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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 up previous contents
Next: SPAGHETTI (energy bandstructure plots) Up: TETRA (density of states) Previous: Dimensioning parameters

2000-04-11