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Manual Pseudopotentials and orbitals Examples

 

3.4.1 Basic calculation with the PW basis set

 

We still take the silicon crystal in the diamond structure as the example. The basic task of the calculation is to obtain the ground-state charge density and total energy of the system. More parameters are explicitly set in this example to illustrate how to set up the input files.
First create an work directory,

mkdir -p test/Si_diamond_pw

 

Add a few more parameters to the INPUT file, in addition to those already shown in 3.1.1.

 

basis_type pw
suffix Si2_diamond
symmetry 1
niter 50
dr2 1.0e-9
out_charge 1

 

The meanings of the above parameters are:

 

basis_type The type of basis. The default value is pw, meaning that the plane wave set is used.
  Attention: This is a very important parameter in ABACUS. For more information, please see Appendix 5.1.
suffix Suffix of output directory. In this example the name of the output directory will be OUT.Si2_diamond. The default value is ABACUS.

symmetry Use symmetry(=1) or not(=0) in the calculation. The default value is 0.
niter The maximal iteration number for electronic-structure calculations.
dr2 Tolerance of the difference of charge density, below which the self-consistent calculation is considered to be converged.
out_charge Print out the charge density(=1) or not(=0).

 

The STRU and KPT files are the same as those shown in Sec. 3.1.2 and Sec. 3.1.3 respectively.

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