mirror of https://gitlab.com/QEF/q-e.git
27 lines
1.2 KiB
Plaintext
27 lines
1.2 KiB
Plaintext
This example shows how to calculate the minimum energy path (MEP)
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by using the nudged elastic band (NEB) method in conjunction with
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the Effective Screening Medium Method (ESM) and constant bias potential
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(constant-mu) method.
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Before starting this example, see also examples for the ESM method in
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pw.x (PW/examples/ESM_example).
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The example calculation proceeds as follows:
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1) make an NEB calculation for H atom diffusion on Al(001) surface with
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ordinaly periodic boundary condition (no ESM),
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(input=Al001+H_pbc.in, output=Al001+H_pbc.out). This calculation
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shows the MEP of H atom (Bridge site -> top site -> bridge site).
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This is a reference calculation for the following ESM calculations.
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2) make an NEB calculation for H atom diffusion on Al(001) surface with
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ESM (bc3), (input=Al001+H_bc3.in, output=Al001+H_bc3.out).
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3) repeat #2 under a constant bias potential (constant-mu) condition.
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The target Fermi energy is set to that for the initial geometory
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of #2 system. This Fermi energy is the reference of the bias potential.
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4) repeat #3 but with a lower target Fermi energy (-0.5V)
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5) repeat #3 but with a higher target Fermi energy (+0.5V)
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