT OF THE EXAMPLES
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For each example, more detailed information is provided by the README file
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contained in the corresponding directory.
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example01:
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This example shows how to use pw.x to calculate the total energy
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and the band structure of four simple systems: Si, Al, Cu, Ni.
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example02:
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This example shows how to use pw.x to compute the equilibrium
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geometry of a simple molecule, CO, and of an Al (001) slab.
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In the latter case the relaxation is performed in two ways:
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1) using the quasi-Newton BFGS algorithm
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2) using a damped dynamics algorithm.
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example03:
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This example shows how to use pw.x to perform molecular dynamics
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for 2- and 8-atom cells of Si starting with compressed bonds along
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(111).
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example04:
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This example shows how to calculate the polarization via Berry
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Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
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University).
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example05:
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This example shows how to calculate the total energy of an
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isolated atom in a supercell with fixed occupations.
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Two examples: LDA energy of Al and sigma-GGA energy of O.
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example06:
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This example shows how to use pw.x to calculate the total energy
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and the band structure of four simple systems in the non-collinear
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case: Fe, Cu, Ni, O.
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example07:
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This example shows how to use pw.x to calculate the total energy
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and the band structure of fcc-Pt with a fully relativistic US-PP
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which includes spin-orbit effects.
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example08:
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This example shows how to use pw.x to calculate the total energy of FeO
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using LDA+U approximation.
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example09:
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This example shows how to use pw.x to perform TPSS metaGGA calculations
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for C4H6
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example10:
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This example shows how to use pw.x to perform electronic structure
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calculations in the presence of a finite electric field described
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through the modern theory of the polarization. The example shows how to
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calculate the dielectric constant of Si and the effective charges of AlAs.
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example11:
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This example tests pw.x with PAW in the noncollinear, spin-orbit case.
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It calculates the band structure of ferromagnetic bcc-Fe.
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example12:
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This example tests pw.x for the noncollinear/spin-orbit case with
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DFT+U and Ultrasoft pseudopotentials.
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example13:
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This example shows how to use pw.x to calculate the total energy
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of LiCoO2 using DFT+U+V with ultrasoft pseudopotentials.
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Additional feature-specific examples:
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EXX_example:
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Use experimental implementation of Hybrid Functional to compute
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total energy of Silicon using different values for nq and for
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calculation of binding energy of o2,co,n2 from calculations in a
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12 au cubic box and gamma sampling.
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ESM_example:
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This example shows how to use the Effective Screening Medium Method (ESM)
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in pw.x to calculate the total energy, charge density, force, and
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potential of a polarized or charged medium. Calculations are for a water
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molecule and an Al(111) electrode.
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VCSexample:
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This example shows how to use pw.x to optimize crystal structures at two
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pressures for As.
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cluster_example:
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This example shows how to use pw.x to calculate propeties of
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isolated systems decoupling periodic images by using
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Martyna-Tuckerman approach with truncated coulomb interaction.
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vdwDF_example:
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This example shows how to use the vdw-DF functional in pw.x.
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