# OSZICAR

Information about convergence speed and about the current step is written to stdout and to the OSZICAR file. Always keep a copy of the OSZICAR file, it might give important information.

Typically you will get something similar to the following lines:

reading files WARNING: wrap around errors must be expected entering main loop N E dE d eps ncg rms rms(c) CG : 1 -.13238703E+04 -.132E+04 -.934E+02 56 .28E+02 CG : 2 -.13391360E+04 -.152E+02 -.982E+01 82 .54E+01 CG : 3 -.13397892E+04 -.653E+00 -.553E+00 72 .13E+01 .14E+00 CG : 4 -.13400939E+04 -.304E+00 -.287E+00 84 .48E+00 .39E-01 CG : 5 -.13401306E+04 -.366E-01 -.322E-01 69 .35E+00 .17E-01 CG : 6 -.13401489E+04 -.183E-01 -.169E-01 75 .74E-01 .66E-02 CG : 7 -.13401516E+04 -.267E-02 -.250E-02 68 .47E-01 .37E-02 CG : 8 -.13401522E+04 -.567E-03 -.489E-03 53 .15E-01 .90E-03 1 F= -.13401522E+04 E0= -.13397340E+04 d E = -.13402E+04 trial: gam= .00000 g(F)= .153E+01 g(S)= .000E+00 ort = .000E+00 charge predicted from atoms charge from overlapping atoms N E dE d eps ncg rms rms(c) CG : 1 -.13400357E+04 -.134E+04 -.926E+01 56 .97E+01

*N* is the number of electronic steps, *E* the current free energy, *dE* the change in the free energy from the last to the current step and *d eps* the change in the bandstructure energy. Furthermore *ncg* is the number of evaluations of the Hamiltonian acting on a wavefunction, *rms* is the norm of the residuum () of the trial wave functions (i.e. their approximate error) and *rms(c)* is the difference between input and output charge density.

The next line (after the *N*+1 lines) gives information about the total energy after obtaining convergence. The first values is the total free energy *F* (at this point the energy of the reference atom has been subtracted), *E0* is the energy for (see also Partial occupancies) and *dE* is the change in the total energy between the current and the last step; for a static run *dE* is the entropy multiplied by . For a molecular dynamics calculation (IBRION=0) this line looks a little bit different:

1 T= 1873.0 E= -.13382154E+04 F= -.13401522E+04 E0= -.13397340E+04 EK= .19368E+01 SP= .00E+00 SK= .00E+00

*T* corresponds to the current temperature and *E* to the total free energy (including the kinetic energy of the ions and the energy of the Nosé thermostat). *F* and *E0* are the same as above. *EK* is the kinetic energy, *SP* is the potential energy of the Nosé thermostat and *SK* the corresponding kinetic energy.

Additional technical parameters and some status reports are written to stdout.

The ouput to the OSZICAR file is also written for force-field only steps when machine learning force fields are used. In that case the *E0* entry contains the same as the *F* entry since the entropy cannot be calculated in this method. The rest is analogous to the ab initio output.