mirror of https://gitlab.com/QEF/q-e.git
66 lines
2.3 KiB
Plaintext
66 lines
2.3 KiB
Plaintext
These examples cover most programs and features of the CP 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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example01:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of SiO2.
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example02:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of H2O.
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example03:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of NH3.
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example04:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of medium to large systems.
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This example consists in calculations with 32, 64, 128, 256 water
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molecules and takes a long time to execute. To run a calculation
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with up to N molecules, use:
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./run_example N
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Note that "./run_example" alone does nothing.
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example05:
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This example shows how to use cp.x to calculate Wannier functions
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and to perform dynamics with an external electric field.
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(contributed by Manu Sharma)
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example06:
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Additional example of calculation of Wannier functions with cp.x,
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using the Jacobi Rotation algorithm for localizing Wannier functions
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(contributed by IRRMA, Lausanne)
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example07:
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This example shows how to use cp.x to perform TPSS metaGGA calculations
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for C4H6
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example08:
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This example shows how to perform Born-Oppenheimer molecular dynamics
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with conjugate gradient algorithm for the electronic states and
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ensemble-DFT for treating metallic systems.
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It is a simple Si dimer.
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example09:
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This example shows how to use cp.x to perform molecular dynamics
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in the presence of an electric field described through the
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modern theory of the polarization. The example shows how to
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calculate high-frequency and static dielectric constants and
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Born effective charges.
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Additional feature-specific examples:
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autopilot-example:
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This example (a water molecule) shows how to use cp.x to perform
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molecular dynamics with variable parameters using AUTOPILOT.
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Restart_example:
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This example shows how to use cp.x together with pw.x
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to perform an electronic minimization at Gamma for SiO2.
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