Output files

In case of 'level.of.fileout=0', the following files are generated, where * means System.Name.

• *.out

  The history of SCF calculations, the history of geometry optimization, Mulliken charges, the total energy, and the dipole moment.

• *.memory0, *.memory1,...,*.memory#,..

  Analysis of the size of memory used in process #.

• *.xyz

  The final geometrical structure obtained by MD or the geometry optimization, which can be read in xmakemol or XCrySDen.

• *.bulk.xyz

  If scf.EigenvalueSolver=Band, atomic coordinates including atoms in copied cells are output, which can be read in xmakemol or XCrySDen.

• *_rst/

  The directory storing restart files.

• *.md

  Geometrical coordinates at every MD step, which can be read in gOpenMol or xmakemol.

• *.md2

  Geometrical coordinates at the final MD step with the species names that you specified .

• *.cif

  Initial geometrical coordinates in the cif format suited for Material Studio.

• *.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', where * means System.Name.

• *.tden.cube

  Total electron density in a form of the Gaussian cube format

• *.sden.cube

  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.

• *.dden.cube

  Difference electron density taken from superposition of atomic densities of constituent atoms in a form of the Gaussian cube format.

• *.v0.cube

  The Kohn-Sham potential excluding the non-local potential for up-spin in a Gaussian cube format.

• *.v1.cube

  The Kohn-Sham potential excluding the non-local potential for down-spin in a Gaussian cube format in the spin-polarized calculation.

• *.vhart.cube

  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.

• *.vxc0.cube

  The exchange-correlation potential for up-spin in a Gaussian cube format.

• *.vxc1.cube

  The exchange-correlation potential for down-spin in a Gaussian cube format.

• *.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:

• *.homo0_0.cube, *.homo0_1.cube, ...

  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.

• *.lumo0_0.cube, *.lumo0_1.cube, ...

  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:

• *.homo0_0_0_r.cube, *.homo1_0_1_r.cube, ... *.homo0_0_0_i.cube, *.homo1_0_1_i.cube, ...

  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.

• *.lumo0_0_0_r.cube, *.lumo1_0_1_r.cube, ... *.lumo0_0_0_i.cube, *.lumo1_0_1_i.cube, ...

  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:

• *.Band

  A data file for making the band dispersion.

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

• *.Dos.val

  A data file of eigenvalues for calculating the density of states.

• *.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:

• *.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.

• *.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.

• *.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.