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 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

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目录

Output Files

Directly readable files

Binary files

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