====== Output Files ======

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:

===== Directly readable 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            |

===== Binary files =====

^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 2x2 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 2x2 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                                  |