To create a new Job file, you need to input some basic
crystallographic parameters and to specify the
After clicking OK on the above dialog box, a new Job file will be created, which is shown below.
Na2CO3.key |
g-Na2CO3
C STATUS ORDER PATH VOID1 0 2 3 0 C NTRIAL SKIP VOID2 RANTP 20 0 0 1 C NFS0 NFS1 NFS2 NFS3 NFS4 NFS5 NFS6 0 0 0 0 0 0 0 C ZP0 ZP1 ZP2 ZP3 ZP4 ZP5 ZP6 0 0 0 0 0 0 0 C CLCTR MAXCL NCLFIX RADIUS 0.005 1 1 0 C W1 W2 W3 0.20 1.40 1.40 C MAXREL KPMIN KPMAX PPERC 300 1.0 50.0 1.0 C A1 B1 C1 ALFA1 BETA1 GAMA1 8.9040 5.2390 6.0420 90.000 101.350 90.000 C A2 B2 C2 ALFA2 BETA2 GAMA2 0.0000 0.0000 0.0000 90.000 90.000 90.000 C K1 K2 K3 0.1820 0.0000 0.3180 C NOIN NORMAL STATIS BFACTOR NWLSTEP 1 1 1 0.00 16 C NUMBER ATOMIC NR ELEMENT (CELL CONTENTS) 8 11 Na 4 6 C 12 8 O 0 0 C MATRIX AND VECTOR OF GENERATORS P[C 2/M] -1 S :B C DIFFACTION DATA H1 H2 H3 H4 F(obs) Phase KN 0 0 2 0 61.300 180.000 1 0 0 4 0 54.500 0.000 1 0 0 5 0 2.400 180.000 1 0 0 7 0 2.700 0.000 1 0 0 8 0 12.000 0.000 1 .
. .
1 5
0 2 0.100
0.000 0
|
Running DIMS with this Job file will bring up a DOS session (see below). Results will be stored in a number of files.