The main output file of PWmat is the REPORT. The RELAXSTEPS file contains the total energies of the electronic and ionic SCF steps, and it is useful for the monitoring of the calculations.
Here is a comprehensive list of all important output files:
| File name | Simple introduction |
|---|---|
| REPORT | Main output file |
| RELAXSTEPS | Information about each electronic and ionic SCF step |
| MDSTEPS | Information about each electronic and molecular dynamics step |
| MOVEMENT | Contains the atomic position, atomic force, et al for each ionic step |
| NEB.BARRIER | Contains the energies along the images for each relaxation steps |
| final.config | Is the updated atom.config file after each calculation |
| OUT.KPT | Contains the k-point vectors and their weights |
| OUT.SYMM | Contains symmetry operation information |
| OUT.OCC | The occupation of eigen states |
| OUT.VATOM | The atom center potential for SCF or MD simulation |
| OUT.FERMI | Contains the fermi energy |
| OUT.FORCE | Forces on the atoms |
| OUT.STRESS | Stess tensor |
| OUT.QDIV | The atomic charge on each atom |
| OUT.ENDIV | The decomposed atomic energy on each atom |
| OUT.ATOMSPIN | Contains local charge and magnetic moment when SPIN = 222 |
| File name | Simple introduction |
|---|---|
| OUT.WG | Contains wave function |
| OUT.HSEWR(i) | Real space wave functions for the Fork exchange kernel for all the extended k-points on GPU(i) |
| OUT.REAL.RHOWF_SP | The charge density or wave function in real space |
| OUT.RHO | Charge density output file |
| OUT.RHO_2 | Charge density for spin down components |
| OUT.RHO_SOM | A 2×2 complex spin matrix density |
| OUT.RHO_4DIELECTRIC | The rho_e to be used to generate the dielectric function |
| OUT.RHO_POLARIZE | The solvent induced polarization charge |
| OUT.V_POLARIZE | The polarization potential generated by the polarization charge OUT.RHO_POLARIZE |
| OUT.RHOP_VHION | The polarization charge multiplied by the electric static potentail of the solute molecule |
| OUT.VR | Total potential output file |
| OUT.VR_hion | Hartree + Vion, the electrostatic potential without XC potential |
| OUT.VR_2 | Potential for spin down components |
| OUT.VR_SOM | A 2×2 complex spin matrix potential |
| OUT.VR_DELTA | A real up-down potential |
| OUT.SPIN_X/Y/Z | Spin charge density in x/y/z direction at every r point |
| OUT.EIGEN | The eigen energies output file |
| bpsiiofil10000x | Wave function to atomic orbital projection file for kpoint x |