Output files

In case of 'level.of.fileout=0', the following files are generated. In the following, 'System.Name' is the file name specified by the keyword 'System.Name'.

System.Name.out
The history of SCF calculations, the history of geometry optimization, Mulliken charges, the total energy, and the dipole moment.
System.Name.xyz
The final geometrical structure obtained by MD or the geometry optimization, which can be read by OpenMX Viewer [152,151] and XCrySDen [105].
System.Name.bulk.xyz
If 'scf.EigenvalueSolver=Band', atomic coordinates including atoms in copied cells are output, which can be read by OpenMX Viewer [152,151] and XCrySDen [105].
System.Name_rst/
The directory storing restart files.
System.Name.md
Geometrical coordinates at every MD step in the xyz format, which can be read by OpenMX Viewer [152,151].
System.Name.md2
Geometrical coordinates at the final MD step with the species names that you specified .
System.Name.cif
Initial geometrical coordinates in the cif format.
System.Name.ene
Values computed at every MD step. The values are found in the routine 'iterout.c'.

In case of 'level.of.fileout=1', the following Gaussian cube files are generated, in addition to files generated in 'level.of.fileout=0', In the following, 'System.Name' is the file name specified by the keyword 'System.Name'.

System.Name.tden.cube
Total electron density in the Gaussian cube format.
System.Name.sden.cube
If the spin-polarized calculation using 'LSDA-CA', 'LSDA-PW', or 'GGA-PBE' is performed, then spin electron density is output in the Gaussian cube format.
System.Name.dden.cube
Difference electron density taken from superposition of atomic densities of constituent atoms in the Gaussian cube format.
System.Name.v0.cube
The Kohn-Sham potential excluding the non-local potential for up-spin in the Gaussian cube format. If the projector expansion method is switched on by the keyword 'scf.ProExpn.VNA', the VNA potential is also excluded. See also the technical note 'Total Energy and Forces' at http://www.openmx-square.org/tech_notes/tech_notes.html .
System.Name.v1.cube
The Kohn-Sham potential excluding the non-local potential for down-spin in the Gaussian cube format in the spin-polarized calculation. If the projector expansion method is switched on by the keyword 'scf.ProExpn.VNA', the VNA potential is also excluded. See also the technical note 'Total Energy and Forces' at http://www.openmx-square.org/tech_notes/tech_notes.html .
System.Name.vhart.cube
The Hartree potential calculated by the difference charge density in the Gaussian cube format. See also the technical note 'Total Energy and Forces' at
http://www.openmx-square.org/tech_notes/tech_notes.html .

In case of 'level.of.fileout=2', the following files are generated in addition to files generated in level.of.fileout=1, In the following, 'System.Name' is the file name specified by the keyword 'System.Name'.

System.Name.vxc0.cube
The exchange-correlation potential for up-spin in the Gaussian cube format.
System.Name.vxc1.cube
The exchange-correlation potential for down-spin in the Gaussian cube format.
System.Name.grid
The real space grids which are used numerical integrations and the solution of Poisson's equation.

If 'MO.fileout=ON' and 'scf.EigenvalueSolver=Cluster', the following files are also generated:

System.Name.homo0_0.cube, System.Name.homo0_1.cube, ...
The HOMOs are output in the Gaussian cube format. The first number below 'homo' means a spin state (up=0, down=1). The second number specifies the eigenstates, i.e., 0, 1, and 2 correspond to HOMO, HOMO-1, and HOMO-2, respectively.
System.Name.lumo0_0.cube, System.Name.lumo0_1.cube, ...
The LUMOs are output in the Gaussian cube format. The first number below 'lumo' means a spin state (up=0, down=1). The second number specifies the eigenstates, i.e., 0, 1, and 2 correspond to LUMO, LUMO+1, and LUMO+2, respectively.

If 'MO.fileout=ON' and 'scf.EigenvalueSolver=Band', the following files are also generated:

System.Name.homo0_0_0_r.cube, System.Name.homo1_0_1_r.cube, ... System.Name.homo0_0_0_i.cube, System.Name.homo1_0_1_i.cube, ...
The HOMOs are output in the Gaussian cube format. The first number below 'homo' means the k-point number, which is specified by the keyword 'MO.kpoint'. The second number is a spin state (up=0, down=1). The third number specifies the eigenstates, i.e., 0, 1, and 2 correspond to HOMO, HOMO-1, and HOMO-2, respectively. The 'r' and 'i' mean the real and imaginary parts of the wave function.
System.Name.lumo0_0_0_r.cube, System.Name.lumo1_0_1_r.cube, ... System.Name.lumo0_0_0_i.cube, System.Name.lumo1_0_1_i.cube, ...
The LUMOs are output in the Gaussian cube format. The first number below 'lumo' means the k-point number, which is specified in the keyword, MO.kpoint. The second number is a spin state (up=0, down=1). The third number specifies the eigenstates, i.e., 0, 1, and 2 correspond to LUMO, LUMO+1, and LUMO+2, respectively. The 'r' and 'i' mean the real and imaginary parts of the wave function.

If 'Band.Nkpath' is not 0 and 'scf.EigenvalueSolver=Band', the following file is also generated:

System.Name.Band
A data file for the band dispersion.

If 'Dos.fileout=ON', the following files are also generated:

System.Name.Dos.val
A data file of eigenvalues for calculating the density of states.
System.Name.Dos.vec
A data file of eigenvectors for calculating the density of states.

If 'scf.SpinPolarization=NC' and 'level.of.fileout=1' or '2', the following files are also generated:

System.Name.nco.xsf
A vector file which stores a non-collinear orbital moment projected on each atom by means of Mulliken analysis, which can be visualized using 'Display $\to$ Forces' in XCrySDen.
System.Name.nc.xsf
A vector file which stores a non-collinear spin moment projected on each atom by means of Mulliken analysis, which can be visualized using 'Display $\to$ Forces' in XCrySDen.
System.Name.ncsden.xsf
A vector file which stores a non-collinear spin moment on real space grids, which can be visualized using 'Display $\to$ Forces' in XCrySDen.