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decreased output + parse all OUTCAR* files
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
0e14bb1
..
375c6d5
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-121,7
+121,7
@@
int insert_atoms(t_moldyn *moldyn) {
dmin=d;
}
}
dmin=d;
}
}
- add_atom(moldyn,INS_TYPE,INS_
MASS,INS_
BRAND,
+ add_atom(moldyn,INS_TYPE,INS_BRAND,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
INS_ATTR,
&r,&v);
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
INS_ATTR,
&r,&v);
@@
-262,19
+262,19
@@
int main(int argc,char **argv) {
/* choose potential */
#ifdef ALBE
/* choose potential */
#ifdef ALBE
- set_potential(&md,MOLDYN_POTENTIAL_AM);
+ if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+ return -1;
#else
#else
- set_potential(&md,MOLDYN_POTENTIAL_TM);
+ if(set_potential(&md,MOLDYN_POTENTIAL_TM)<0)
+ return -1;
#endif
/* cutoff radius & bondlen */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
#endif
/* cutoff radius & bondlen */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
- set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
//set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
//set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
- set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
//set_cutoff(&md,TM_S_C);
#endif
//set_cutoff(&md,TM_S_C);
#endif
@@
-282,15
+282,17
@@
int main(int argc,char **argv) {
* potential parameters
*/
* potential parameters
*/
+#ifndef ALBE
/*
* tersoff mult potential parameters for SiC
*/
tersoff_mult_set_params(&md,SI,C);
/*
* tersoff mult potential parameters for SiC
*/
tersoff_mult_set_params(&md,SI,C);
-
+#else
/*
* albe mult potential parameters for SiC
*/
albe_mult_set_params(&md,SI,C);
/*
* albe mult potential parameters for SiC
*/
albe_mult_set_params(&md,SI,C);
+#endif
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
@@
-323,25
+325,25
@@
int main(int argc,char **argv) {
// diamond
#ifdef ALBE
#ifdef INIT_SI
// diamond
#ifdef ALBE
#ifdef INIT_SI
- create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
M_SI,
+ create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL
,0,NULL
);
#endif
#ifdef INIT_C
#endif
#ifdef INIT_C
- create_lattice(&md,DIAMOND,ALBE_LC_C,C,
M_C,
+ create_lattice(&md,DIAMOND,ALBE_LC_C,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,NULL);
+ 1,LCNTX,LCNTY,LCNTZ,NULL
,0,NULL
);
#endif
#else
#ifdef INIT_SI
#endif
#else
#ifdef INIT_SI
- create_lattice(&md,DIAMOND,LC_SI,SI,
M_SI,
+ create_lattice(&md,DIAMOND,LC_SI,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL
,0,NULL
);
#endif
#ifdef INIT_C
#endif
#ifdef INIT_C
- create_lattice(&md,DIAMOND,LC_C,SI,
M_SI,
+ create_lattice(&md,DIAMOND,LC_C,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,NULL);
+ 1,LCNTX,LCNTY,LCNTZ,NULL
,0,NULL
);
#endif
#endif
#endif
#endif
@@
-349,22
+351,22
@@
int main(int argc,char **argv) {
#ifdef INIT_3CSIC
#ifdef ALBE
r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
#ifdef INIT_3CSIC
#ifdef ALBE
r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,ALBE_LC_SIC,SI,
M_SI,
+ create_lattice(&md,FCC,ALBE_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r
,0,NULL
);
r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,ALBE_LC_SIC,C,
M_C,
+ create_lattice(&md,FCC,ALBE_LC_SIC,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
- 1,LCNTX,LCNTY,LCNTZ,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r
,0,NULL
);
#else
r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
#else
r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,TM_LC_SIC,SI,
M_SI,
+ create_lattice(&md,FCC,TM_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r
,0,NULL
);
r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,TM_LC_SIC,C,
M_C,
+ create_lattice(&md,FCC,TM_LC_SIC,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r
,0,NULL
);
#endif
#endif
#endif
#endif