Merge branch 'leadoff'

[physik/posic.git] / config.h

diff --git a/config.h b/config.h
index f43f006..b69f41a 100644 (file)
--- a/config.h
+++ b/config.h
@@ -3,20 +3,34 @@
  *
  */
 
+#include "moldyn.h"
+
 // simulation volume
 
 #define LCNTX          31
 #define LCNTY          31
 #define LCNTZ          31
 
+// initial lattice
+
+#define INIT_SI                // plain silicon
+//#define INIT_C               // plain diamond
+//#define INIT_3CSIC   // 3C-SiC
+
+// berendsen thermostat
+
+//#define T_SCALE_TAU  10.0
+#define T_SCALE_TAU    100.0
+#define P_SCALE_TAU    (0.01/(100*GPA))
+
 // prerun
 
-#define PRERUN         600
+#define PRERUN         500
 #define PRE_TAU                1.0
 
 // insertrun
 
-#define INS_RUNS       620
+#define INS_RUNS       600
 #define INS_ATOMS      10
 
 #define INS_CARBON     /* comment for silicon */
@@ -31,16 +45,32 @@
  #define INS_BRAND     0
 #endif
 
-//#define INS_LENX     (1*ALBE_LC_SIC)
-//#define INS_LENY     (1*ALBE_LC_SIC)
-//#define INS_LENZ     (1*ALBE_LC_SIC)
-#define INS_LENX       (31*ALBE_LC_SI)
-#define INS_LENY       (31*ALBE_LC_SI)
-#define INS_LENZ       (31*ALBE_LC_SI)
+#define INS_RAND       // random nsert
+//#define INS_HEXA     // hexagonal interstitial position
+//#define INS_TETRA    // tetrahedral interstitial position
+//#define INS_110DB    // 110 dumbbell interstitial position
+//#define INS_001DB    // 001 dumbbell interstitial position
+//#define INS_USER     // user defined insertion location
+ #define INS_UX                -0.25
+ #define INS_UY                -0.25
+ #define INS_UZ                +0.25
+
+//#define INS_ATTR     ATOM_ATTR_HB                            // heat bath
+#define INS_ATTR       ATOM_ATTR_HB|ATOM_ATTR_VB               // + vis bonds
+//#define INS_ATTR     ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP  // + fixed pos
+
+//#define INS_LENX     (12*ALBE_LC_SIC)
+//#define INS_LENY     (12*ALBE_LC_SIC)
+//#define INS_LENZ     (12*ALBE_LC_SIC)
+#define INS_LENX       (9*ALBE_LC_SI)
+#define INS_LENY       (9*ALBE_LC_SI)
+#define INS_LENZ       (9*ALBE_LC_SI)
 #define INS_OFFSET     (ALBE_LC_SI/8.0)
+#define INS_DYNAMIC_LEN        // with p-ctrl we have a varying volume
 
 #define INS_R_C                1.5
 #define INS_DELTA_TC   1.0
+#define INS_DELTA_PC   (1.0*BAR)
 #define INS_RELAX      100
 #define INS_TAU                1.0
 
@@ -48,8 +78,9 @@
 
 #define POST_RUNS      430
 #define POST_DELTA_TC  1.0
-#define POST_DT                1.0
-#define POST_RELAX     50
+#define POST_DELTA_PC  (1.0*BAR)
+#define POST_DT                -1.0
+#define POST_RELAX     100
 #define POST_TAU       1.0
 
 // log
@@ -58,7 +89,8 @@
 #define LOG_E          10
 #define LOG_T          10
 #define LOG_P          10
-#define LOG_S          200
-#define LOG_V          200
+#define LOG_V          10
+#define LOG_S          2000
+#define LOG_A          2000
 
-#define AVG_SKIP       500
+#define AVG_SKIP       0