Personal tools
You are here: Home Software pescan atom.config
Document Actions

atom.config

example of atomic configuration file

8  
1.068341e+01 0.000000e+00 0.000000e+00
0.000000e+00 1.068341e+01 0.000000e+00
0.000000e+00 0.000000e+00 1.068341e+01
31 0.25e+00 0.25e+00 0.25e+00 0.0 1.0
31 0.75e+00 0.75e+00 0.25e+00 0.0 1.0
31 0.75e+00 0.25e+00 0.75e+00 0.0 1.0
31 0.25e+00 0.75e+00 0.75e+00 0.0 1.0
331 0.00e+00 0.00e+00 0.00e+00 0.0 1.0
331 0.50e+00 0.50e+00 0.00e+00 0.0 1.0
331 0.50e+00 0.00e+00 0.50e+00 0.0 1.0
331 0.00e+00 0.50e+00 0.50e+00 0.0 1.0

************************************************************
Meaning of the above lines:
==========================
line 1: natom, the number of atoms
line 2: AL(x,1),AL(y,1),AL(z,1): (atomic unit), first lattice
vector of the unit cell
line 3: AL(x,2),AL(y,2),AL(z,2): (atomic unit), second lattice
vector of the unit cell
line 4: AL(x,3),AL(y,3),AL(z,3): (atomic unit), third lattice
vector of the unit cell
line 5 (and subsequent lines): iatype, x1, x2, x3, strain, w
iatype: atomic number, which needs to match the atomic
number in vq.atom file for potential generation
and izz in pescan.input file for nonlocal
calculation.
x1,x2,x3: coordinates, in the range of 0 to 1. In the
units of AL(:,1),AL(:,2),AL(:,3) respectively.
strain: atomistic local strain, which is needed for
some EPM to provide local enviroment dependent
potential. It is generated with the VFF program.
w: the weight for this atom. It can be less than 1, so
a few atomic types occupy the same position, with the
sum of their w's equals 1. It is applied to both
local (for vq.atom) and nonlocal (for vwr.atom)
potentials.

« March 2012 »
Su Mo Tu We Th Fr Sa
123
45678910
11121314151617
18192021222324
25262728293031
 

Powered by Plone CMS, the Open Source Content Management System

This site conforms to the following standards: