metals/Sutton-Chen/Au_bulk_SC.md

#include "metals.md"


component{
  type = "Au";
  nMol = 1372;
}

initialConfig = "./Au_bulk.in";
targetTemp = 400.0;
targetPressure = 1.0;

forceField = "SC";
forceFieldFileName = "SuttonChen.frc";
//forceFieldVariant="SC";

ensemble = "NVE";
dt = 4.0;
runTime = 3e3;


sampleTime = 200.0;
statusTime = 4.0;
seed = 985456376;

tempSet="true";
thermalTime = 500;
useInitialExtendedSystemState="false";
useInitialTime="false";
tauThermostat = 1E3;
tauBarostat = 5E3;
Revision:	2722
Committed:	Thu Apr 20 18:24:24 2006 UTC (18 years, 3 months ago) by gezelter
File size:	467 byte(s)
Log Message:	Complete rewrite of spline code and everything that uses it.
#	Content
1	#include "metals.md"
2
3
4	component{
5	type = "Au";
6	nMol = 1372;
7	}
8
9	initialConfig = "./Au_bulk.in";
10	targetTemp = 400.0;
11	targetPressure = 1.0;
12
13	forceField = "SC";
14	forceFieldFileName = "SuttonChen.frc";
15	//forceFieldVariant="SC";
16
17	ensemble = "NVE";
18	dt = 4.0;
19	runTime = 3e3;
20
21
22	sampleTime = 200.0;
23	statusTime = 4.0;
24	seed = 985456376;
25
26	tempSet="true";
27	thermalTime = 500;
28	useInitialExtendedSystemState="false";
29	useInitialTime="false";
30	tauThermostat = 1E3;
31	tauBarostat = 5E3;