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new src file layout (warning: doesnt compile by now!)
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
f2ccdb5
..
3c53a86
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-334,7
+334,8
@@
typedef struct s_tersoff_mult_params {
#define M_SI 28.08553 /* amu */
//#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
#define M_SI 28.08553 /* amu */
//#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
-#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
+//#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
+#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
#define LJ_EPSILON_SI (2.1678*EV) /* NA */
#define TM_R_SI (2.7e-10*METER) /* A */
#define LJ_EPSILON_SI (2.1678*EV) /* NA */
#define TM_R_SI (2.7e-10*METER) /* A */