Dear all,
Recently when I use Topas-academic v6 do some refinment, sometimes topas strike and there does't change anything in the jEdit. But it can still calculate the bond length and export CIF file. If I add a 0 at bkg line, it began to work again. This problem has troubled me for a long time. Can you help me?
Yifeng Han
Number of hkls generated for C:\Topas6\sg\r3c.sg 65
Space group R3c is not centrosymmetric
Number of equivalent positions 18
Number of hkls generated for C:\Topas6\sg\r3c.sg 65
Space group R3cH is not centrosymmetric
Number of equivalent positions 18
0 Time 0.07 Rwp 66.627 0.000 MC 0.00 0 P 0.001104 Chi 66.627
1 Time 0.35 Rwp 66.627 0.000 MC 100.00 4 P 0.001104 Chi 66.628
--- 0.363 seconds ---
*** Parameter(s) close to limit(s).
Check for LIMIT_MIN and LIMIT_MAX in Grid/Text
Bond lengths and angles calculated
Bond lengths and angles calculated
File E:\sysu\LiNbO3_GF_1_1_1SP.out updated
with parameters from last iteration