Program RAFIN ------------- File rafin.dat: -------------- B2CuO4 September 1999 TriCS 1 1 0 0 25. 1.5 Iout,Isav,ioto,idif, minimal angle base ? 0 1.1809 ref wl (ref=0=fix, ref=1=refined, keep fixed) 1 0.0 1 0.0 1 0.0 0 0.0 refine omzero ref sttzero ref chzero ref ph zero 1 11.4854 2 11.4854 1 5.6082 1 90 1 90 1 90 ref a ref b ref c ref alfa ref beta ref gamma (parameter 2 links a=b in unit cell) 2 2 0 16.89 8.32 201.79 64.58 n1 h k l stt om chi ph n1 (n1 ist just the file number for the records) 2 1 1 17.91 8.90 159.97 46.57 n2 3 2 1 24.61 12.18 172.70 52.33 n3 -3 2 1 24.34 11.14 146.56 151.86 n4 1 1 2 25.43 12.74 130.66 57.86 n5 1 -1 2 25.34 13.18 121.85 12.52 n6 -1 1 2 25.33 11.89 116.00 101.52 n7 1 0 0 hkl for test (anything) 0 1 0 0 0 1 ref=2: depending on previous value, here unit cells a=b C..... IOUT : 0/1/2 for (Short)/(Medium)/(Full) output C..... ISAV : 0/1/2 for output final results to disk (no)/([UB]+wave.l) C..... /(+cell parameters) C..... IOTO : 0/1/2 for (optimised)/(1rst couple)/(2 1rst ref.) orient. C..... ref. C..... IDIF : 0/1 for Theta & Omega (not coupled)/(coupled) Juerg Schefer 9/9/99 2. Execution ------------ del rafin.lis delete previous output-file if present del rafin.tmp delete previous dump-file if present rafin > rafin.lis run RAFIN (no further interaction required) input-file: always rafin.dat output-file: rafin.lis to print: vppq -dest=psw25 -device=printer rafin.lis 3. Results (other input example) -------------------------------- h k l sttobs sttcalc diff omegao omegac diff chi-obs chicalc diff -8.0 2.0 1.0 63.870 63.755 0.115 31.950 32.061 -0.111 117.020 116.468 0.5 -179.857 -10.0 -1.0 0.0 73.650 73.376 0.274 32.230 32.230 0.000 99.570 99.570 0.0 155.250 OR1 0.0 6.0 4.0 104.740 104.498 0.242 31.950 32.020 -0.070 -179.730 -180.326 0.5 -179.906 OR2 ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.2306 0.0891 (most important) 0.3794 0FINAL ORIENTATION [UB] MATRIX -0.0005856 0.0911238 0.1816287 0.0012146 0.1452366 -0.1139359 -0.0996267 0.0012350 -0.0024567 SUMMARY OF ZERO OFFSETS FIXED or REFINED and defined as follows : VALUE(true) = VAL(obs) -ZERO The offsets to be introduced in the parameter file of L.S.D. or M.A.D. via commande "ZER" of 1rst level "PAR" are : the previous "ZER" offsets *** PLUS *** the new values (below) 2THETA offset = -0.282 deg OMEGA offset = -0.116 deg CHI offset = -0.299 deg 0 DIFFRACTION ANGLES FOR CENTERED REFLECTIONS. *** Without zero shifts *** Input in SICS: (assumed softzeroes were 0 before, otherwise add) ************** stt softzero .282 om softzero .116 ch softzero .299 hkl lambda 1.1809 hkl setub -0.0005856 0.0911238 0.1816287 0.0012146 0.1452366 -0.1139359 -0.0996267 0.0012350 -0.0024567 will be written in the future to rafin.ub (ask Juerg Schefer, 5.12.2005) 4. Manual --------- Missing Juerg Schefer 9/9/05