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Input
An example is given below:
------------------ top of file: case.int ------------------
TiO2 # Title
-1.000 0.00250 1.200 # EMIN, DE, EMAX for DOS
7 # NUMBER OF DOS-CASES
0 1 tot # jatom, doscase, description
1 2 Ti-s
1 3 Ti-p
1 4 Ti-px
1 5 Ti-py
1 6 Ti-pz
2 1 O-tot
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- free format
title
- line 2:
- free format
emin, delta, emax
emin, delta, emax specifies the energy mesh (in Ry) where the
DOS is calculated. (emin should be set slightly below the lowest
valence band; emax will be checked against the lowest energy of the
highest band in case.qtl, and set to the minimum of these
two values; delta is the energy increment.
- line 3:
- free format
ndos
ndos specifies the number of DOS cases to be calculated. It
should be at least 1 and max 21. The corresponding output is
written in groups of 7 to respective case.dosX files
- line 4:
- (2i5,3x,a6)
jatom, jcol, description
jatom specifies for which atom the DOS is calculated. 0 means
total DOS,
jatom=nat+1 means DOS in the interstitial, where nat is the number of inequivalent atoms.
jcol specifies the column to be used in the respective
QTL-file. 1 means total, 2 ...s, 3 ...p, ...The further
assignment depends on the value of ISPLIT set in
case.struct (see sec. 4.3); the
respective order can be found in the header of case.qtl.
description text used for further identification.
- >>>:line 4
- is repeated ``ndos`` times
end:tetra
begin:spaghetti
Next: SPAGHETTI (energy bandstructure plots)
Up: TETRA (density of states)
Previous: Dimensioning parameters
2000-04-11