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root/group/trunk/OOPSE-4/samples/metals/surfaces/Au_111.md
Revision: 3378
Committed: Thu Mar 27 20:58:37 2008 UTC (16 years, 5 months ago) by chuckv
File size: 72057 byte(s)
Log Message: 
Added samples for metal slabs.

File Contents

# User Rev Content
1 chuckv 3378 <OOPSE version=4>
2     <MetaData>
3     #include "metals.md"
4    
5    
6     component{
7     type = "Au";
8     nMol = 600;
9     }
10    
11     targetTemp = 10.0;
12     targetPressure = 1.0;
13    
14     forceField = "SC";
15     forceFieldFileName = "SuttonChen.QSC.frc";
16     //forceFieldVariant="QSC";
17    
18     ensemble = "NVT";
19     dt = 4.0;
20     runTime = 1e4;
21    
22     thermalTime = 400.0;
23     sampleTime = 10.0;
24     seed = 985456376;
25    
26     tempSet="true";
27     useInitialExtendedSystemState="false";
28     useInitialTime="false";
29     tauThermostat = 1E3;
30     tauBarostat = 5E3;
31     </MetaData>
32     <Snapshot>
33     <FrameData>
34     Time: 0
35     Hmat: {{ 24.9848, 0, 0 }, { 0, 28.85, 0 }, { 0, 0, 10000 }}
36     </FrameData>
37     <StuntDoubles>
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637     599 pv -11.66 8.655 47.112 0.000000e+00 0.000000e+00 0.000000e+00
638     </StuntDoubles>
639     </Snapshot>
640     </OOPSE>