peakref
peakref (version 1.3 2007090500) started on fagot at 19-Sep-2007 21:35:40
Peakref>
rmat i1
RMAT 1 i1
RMAT DMAT
-0.0150440 0.0024481 0.0035606 -58.5819511 -4.1698394 -19.8031235
-0.0020196 0.0070866 -0.0046011 3.4210632 88.8299637 -41.4602890
-0.0055684 -0.0087342 -0.0095642 30.9829845 -78.6933899 -55.1646538
Determinant: 0.1842967E-05 542603.4
Cell: 61.97900 98.08884 100.97393 117.6556 93.6139 87.6411 V= 542603.38
Sigma 0.2047 0.6359 0.5404 0.094 0.189 0.202 Volume 470.81
Bravais=P pg=-1
rotaxis -0.00173 -0.97637 0.21611 rotang -160.94333
Matrix 1 initial orx and ory shift set to 0.00216
Peakref>
pk i1
ReadPkData: 965 lines from i1.pk
805 reflections. 17 experiments.
Peakref>
status
Reind: no reflections changed indices. matrix 1: 805 reflections.
SetMM 1.0: 303 out of position. 805 reflections (502 allowed)
Calculating initial residues.
Rmat 1 setting constraints to triclinic.
Fixing xtalz
One matrix. 805 reflections. (forbidden mm:303 total:303) Used: 502 mm 502 rot
ref current previous change initial change shift
====================================================================
a No 61.97900 61.97900 0.30989
b No 98.08884 98.08884 0.49044
c No 100.97393 100.97393 0.50487
alpha No 117.65560 117.65560 1.00000
beta No 93.61387 93.61387 1.00000
gamma No 87.64109 87.64109 1.00000
orx No -0.00173 -0.00173 0.00216
ory No -0.97637 -0.97637 0.00216
ora No -160.94333 -160.94333 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 542603.50 542603.50 0.00 542603.50 0.00
====================================================================
resmm 0.53763 0.53763 0.00000 0.53763 0.00000 502
resrot 0.00721 0.00721 0.00000 0.00721 0.00000 502
res 0.54484 0.54484 0.00000 0.54484 0.00000
====
Note the bad residue
Peakref>
go3
Refining 2 parameters
14 iterations. residue 0.38911 ====
Refining 2 parameters
one iteration. residue 0.38909 ====
Refining 2 parameters
no iterations. residue 0.38909
One matrix. 805 reflections. (forbidden mm:303 total:303) Used: 502 mm 502 rot
ref current previous change initial change shift
=====================================================================
a No 61.97900 61.97900 0.30989
b No 98.08884 98.08884 0.49044
c No 100.97393 100.97393 0.50487
alpha No 117.65560 117.65560 1.00000
beta No 93.61387 93.61387 1.00000
gamma No 87.64109 87.64109 1.00000
orx No -0.00173 -0.00173 0.00216
ory No -0.97637 -0.97637 0.00216
ora No -160.94333 -160.94333 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.02232 0.02232 0.00000 0.00000 0.02232 0.10000
zerover Yes 0.48558 0.48558 0.00000 0.00000 0.48558 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 542603.50 542603.50 0.00 542603.50 0.00
=====================================================================
resmm 0.38188 0.38188 0.00000 0.53763 -0.15575 502
resrot 0.00721 0.00721 0.00000 0.00721 0.00000 502
res 0.38909 0.38909 0.00000 0.54484 -0.15575
Residue improved, but not good enough:
Peakref>
free rmat
Peakref>
go3
Refining 11 parameters Amoeba exceeding maximum(500) iterations.
500 iterations. residue 0.10288 ====
Refining 11 parameters
458 iterations. residue 0.06885 ====
Refining 11 parameters Amoeba exceeding maximum(500) iterations.
500 iterations. residue 0.05709 ====
One matrix. 805 reflections. (forbidden mm:303 total:303) Used: 502 mm 502 rot
ref current previous change initial change shift
=======================================================================
a Yes 59.10359 58.59214 0.51145 61.97900 -2.87541 0.30989
b Yes 102.76154 102.42461 0.33692 98.08884 4.67269 0.49044
c Yes 102.81837 102.75870 0.05967 100.97393 1.84444 0.50487
alpha Yes 119.96165 119.88969 0.07196 117.65560 2.30605 1.00000
beta Yes 90.05687 90.36498 -0.30812 93.61387 -3.55701 1.00000
gamma Yes 89.90788 89.27267 0.63520 87.64109 2.26678 1.00000
orx Yes -0.01604 -0.01917 0.00312 -0.00173 -0.01431 0.00216
ory Yes -0.97637 -0.97645 0.00008 -0.97637 -0.00001 0.00216
ora Yes -160.34219 -160.25787 -0.08433 -160.94333 0.60114 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.06376 0.07728 -0.01352 0.00000 0.06376 0.10000
zerover Yes 1.23560 1.23580 -0.00019 0.00000 1.23560 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 541019.38 534613.25 6406.12 542603.50 -1584.12
=======================================================================
resmm 0.05595 0.05684 -0.00089 0.53763 -0.48168 502
resrot 0.00114 0.01201 -0.01087 0.00721 -0.00606 502
res 0.05709 0.06885 -0.01176 0.54484 -0.48775
Bingo. But note the remark Amoeba exceeding maximum(500) iterations.
So one more:
Peakref>
go3
Refining 11 parameters
124 iterations. residue 0.05706 ====
Refining 11 parameters
103 iterations. residue 0.05714
Refining 11 parameters
68 iterations. residue 0.05719
One matrix. 805 reflections. (forbidden mm:303 total:303) Used: 502 mm 502 rot
ref current previous change initial change shift
=======================================================================
a Yes 59.12978 59.12638 0.00340 61.97900 -2.84922 0.30989
b Yes 102.69930 102.70751 -0.00821 98.08884 4.61046 0.49044
c Yes 102.79929 102.80306 -0.00378 100.97393 1.82536 0.50487
alpha Yes 119.94190 119.94716 -0.00526 117.65560 2.28630 1.00000
beta Yes 90.07785 90.06970 0.00815 93.61387 -3.53602 1.00000
gamma Yes 89.88083 89.88644 -0.00561 87.64109 2.23974 1.00000
orx Yes -0.01577 -0.01579 0.00002 -0.00173 -0.01404 0.00216
ory Yes -0.97638 -0.97638 0.00000 -0.97637 -0.00001 0.00216
ora Yes -160.34637 -160.34589 -0.00049 -160.94333 0.59696 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.06039 0.05916 0.00123 0.00000 0.06039 0.10000
zerover Yes 1.22478 1.22616 -0.00138 0.00000 1.22478 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 540938.06 540941.56 -3.50 542603.50 -1665.44
=======================================================================
resmm 0.05597 0.05592 0.00004 0.53763 -0.48166 502
resrot 0.00122 0.00122 0.00000 0.00721 -0.00599 502
res 0.05719 0.05714 0.00004 0.54484 -0.48765
The detector has shifted considerably.
Peakref>
save detalign.vic
WARNING: renaming existing file detalign.vic into detalign.vic.~1~
Created detalign.vic
Peakref>
savermat i1r
initial new
-0.0150440 0.0024481 0.0035606 -0.0159201 0.0028016 0.0036124
-0.0020196 0.0070866 -0.0046011 -0.0007546 0.0065336 -0.0046457
-0.0055684 -0.0087342 -0.0095642 -0.0056564 -0.0087025 -0.0095599
Determinant: 0.1842967E-05 0.1848641E-05
SameRmat=false
Created i1r.rmat
Peakref>
exit
peakref ended at 19-Sep-2007 21:35:42 CPU time used 00:00:02