In case of 'level.of.fileout=0', the following files are generated, where * means System.Name.
The history of SCF calculations, the history of geometry optimization, Mulliken charges, the total energy, and the dipole moment.
Analysis of the size of memory used in processor #.
The final geometrical structure obtained by MD or the geometry optimization, which can be read in gOpenMol or xmakemol.
If scf.EigenvalueSolver=Band, atomic coordinates including atoms in copied cells are output, which can be read in gOpenMol or xmakemol.
The directory storing restart files.
Geometrical coordinates at every MD step, which can be read in gOpenMol or xmakemol.
Geometrical coordinates at the final MD step with the species names that you specified .
Initial geometrical coordinates in the cif format suited for Material Studio.
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', where * means System.Name.
Total electron density in a form of the Gaussian cube format
If spin-polarized calculations using LSDA-CA, LSDA-PW, or GGA-PBE are performed, then spin electron density is output in a Gaussian cube format.
The Kohn-Sham potential excluding the non-local potential for up-spin in a Gaussian cube format.
The Kohn-Sham potential excluding the non-local potential for down-spin in a Gaussian cube format in the spin-polarized calculation.
The Hartree potential in a Gaussian cube format.
In case of level.of.fileout=2, the following files are generated in addition to files generated in level.of.fileout=1, where * means System.Name.
The exchange-correlation potential for up-spin in a Gaussian cube format.
The exchange-correlation potential for down-spin in a Gaussian cube format.
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:
The HOMOs are output in a 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 HOMO, HOMO-1, and HOMO-2, respectively.
The LUMOs are output in a 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 LUMO, LUMO+1, and LUMO+2, respectively.
If MO.fileout=ON and scf.EigenvalueSolver=Band, the following files are also generated:
The HOMOs are output in a 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 HOMO, HOMO-1, and HOMO-2, respectively. The 'r' and 'i' mean the real and imaginary parts of the wave function.
The LUMOs are output in a 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 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:
A data file for making the band dispersion.
If 'Dos.fileout=ON', the following files are also generated:
A data file of eigenvalues for calculating the density of states.
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:
A vector file which stores a non-collinear orbital moment projected on each atom by means of Mulliken analysis, which can be visualized using 'Plot Vector File' in gOpenMol.
A vector file which stores a non-collinear spin moment projected on each atom by means of Mulliken analysis, which can be visualized using 'Plot Vector File' in gOpenMol.
A vector file which stores a non-collinear spin moment on real space grids, which can be visualized using 'Plot Vector File' in gOpenMol.