peakref
peakref (version 1.3 2007090500) started on fagot at 19-Sep-2007 22:33:23
Peakref>
rmat i1rc
RMAT 1 i1rc
RMAT DMAT
0.0008108 0.0036124 0.0159201 -10.3124132 -93.3804474 41.4821320
-0.0111793 -0.0046457 0.0007546 33.8558464 9.8645477 -96.6042480
-0.0008574 -0.0095599 0.0056564 55.6567116 2.5174572 19.8076305
Determinant: 0.1848650E-05 540935.4
Cell: 102.69869 102.83923 59.12994 90.0411 89.8809 119.9807 V= 540935.38
Bravais=P pg=-3
rotaxis 0.55486 -0.33278 0.76249 rotang -126.1488
Matrix 1 initial orx and ory shift set to 0.00762
Peakref>
pk i1
ReadPkData: 965 lines from i1.pk
805 reflections. 17 experiments.
Peakref>
maxmismm 5 maxmisrot 5
Peakref>
status
Reind: no reflections changed indices. matrix 1: 805 reflections.
Calculating initial residues.
Rmat 1 setting constraints to trigonal.
Assuming hexagonal setting
Fixing xtalz
One matrix. 805 reflections. Used: 805 mm 805 rot
ref current previous change initial change shift
====================================================================
a No 102.76897 102.69869 0.51349
b Con 102.76897 102.83923 0.51420
c No 59.12994 59.12994 0.29565
alpha Fix 90.00000 90.04110 1.00000
beta Fix 90.00000 89.88087 1.00000
gamma Fix 120.00000 119.98067 1.00000
orx No 0.55486 0.55486 0.00762
ory No -0.33278 -0.33278 0.00762
ora No -126.14880 -126.14880 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.00000 0.00000 0.00000 0.00000 0.00000 0.10000
zerover Yes 0.00000 0.00000 0.00000 0.00000 0.00000 0.10000
xtalx No 0.00000 0.00000 0.10000
xtaly No 0.00000 0.00000 0.10000
xtalz Fix 0.00000 0.00000 0.10000
====================================================================
Vol 540831.62 540935.19 -103.56 540935.19 -103.56
====================================================================
resmm 1.24409 1.23797 0.00612 1.23797 0.00612 805
resrot 0.00616 0.00134 0.00482 0.00134 0.00482 805
res 1.25025 1.23931 0.01094 1.23931 0.01094
====
Peakref>
go3
Refining 2 parameters
21 iterations. residue 0.10506 ====
Refining 2 parameters
6 iterations. residue 0.10507
Refining 2 parameters
no iterations. residue 0.10507
One matrix. 805 reflections. Used: 805 mm 805 rot
ref current previous change initial change shift
=====================================================================
a No 102.76897 102.69869 0.51349
b Con 102.76897 102.83923 0.51420
c No 59.12994 59.12994 0.29565
alpha Fix 90.00000 90.04110 1.00000
beta Fix 90.00000 89.88087 1.00000
gamma Fix 120.00000 119.98067 1.00000
orx No 0.55486 0.55486 0.00762
ory No -0.33278 -0.33278 0.00762
ora No -126.14880 -126.14880 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.04970 0.04970 0.00000 0.00000 0.04970 0.10000
zerover Yes 1.23140 1.23140 0.00000 0.00000 1.23140 0.10000
xtalx No 0.00000 0.00000 0.10000
xtaly No 0.00000 0.00000 0.10000
xtalz Fix 0.00000 0.00000 0.10000
=====================================================================
Vol 540831.62 540831.62 0.00 540935.19 -103.56
=====================================================================
resmm 0.09891 0.09891 0.00000 1.23797 -1.13906 805
resrot 0.00616 0.00616 0.00000 0.00134 0.00482 805
res 0.10507 0.10507 0.00000 1.23931 -1.13424
Peakref>
free rmat
b constrained to [a]. alpha remains fixed. beta remains fixed. gamma remains fixed.
Peakref>
go3
Refining 7 parameters
79 iterations. residue 0.07107 ====
Refining 7 parameters
54 iterations. residue 0.07092 ====
Refining 7 parameters
31 iterations. residue 0.07097
One matrix. 805 reflections. Used: 805 mm 805 rot
ref current previous change initial change shift
=======================================================================
a Yes 102.85867 102.85870 -0.00002 102.69869 0.15998 0.51349
b Con 102.85867 102.83923 0.51420
c Yes 59.13782 59.14083 -0.00301 59.12994 0.00788 0.29565
alpha Fix 90.00000 90.04110 1.00000
beta Fix 90.00000 89.88087 1.00000
gamma Fix 120.00000 119.98067 1.00000
orx Yes 0.55397 0.55400 -0.00003 0.55486 -0.00089 0.00762
ory Yes -0.33357 -0.33357 0.00000 -0.33278 -0.00079 0.00762
ora Yes -126.21416 -126.21481 0.00066 -126.14880 -0.06535 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.06502 0.06722 -0.00220 0.00000 0.06502 0.10000
zerover Yes 1.24064 1.24191 -0.00127 0.00000 1.24064 0.10000
xtalx No 0.00000 0.00000 0.10000
xtaly No 0.00000 0.00000 0.10000
xtalz Fix 0.00000 0.00000 0.10000
=======================================================================
Vol 541848.44 541876.31 -27.88 540935.19 913.25
=======================================================================
resmm 0.06992 0.06986 0.00006 1.23797 -1.16805 805
resrot 0.00105 0.00106 -0.00001 0.00134 -0.00029 805
res 0.07097 0.07092 0.00004 1.23931 -1.16834
Peakref>
save detalign.vic
WARNING: renaming existing file detalign.vic into detalign.vic.~2~
Created detalign.vic
Peakref>
savermat first
initial new
0.0008108 0.0036124 0.0159201 0.0008068 0.0036088 0.0159178
-0.0111793 -0.0046457 0.0007546 -0.0111638 -0.0046453 0.0007132
-0.0008574 -0.0095599 0.0056564 -0.0008619 -0.0095615 0.0056614
Determinant: 0.1848650E-05 0.1845535E-05
SameRmat=false
Created first.rmat
Peakref>
exit
peakref ended at 19-Sep-2007 22:33:24 CPU time used 00:00:01