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版本:2024.05

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 nameSimple introduction
REPORTMain output file
RELAXSTEPSInformation about each electronic and ionic SCF step
MDSTEPSInformation about each electronic and molecular dynamics step
MOVEMENTContains the atomic position, atomic force, et al for each ionic step
NEB.BARRIERContains the energies along the images for each relaxation steps
final.configIs the updated atom.config file after each calculation
OUT.KPTContains the k-point vectors and their weights
OUT.SYMMContains symmetry operation information
OUT.OCCThe occupation of eigen states
OUT.VATOMThe atom center potential for SCF or MD simulation
OUT.FERMIContains the fermi energy
OUT.FORCEForces on the atoms
OUT.STRESSStess tensor
OUT.QDIVThe atomic charge on each atom
OUT.ENDIVThe decomposed atomic energy on each atom
OUT.ATOMSPINContains local charge and magnetic moment when SPIN = 222

Binary files

File nameSimple introduction
OUT.WGContains 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_SPThe charge density or wave function in real space
OUT.RHOCharge density output file
OUT.RHO_2Charge density for spin down components
OUT.RHO_SOMA 2x2 complex spin matrix density
OUT.RHO_4DIELECTRICThe rho_e to be used to generate the dielectric function
OUT.RHO_POLARIZEThe solvent induced polarization charge
OUT.V_POLARIZEThe polarization potential generated by the polarization charge OUT.RHO_POLARIZE
OUT.RHOP_VHIONThe polarization charge multiplied by the electric static potentail of the solute molecule
OUT.VRTotal potential output file
OUT.VR_hionHartree + Vion, the electrostatic potential without XC potential
OUT.VR_2Potential for spin down components
OUT.VR_SOMA 2x2 complex spin matrix potential
OUT.VR_DELTAA real up-down potential
OUT.SPIN_X/Y/ZSpin charge density in x/y/z direction at every r point
OUT.EIGENThe eigen energies output file
bpsiiofil10000xWave function to atomic orbital projection file for kpoint x