8.3 What is a single block calculation?

The single block feature was introduced in USPEX 9.3.9, and enables USPEX users to run structure predictions with a variable number of formula units of the same composition. For example:

% atomType
Si O
% EndAtomType

% numSpecies
1 2
% EndNumSpecies

12 : minAt
24 : maxAt

This means we sample structures of compound SiO$_2$ (with the ratio of 1:2) with a variable number of formula units with 12–24 atoms.

Starting from USPEX 9.4.1, the single block feature has been moved from calculationType = 301/311 to 300/310. The settings are still the same, users just need to set up the minAt, maxAt and numSpecies keywords.