Section General

General information about the calculation and the file

fileident

Name of the file. Here: TAPE21

jobid

adf release number with date and time of the calculation

title

Title of the calculation. This may have been set in the input file, or be internally generated. In a create run it is picked up from the Create database file (if no input value for the title key has been given).

runtype

The type of calculation, for instance SinglePoint or Frequencies

nspin

1 for a spin-restricted calculation, 2 for spin-unrestricted

nspinf

Similar for the fragment occupation numbers as they are used in the calculation, See the key FRAGOCCUPATIONS

ldapot

An integer code for the applied LDA part of the XC potential functional used in the SCF. 1 for VWN, 2 for VWN+Stoll ...

xcparv

X-alpha parameter value. Only relevant for the X-alpha LDA potential, meaningless if another LDA potential functional has been selected.

ldaen

As for ldapot: integer code for the LDA part of the Density Functional, now however pertaining to the (post-SCF) energy evaluation. Usually ldaen and ldapot are identical. See the key XC for details.

xcpare

As xcparv, but now for the energy evaluation.

ggapot

Specification (string) of the GGA part of the XC potential used in the SCF, for instance 'Becke Perdew'. If no GGA potential is applied, the string ggapot is empty.

ggaen

Similar for the GGA part of the XC energy evaluation

iopcor

Code for usage of frozen core: 1=use frozen cores, 0=pseudopotentials. Pseudopotentials are not supported anymore in ADF, so this variable must always be 1.

electrons

The number of valence electrons
Note that this is not necessarily the same as what may consider, chemically, as the valence space. Rather, it equals the total number of electrons in the calculation minus the electrons in the frozen core orbitals.

unit of length

Transformation factor between input-used geometrical units (for distances) and atomic units (bohr). If input of, say, the atomic coordinates is in Angstrom, the unit of length is approximately 1.89

unit of angle

Similar for angles. Internal units in the program are radians. Input (bond and dihedral angles) may be in degrees, in which case the unit of angle equals approximately 0.017