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