How to calculate the total load and construction load of public equipment? Building electrical designer teaches you! ! ! The first activity, hydropower design of Agricultural Bank of China.

When dealing with the charge density calculated by pwscf, especially the picture charge density distribution (contour map), we need to use pp.x and plotrho.x tools provided by pwscf. The steps are as follows: firstly, take K-point grid for self-consistent calculation, then use pp.x for data processing to get the charge density value on a certain surface, and finally use plotrho.x for drawing.

1), processing the total charge density, and taking out the input file format of pp.x at a certain surface charge density:

& ampinputpp

Prefix = 'si'

outdir = '。 /tmp '

filplot = 'sicharge '

plot_num= 0

Spin component =0

/

& plot

nfile = 1

filepp( 1) = 'sicharge '

Weight (1) = 1.0

iflag = 2

output_format = 2

fileout = 'si.rho.dat '

e 1( 1) = 1.0，e 1(2)= 1.0，e 1(3) = 0.0，

e2( 1) =0.0，e2(2)=0.0，e2(3) = 1.0，

nx=56，ny=40

/

Prefix sets the name of the system when calculating the charge density file in the previous step;

Outdir sets the directory where the output file of the last self-consistent calculation is located;

Filplot sets the name of the file to be processed, where we are dealing with the total charge density, which is obtained by self-consistent calculation in the previous step;

Plot_num sets the data type to be processed. Here, because the charge density is to be handled, it is set to 0;

Spin_component sets whether to handle the total charge density or rotate up or down. The total is set to 0; 1 is the spin charge density; 2 is the spin-down charge density.

There are several charge density files to be processed in nfile settings. There is only one here, so only filepp( 1) and weight( 1) are set later. If there are more than two, you need to specify the file name and corresponding weight of each.

Filepp( 1) sets the file name of the first file to be processed; Weight (1) is the corresponding weight of this file.

Iflag sets what kind of map to draw, because it is to draw a 2D contour map, so it is set to 2, which means to draw a 2D map.

Output_format sets the output mode of the processed data, which is set to 2 here, indicating that the surface charge density value is output in the format required by plotrho.x.

Fileout is the file name used to output the surface charge density.

E 1 (1), E 1 (2) and E 1 (3) are the first vectors used to determine the surface.

E2 (1), E2 (2) and E2 (3) are the second vectors used to determine the surface, and their units are alat.

The origin of this plane is determined by x0 (1), x0 (2) and x0 (3).

Nx and ny are used to set the size of the grid on the plane, nx represents the number of divisions along the first vector direction, and ny represents the number of divisions along the second vector direction.