some fixes

diff --git a/Makefile b/Makefile
index ce40484..72904f5 100644 (file)
--- a/Makefile
+++ b/Makefile
@@ -16,7 +16,7 @@ POT_SRC=potentials/tersoff.c
 POT_SRC+=potentials/albe.c
 POT_SRC+= potentials/lennard_jones.c potentials/harmonic_oscillator.c
 
-all: sic
+all: sic fluctuation_calc
 
 sic: 
        $(CC) $(CFLAGS) $(LDFLAGS) $(POT_SRC) $(SOURCE) sic.c -o sic

diff --git a/fluctuation_calc.c b/fluctuation_calc.c
index 210f382..0ef0920 100644 (file)
--- a/fluctuation_calc.c
+++ b/fluctuation_calc.c
@@ -100,10 +100,11 @@ int main(int argc,char **argv) {
                }
        }
 
+printf("  count = %d\n",count);
        de2=e2/count-e*e/(count*count);
        printf("--> fluctuation [eV/atom]: %.20f\n",de2);
        if(argc==8) {
-               de2*=(np*np)*(EV*EV);
+               de2*=((np*np*EV*EV));
                printf("    specific heat capacity (T=%f K) [J/(kg K)]:\n",
                       t);
                printf("    nve: %f\n",

diff --git a/sic.c b/sic.c
index 30de328..5bdfeea 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -209,7 +209,7 @@ int main(int argc,char **argv) {
        albe_mult_complete_params(&ap);
 
        /* set (initial) dimensions of simulation volume */
-#ifdef ALBLE
+#ifdef ALBE
        //set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
        //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
        set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
@@ -223,7 +223,7 @@ int main(int argc,char **argv) {
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-#ifdef ALBLE
+#ifdef ALBE
        //create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
        //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
@@ -303,7 +303,7 @@ int main(int argc,char **argv) {
        //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
        //                 T_SCALE_BERENDSEN,100.0);
-       //set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
+       //set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
@@ -311,7 +311,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        /* initial configuration */
-       moldyn_add_schedule(&md,1500,1.0);
+       moldyn_add_schedule(&md,10000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
@@ -345,7 +345,7 @@ int main(int argc,char **argv) {
         * integration of newtons equations
         */
        moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif