Output Files

There are three output files/sources, the standard output, k.out and info_evec_out

Standard Output

The standard output (stdout) contains the full details of the calculation. If using a job scheduler like SLURM, this will be the slurm output file (slurm-<job number>.out).

The starting few lines of the stdout looks like the following

LSMS_3: Program started
Using 16000 MPI processes
Using 7 OpenMP threads
Found 1 HIP GPUs.
Device 0:
Reading input file 'i_lsms'
...

and the last few lines look like the following

Timings:
========
LSMS Runtime = 227.354840 sec
LSMS Initialization Time = 47.622071 sec
timeScfLoop[rank==0] = 169.298811 sec
  number of iteration:5
timeScfLoop/iteration = 33.859762 sec
timeCalcChemPot[rank==0]/iteration = 1.263892 sec
timeCalcPotentialsAndMixing[rank==0]/iteration = 0.003911 sec
timeBuildLIZandCommList[rank==0]: 5.613144 sec
FOM Scale = 58892754944000000.000000
Energy Contour Points = 31
FOM / energyContourPoint = 1.73931e+15/sec
FOM = 5.39187e+16/sec

Summarized Output (k.out)

The k.out file presents only certain data at every SCF iteration, presented as a list. It looks like the following

0 -24348906.123388141394     0.660632     0.000000    0.7799487815
1 -24348844.791788913310     0.660562     0.000000    0.0002161170
2 -24348843.298677124083     0.660561     0.000000    0.0000038077
3 -24348843.281400021166     0.660561     0.000000    0.0000000438
4 -24348843.281203657389     0.660561     0.000000    0.0000000005

It has 5 columns.

  1. Iteration number

  2. Total energy in atomic units, or Rydbergs (1 Ry = 13.6 eV)

  3. Fermi energy (in Ry)

  4. Magnetic moment on atom 1 (in Bohr magnetons)

  5. RMS error (representing convergence)

Atomic Data (info_evec_out)

The info_evec_out file presents the charge and magnetic data for each atom. It looks like the following

-24348843.281203657388687 63963.682064113578235 0.660561420034407
13        0      0.000000000000000     35.117180099999999     17.558590049999999     13.333009     0.000000
0.000000000000000      0.000000000000000      1.000000000000000 ...
13        1     87.792950249999990     11.705726700000000     58.528633499999998     13.325152     0.000000
0.000000000000000      0.000000000000000      1.000000000000000 ...

The first line contains the total energy, band energy and Fermi energy. Each subsequent line has 18 columns.

Column 1: Atomic number

Column 2: Site index (starting at 0)

Columns 3-5: Site coordinates (x,y,z)

Column 6: Charge at site

Column 7: Magnetic moment at site

Column 8-10: Direction of magnetic moment

Column 11-18: More information on magnetic calculation like torque, desired moment direction etc.