Output File Reference

Incomplete list of the https used or created by CPMD:

File 		 Contents                     




RESTART 		 Restart http                          


RESTART.x 		 Old/New restart https                 


LATEST 		 Info http on the last restart file    




GEOMETRY 		 Current ionic positions and velocities 


GEOMETRY.xyz 		 Current ionic positions and velocities in Å


GEOMETRY.scale 		 Current unit cell vectors in Åand atomic units 


and ionic positions in scaled coordinates 


GSHELL 		 
$\mathbf{G}^2$
 (NOT normalized), G-shells 
$\vert\mathbf{G}\vert$
 in a.u.


and related shell index 




TRAJECTORY 		 All ionic positions and velocities along the trajectory 


TRAJEC.xyz 		 All ionic positions along the trajectory in xyz-format


TRAJEC.dcd 		 All ionic positions along the trajectory in dcd-format


GEO_OPT.xyz 		 All ionic positions along the geometry optimization


in xyz-format


ENERGIES 		 All energies along the trajectory     


MOVIE 		 Atomic coordinates in Movie format    




STRESS 		 The ``trajectory'' of stress tensors    


CELL 		 The ``trajectory'' of the unit cell     


CONSTRAINT 		 The ``trajectory'' of constraint/restraint forces 


METRIC 		 The ``trajectory'' of collective variable metric (restraints only)


DIPOLE 		 The ``trajectory'' of dipole moments    




DENSITY.x 		 Charge density in Fourier space       


SPINDEN.x 		 Spin density in Fourier space         


ELF 		 Electron localization function in Fourier space 


LSD_ELF 		 Spin polarized electron localization function 


ELF_ALPHA 		 Electron localization function of the alpha density 


ELF_BETA 		 Electron localization function of the beta density 


WAVEFUNCTION 		 Wavefunction instead of density is stored 




HESSIAN 		 Approximate Hessian used in geometry optimization 


FINDIF 		 Positions and gradients for finite    


difference calculations               


VIBEIGVEC 		 Eigenvectors of Hessian               


MOLVIB 		 The matrix of second derivatives,     


as used by the program MOLVIB         


VIB1.log 		 Contains the modes 4-3N in a style


similar to the gaussian output for    


visualization with MOLDEN, MOLEKEL,...


VIB2.log 		 Contains the modes 1-3N-3        


ENERGYBANDS 		 Eigenvalues for each k points         


KPTS_GENERATION		 Output of k points generation         


WANNIER_CENTER 		 Centers of the Wannier functions      


WC_SPREAD 		 Spread of the Wannier functions      


WC_QUAD 		 Second moments of the Wannier functions as : 


ISTEP QXX QXY QXZ QYY QYZ QZZ              


IONS+CENTERS.xyz		 Trajectory of ionic positions and WFCs in Å


WANNIER_DOS 		 Projection of the Wannier functions   


onto the Kohn-Sham states             


WANNIER_HAM 		 KS Hamiltonian in the Wannier states representation 


WANNIER_1.x 		 Wannier orbitals or orbital densities 


HARDNESS 		 Orbital hardness matrix               




RESTART.NMR 		 Files needed to restart a NMR/EPR calculation 


RESTART.EPR      


RESTART.L_x     


RESTART.L_y     


RESTART.L_z     


RESTART.p_x     


RESTART.p_y     


RESTART.p_z     


j$\alpha$
_B$\beta$
.cube 		 Files in .CUBE format that contain the 


B$\alpha$
_B$\beta$
.cube 		 induced current densities and magnetic fields 


in an NMR calculation, respectively                    (
$\alpha,\beta$
=x,y,z)




PSI_A.$i$
.cube 		 Files in .CUBE format that contain (spinpolarized) 


PSI_B.$i$
.cube 		 orbitals and densities.


RHO_TOT.cube    


RHO_SPIN.cube   




QMMM_ORDER 		 Relation between the various internal atom order lists in QM/MM runs.


QM_TEMP 		 ``local'' temperatures of the QM/MM subsystems.


CRD_INI.grm 		 Positions of all atoms of first step in Gromos format (QM/MM only).


CRD_FIN.grm 		 Positions of all atoms of last step in Gromos format (QM/MM only).


MM_TOPOLOGY 		 New Gromos format topology http (QM/MM only).


ESP 		 Contains the ESP charges of the QM atoms (QM/MM only).


EL_ENERGY 		 Contains the electrostatic interaction energy (QM/MM only).


MULTIPOLE 		 Contains the dipole- and the quadrupole-moment of the quantum system.


MM_CELL_TRANS 		 Contains the trajectory of the offset of the QM cell (QM/MM only).

In case of path integral runs every replica $s=\{1, \dots , P\}$ gets its own RESTART_$s$ , RESTART_$s$ .x, DENSITY_$s$ .x, ELF_$s$ .x, and GEOMETRY_$s$ http.

In contrast, in case of mean free energy path searches, each replica uses its own directory for nearly all https. Exception are the file LATEST and the geometry https named as for path integrals: GEOMETRY_$s$ . The directories are built from the FILEPATH path (or else from the environment variable CPMD_FILEPATH) with the suffixes _$s$ , $s=\{1, \dots , P\}$ .

In general, existing https are overwritten!

Exceptions are ``trajectory'' type https (TRAJECTORY, ENERGIES, MOVIE, STRESS, ...), in them data are appended.