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.
Iteration number
Total energy in atomic units, or Rydbergs (1 Ry = 13.6 eV)
Fermi energy (in Ry)
Magnetic moment on atom 1 (in Bohr magnetons)
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.