General printing options

This page gives hints on how to print some useful quantities with the ABINIT package.

Copyright (C) 2016-2017 ABINIT group (FJ)

Mentioned in topic_DensityPotential, help_features#3, help_features#8.

Table of content:

1. Introduction.
2. Related input variables.

1. Introduction.

Many quantities are computed, but not reported in the main ABINIT output file.
On demand, they can be printed thanks to the following prt⟨suffix⟩ input variables. Usually, a corresponding file suffixed with _⟨suffix⟩ will be printed. In other cases, the main output will be modified to contain the data.

Go to the top

2. Related input variables.

Printing input variables for potentials:

... prtpot [PRinT total POTential]
... prtvclmb [PRinT V CouLoMB]
... prtvha [PRinT V_HArtree]
... prtvhxc [PRinT V_HXC]
... prtvpsp [PRinT V_PSeudoPotential]
... prtvxc [PRinT V_XC]

Printing input variables for fermi level or surfaces:

... fermie_nest [FERMI Energy for printing the NESTing function]
... prtfsurf [PRinT Fermi SURFace file]
... prtnest [PRinT NESTing function]

Printing input variables for density, eigenenergies, k-points and wavefunctions:

... prtden [PRinT the DENsity]
... prtdensph [PRinT integral of DENsity inside atomic SPHeres]
... prtebands [PRinT Electron BANDS]
... prteig [PRinT EIGenenergies]
... prtfc [PRinT Fermi Contact term]
... prtgden [PRinT the Gradient of electron DENsity]
... prtkden [PRinT the Kinetic energy DENsity]
... prtkpt [PRinT the K-PoinTs sets]
... prtlden [PRinT the Laplacian of electron DENsity]
... prtwf [PRinT the WaveFunction]
... prtwf_full [PRinT Wavefunction file on the FULL mesh]

Printing input variables for geometry:

... prtatlist [PRinT by ATom LIST of ATom]
... prtcif [PRinT Crystallographic Information File]
... prtgeo [PRinT the GEOmetry analysis]
... prtposcar [PRinT POSCAR file]

Printing DOS-related input variables:

... dosdeltae [DOS DELTA in Energy]
... iatsph [Index for the ATomic SPHeres of the atom-projected density-of-states]
... natsph [Number of ATomic SPHeres for the atom-projected density-of-states]
... natsph_extra [Number of ATomic SPHeres for the l-projected density-of-states in EXTRA set]
... prtdos [PRinT the Density Of States]
... prtdosm [PRinT the Density Of States with M decomposition]
... ratsph [Radii of the ATomic SPHere(s)]
... ratsph_extra [Radii of the ATomic SPHere(s) in the EXTRA set]
... xredsph_extra [X(position) in REDuced coordinates of the SPHeres for dos projection in the EXTRA set]

Printing other ground-state input variables:

... prt1dm [PRinT 1-DiMensional potential and density]
... prtbltztrp [PRinT output for BoLTZTRaP code]
... prtdipole [PRinT DIPOLE]
... prtelf [PRinT Electron Localization Function (ELF)]
... prtgsr [PRinT the GSR file]
... prtnabla [PRint NABLA]
... prtpsps [PRint the PSPS file]
... prtspcur [PRinT the SPin CURrent density]
... prtstm [PRinT the STM density]
... prtvdw [PRinT Van Der Waals file]
... prtvol [PRinT VOLume]
... prtvolimg [PRinT VOLume for IMaGes]
... prtwant [PRinT WANT file]
... prtxml [PRinT an XML output]

Printing non-ground-state input variables:

... prepscphon [PREPare Self-Consistent PHONon calculation]
... prtbbb [PRinT Band-By-Band decomposition]
... prtefg [PRint Electric Field Gradient]
... prtgkk [PRinT the GKK matrix elements file]
... prtphbands [PRinT PHonon BANDS]
... prtphdos [PRinT the PHonon Density Of States]
... prtphsurf [PRinT PHonon iso-SURFace]
... prtsuscep [PRinT the SUSCEPtibility file (the irreducible polarizability)]

Printing miscellaneous files:

... istatr [Integer for STATus file rate]
... istatshft [Integer for STATus file SHiFT]

Go to the top