Getting additional output

The option output_flags enables you to get additional numbers out of the code. The flags for the various outputs you want to obtain are concatenated by underscore.

output_flags flag1_flag2_flag3 (sets 3 output flags)

Implemented flags:

• diagperf gives the performance of the diagonalization routine, resolved into the FFT part and the matrix-matrix multiplies.
• vqmc writes out a data file for the variational quantum monte carlo code.
• nmrshift plots the diamagnetic susceptibility in realspace. If requested, line plots are done also.
• timing prints timing information for various parts of the code. The time printed is system and user time together, per processor.
• memusage prints out memory consumption of large arrays in various subroutines. Not all subroutines print out their memory usage currently.
• cdplot produces charge density plots after a self-consistent field calculation.
• neighbors prints nearest distances in a.u. between the atoms in the unit cell.
• ballnsticks generates a file for DX or Khoroshttp://www.khoros.unm.edu/ which contains the positions of the balls.
• ballswrapped same as ballnsticks, but all balls are within the first unit cell. This is useful for volumetric plots.
• angles prints angles between atoms, e.g. bond angles.
• dos computes the density of states with the tetrahedron method. The output goes to the file ``DOS''. The job variable has to be set to pw_job scf. You can inhibit the selfconsistent iterations my setting max_iter_scfloop 1.
• angdos Same as dos, but also computes the local and angular momentum resolved density of states for each atom. The output goes to the file ``DOS''. The job variable has to be set to pw_job scf. You can inhibit the selfconsistent iterations my setting max_iter_scfloop 1.
• project Outputs the angular projections of the wave functions. Currently this calls two separate codes, one of which supports f-states, while the other supports projection onto multiple atoms. One outputs to 'project.dat' while the other outputs to 'projections'.
• waveplot Writes the square modulus of particular wave functions into a .dx or .kh file.
• potplot Generates a graphical output file of the Kohn-Sham effective potential (without the nonlocal part) into a .dx or .kh file. In order for this to work, you must also specify a pw_job pot_plot. For more information, see Section 4.0.5.
• eigvals Writes the eigenvalues, the weights of the kpoints, and (if computed) the angular momentum decomposition for each kpoint and band into a file ``EIG''
• efield Compute the electric field due to the ionic potential and the charge density. In order for this to work, you must also specify a pw_job pot_plot. For more information, see Section 4.0.5.
• wavefn tells the code to write a file with the eigenvectors at the end of a self-consistent field calculation (pw_job scf).

  WARNING: paratec names the wavefn files using only one digit for the k points, so if you plot the same band at multiple k points (which have an index greater than 9), the wavefunctions will overwrite all but the first. This is a bug, but you can work around it, and I (David Roundy) don't feel like fixing it right now. Sorry.

• momdens write a file ``MOMDENS'' with the momentum density information. See section 5.5.
• khoros write all graphical output files for Khoroshttp://www.khoros.unm.edu/ (.kh) rather than DX (.dx).
• xyz Output structural data in xyz format, for use in the xmol visualization program.
• diagconv Gives the keyword rho then the residual2, iteration number, and the trace of the Hamiltonian.
• fermisurf Outputs the eigenvalues in k space, so you can plot the fermi surface.