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castep scf参数设置

Setting up SCF parameters

SCF settings determine the algorithm that CASTEP uses to find the ground state of the electronic subsystem, as well as the accuracy required. Most of these settings do not need to be changed by the user. For example, the SCF tolerance is controlled by the global Quality option on the Setup tab. It can also be modified using the SCF tolerance option on the Electronic tab, however this is not recommended. Similarly, the maximum number of SCF cycles, which can be adjusted using Max. SCF cycles option on the SCF tab on the Electronic Options dialog, need not be changed under normal circumstances. The Max. SCF cycles setting determines how many SCF steps are taken by CASTEP before it moves atoms according to the task being performed (i.e. Geometry Optimization or Dynamics ).

Note. The CASTEP server automatically increases the number specified in the interface by a factor of three for metallic systems.

Electronic minimization algorithm

The algorithm that is used to solve the DFT equations is specified by the Electronic minimizer option on the SCF tab on the Electronic Options dialog. Density mixing is the recommended choice, in terms of both robustness and efficiency. We found it to be 2-4 times faster for insulators than the conjugate-gradient based All Bands/EDFT scheme. The Density mixing scheme is especially good for metallic systems, where speedups for metal surfaces compared to conjugate gradient schemes are in the region of 10-20. The only case where density mixing may not improve performance is for molecule in a box calculations.

The default density mixing settings use Pulay mixing and conjugate-gradient minimization of each electronic state. You should only attempt to change these parameters if SCF convergence is very poor. Sometimes it helps to reduce the length of the DIIS history from the default value of 20 to a smaller value (5-7). It might also be helpful to decrease the mixing amplitude from the default value of 0.5 to 0.1-0.2.

Variable electronic states occupancies

By default CASTEP uses variable electronic occupancies, thus effectively treating all systems as metallic. This is recommended, as it speeds up density mixing optimization, even for systems with large band gaps. The number of empty bands should be sufficiently large to cater for nearly degenerate bands close to the Fermi level. This is relevant for transition or rare earth metal compounds, where narrow d or f bands can be pinned at the Fermi level. If the number of bands used for such a system is insufficient, the SCF convergence will be very slow and probably oscillatory. Occupation numbers of the highest electronic states as reported in the .castep file are likely to be noticeably nonzero for at least some k-points.

castep scf参数设置

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