Dear all:

I found MS 7.0 may get good mechanical properties by DFT calculation. That means the stress of the system can be obtained directly by Dmol3.

Since the mechanical properties can be done by Dmol3 directly,but it's strange we can't get the stress directly by Dmol3.

We use the perl script as follow:

#!perl

use strict;

use Getopt::Long;

use MaterialsScript qw(:all);

my \$tdoc = \$Documents{"tube4.xsd"};

my \$outputData = Modules->DMol3->Dynamics->Run(\$tdoc,

                                 Settings(Quality => "Coarse",                       

                               UseSymmetry=> "No",

                               UseFormalSpin => "Yes",

                               SpinUnrestricted=> "Yes",

                               TheoryLevel=> "GGA",

                               NonLocalFunctional=> "PBE",

#                               Basis=> "DND",

                               UseSmearing => "Yes",

                               Smearing => 0.005,

                              # CoreTreatment => "All Electron",

                               CoreTreatment =>"DFT Semi-core Pseudopots",

                               MaximumSCFCycles => 500,                            

                               Iterations => 500,

#                               UseDIIS => "Yes"  ));

));

my \$symmetrysystem = \$tdoc->SymmetrySystem; 

my \$stress = \$symmetrysystem->Stress;                    

my \$stressXX = \$stress->Eij(1,1) ;

my \$stressYY = \$stress->Eij(2,2) ;

my \$stressZZ = \$stress->Eij(3,3) ;

print \$stressXX, " ", \$stressYY, " ", \$stressZZ, "\n";

The error message presented as follow:

Failure: Property value is undefined for this object. (when getting the property value 'Stress') (function/property "Stress") at -e line 29.

Thanks!!