The screen for editing the project file of the DFTB (kpfm_si001_n_doped)

[1] Please input a filename of the structural data of the tip.

filename

[2] Please input coordinates of the position for the tip at initial time.

x= [angstrom]

y= [angstrom]

z= [angstrom]

[3] Please input an area where the tip scans.

x-direction [angstrom] (Max: 1000)

y-direction [angstrom] (Max: 1000)

[4] Please input a filename of the structural data of the sample material.

filename

[5] Please input coordinates of the position for the sample material at initial time.

x= [angstrom]

y= [angstrom]

z= [angstrom]

[6] Please set the numbers of segments into which the scan area is divided along the X- and Y-directions.

the number of segments along the X-direction [dimensionless]

the number of segments along the Y-direction [dimensionless]

[7] Please input the maximum height of the molecule absorbed, the Hamaker constant of the tip, the opening angle of the tip, the height of the tip, and the radius of curvature of the tip.

the maximum height of the molecule absorbed [angstrom]

the Hamaker constant of the tip [aJ/mol]

the opening angle of the tip [degree]

the height of the tip [angstrom]

the radius of curvature of the tip [angstrom]

[8] Please input parameters about the neutrality of the charge in the tip, namely charge transfer from the sample to the tip.

the minimum [|e|: elementary charge]

the maximum [|e|: elementary charge]

the number of segments [dimensionless]

[9] Please input the vectors of the unit cell in the lattice, a, b, and c.
(Please let the vector c be perpendicular to the vectors a and b and let a norm of vector c be five to ten times as long as those of vectors a and b.)
vector a

X= [angstrom]

Y= [angstrom]

Z= [angstrom]

vector b

X= [angstrom]

Y= [angstrom]

Z= [angstrom]

vector c

X= [angstrom]

Y= [angstrom]

Z= [angstrom]

[10] Please input the number of threads for parallel computing according to the OpenMP.

the number of threads

If you have written all items needed for the simulation, please click the "OK" button.
Then, the project file for the SPM simulator is automatically generated in a new window.
If you click the button put at the top of the window, you can download a new generated project file as "test_tmp.pro".

In the above screen for editing the project file, for the sake of simplicity, we let you not rotate the tip and the sample in the three-dimensional space. If you want to rotate the tip and the sample in the three-dimensional space, please launch the SPM simulator and let it import the project file and set angles of the three-dimensional rotation through the GUI.