*** rafin *** version : A.Filhol 17-Mar-1987 (max. data no :1000) 0 9-Aug-05 17:27:35 Parameter file : rafin.dat 0------------------------------------ TITLE ------------------------------------- HoNi2B2C -------------------------------------------------------------------------------- 00/1/2 for (short)/(medium)/(full) output type : 1 0/1/2 for save (no)/([UB])/([UB] & cell parameters) : 1 0/1/2 for ori.ref. (optimised)/(1rst couple)/(2 1rst ref.) : 1 0/1 for theta-omega coupled (no)/(yes) : 0 Min.angle between ORIENTING ref. : 5.00 Max.discrepency between OBS.&CAL. angles : 10.00 Max.number of cycles : 4 0/1 for (NO)/(YES) convergeance tests : 0 Magnitude of finit increase : 0.005 0WAVELENGTH 0 1.1781 angstroms 0ZERO PARAMETER SETTINGS : K2TH = 0 2THETA = 0.0000 deg KOME = 0 OMEGA = 0.0000 deg KCHI = 0 CHI = 0.0000 deg 0CELL DIMS 0 3.5100 0 3.5100 0 10.5300 ANGLES 0 90.0000 0 90.0000 0 90.0000 0########## "4-CIRCLE GEOMETRY" ########## H K L 2THETA OMEGA CHI PHI --------------------------------------------------------------- Reflections from file : rafin.dat --------------------------------------- 0.0 0.0 3.0 19.3400 147.2180 180.0000 0.0000 2.0 0.0 0.0 39.5700 67.1650 180.0000 0.0000 0TOTAL NUMBER OF INPUT REFLECTIONS : 2 Orienting Ref. 1 0.0 0.0 3.0 Orienting Ref. 2 2.0 0.0 0.0 ANGLE : 90.0000 PARAMETER 1 =1ST.ORIENT.REFL.DIAL1 0.0000 degres PARAMETER 2 =1ST.ORIENT.REFL.DIAL2 0.0000 degres PARAMETER 3 =1ST.ORIENT.REFL.DIAL3 0.0000 degres 0CYCLE : 0 ------------ H K L 2THETA OMEGA CHI obs cal diff obs cal diff obs cal diff Warning PSI ------------------------------------------------------------------------------------------------------------------------------------ 0.0 0.0 3.0 19.340 19.322 0.018 147.218 147.218 0.000 180.000 180.000 0.0 180.000 OR1 2.0 0.0 0.0 39.570 39.223 0.347 67.165 67.168 -0.003 180.000 180.000 0.0 180.000 OR2 ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.1824 0.0017 0.0000 SUMS 3.67675E-05 AVDEV 2.475E-03 DET = 2.284419E-10 DELPS : 9.208E-06 1.701E-03 0.000E+00 0NEWPARMS : 9.208E-06 1.701E-03 0.000E+00 0CYCLE : 1 ------------ H K L 2THETA OMEGA CHI obs cal diff obs cal diff obs cal diff Warning PSI ------------------------------------------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.1824 0.0017 0.0000 SUMS 3.67675E-05 3.67658E-05 AVDEV 2.475E-03 2.475E-03 DET = 2.269803E-10 DELPS : -9.225E-06 4.154E-06 0.000E+00 0NEWPARMS : -1.711E-08 1.705E-03 0.000E+00 0CYCLE : 2 ------------ H K L 2THETA OMEGA CHI obs cal diff obs cal diff obs cal diff Warning PSI ------------------------------------------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.1824 0.0017 0.0000 SUMS 3.67675E-05 3.67658E-05 3.67658E-05 AVDEV 2.475E-03 2.475E-03 2.475E-03 DET = 2.296936E-10 DELPS : 9.208E-06 1.846E-06 0.000E+00 0NEWPARMS : 9.191E-06 1.707E-03 0.000E+00 0CYCLE : 3 ------------ H K L 2THETA OMEGA CHI obs cal diff obs cal diff obs cal diff Warning PSI ------------------------------------------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.1824 0.0017 0.0000 SUMS 3.67675E-05 3.67658E-05 3.67658E-05 3.67658E-05 AVDEV 2.475E-03 2.475E-03 2.475E-03 2.475E-03 DET = 2.276012E-10 DELPS : -9.225E-06 -1.025E-05 0.000E+00 0NEWPARMS : -3.434E-08 1.697E-03 0.000E+00 0RESULTS AT THE END OF THE LAST CYCLE (no : 4) ------------------------------------------------ H K L 2THETA OMEGA CHI obs cal diff obs cal diff obs cal diff Warning PSI ------------------------------------------------------------------------------------------------------------------------------------ 0.0 0.0 3.0 19.340 19.322 0.018 147.218 147.216 0.002 180.000 180.000 0.0 180.000 OR1 2.0 0.0 0.0 39.570 39.223 0.347 67.165 67.167 -0.002 180.000 180.000 0.0 180.000 OR2 ------------------------------------------------------------------------------------------------------------------------------------ Mean abs(DEV.) (no *false* ref.): 0.1824 0.0017 0.0000 0-------------------------------------------------------------------------- 0PARAMETER VALUE (ST.DEV.) CORRELATIONS 1 = -3.434E-08( 1.355E-01) 1.00 0.00 0.00 2 = 1.697E-03( 1.418E-01) 0.00 1.00 0.00 3 = 0.000E+00( 1.480E-01) 0.00 0.00 1.00 0-------------------------------------------------------------------------- 0FINAL ORIENTATION [UB] MATRIX -0.1922735 0.0000000 0.0700786 0.2102358 0.0000000 0.0640912 0.0000000 0.2849003 0.0000000 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 = 0.000 deg RESTRICTED OMEGA offset = 0.000 deg RESTRICTED CHI offset = 0.000 deg RESTRICTED 0 DIFFRACTION ANGLES FOR CENTERED REFLECTIONS. *** Without zero shifts *** H K L 2THETA OMEGA CHI PHI --------------------------------------------------------------- 0.0 0.0 3.0 19.3222 9.6611 0.0000 42.4448 2.0 0.0 0.0 39.2230 19.6115 0.0000 132.4448 0====================================================================== 0DIRECT CELL 3.5100 3.5100 10.5300 90.0000 90.0000 90.0000 0RECIP. CELL 0.284900 0.284900 0.094967 90.0000 90.0000 90.0000 0DIRECT VOLUME 129.7307 0====================================================================== H K L 2THETA OMEGA CHI PHI --------------------------------------------------------------- 0STOP : @@@ SALUT! A LA PROCHAINE! @@@