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Deepali SharmaDeepali Sharma 

Dmol3 perl script for simulated annealing

I want to run the Dmol3 script for simulated annealing. Could you please help me on how to add the number of steps in the perl script given below; in other words, what variable can be used for Dmol3 to control the number of molecular dynamics steps in the script?
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my $xsdDoc1 = "test";
                        TheoryLevel=>"LDA", LocalFunctional=>"VWN",
                        UseSmearing=>"Yes",Smearing=>"0.005", Basis=>"MIN",
                        CalculateChargeDensity=>"Field", GridInterval=>"0.25", Ensemble => "NVT",
                        Temperature => "300" ]);
my $doc1 = $Documents{"$xsdDoc1.xsd"};

Deepali Sharma

Felix HankeFelix Hanke
the parameter you are looking for is NumSteps=>{step number}. You can easily check for the scripted name of a parameter when you set up the desired calculation on the user interface and then use the copyscript functionality on the run button to generate the corresponding script. 
All the best,