peakref
peakref (version 1.3 2007090500) started on fagot at 19-Sep-2007 23:47:37
Peakref>
rmat ../first
no *.rmat in current directory
RMAT 1 first
RMAT DMAT
0.0008068 0.0036088 0.0159178 -10.5550470 -93.5390015 41.4606171
-0.0111638 -0.0046453 0.0007132 33.9133377 9.9089050 -96.6002655
-0.0008619 -0.0095615 0.0056614 55.6690826 2.4945667 19.7992554
Determinant: 0.1845529E-05 541850.2
Cell: 102.85882 102.85870 59.13781 89.9997 90.0004 119.9998 V= 541850.19
Bravais=P pg=-3
rotaxis 0.55397 -0.33357 0.76279 rotang -126.21414
Matrix 1 initial orx and ory shift set to 0.00763
Peakref>
pk final
8609 hkl2 records ignored ReadPkData: 30916 lines from final.pk
22012 reflections. 2 experiments.
detzero: 32 equal records.
detrot: 32 equal records.
Peakref>
status
Reind: No indexing of hkl data.
SetRot 1.0: 46 out of rot. SetWeak 0.0: one weak. 22012 reflections (21965 allowed)
Calculating initial residues.
Rmat 1 setting constraints to trigonal.
Assuming hexagonal setting
Fixing xtalz
One matrix. 22012 reflections. (forbidden rot:46 weak:1 total:47) Used: 21965 mm 21965 rot
ref current previous change initial change shift
======================================================================
a No 102.85876 102.85882 0.51429
b Con 102.85876 102.85870 0.51429
c No 59.13781 59.13781 0.29569
alpha Fix 90.00000 89.99972 1.00000
beta Fix 90.00000 90.00037 1.00000
gamma Fix 120.00000 119.99981 1.00000
orx No 0.55397 0.55397 0.00763
ory No -0.33357 -0.33357 0.00763
ora No -126.21414 -126.21414 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 541849.06 541850.31 -1.25 541850.31 -1.25
======================================================================
resmm 0.22989 0.22983 0.00006 0.22983 0.00006 21965
resrot 0.17418 0.17423 -0.00006 0.17423 -0.00006 21965
res 0.40406 0.40406 0.00000 0.40406 0.00000
====
Peakref>
go3
Refining 2 parameters
6 iterations. residue 0.40384 ====
Refining 2 parameters
2 iterations. residue 0.40387
Refining 2 parameters
no iterations. residue 0.40387
One matrix. 22012 reflections. (forbidden rot:46 weak:1 total:47) Used: 21965 mm 21965 rot
ref current previous change initial change shift
=====================================================================
a No 102.85876 102.85882 0.51429
b Con 102.85876 102.85870 0.51429
c No 59.13781 59.13781 0.29569
alpha Fix 90.00000 89.99972 1.00000
beta Fix 90.00000 90.00037 1.00000
gamma Fix 120.00000 119.99981 1.00000
orx No 0.55397 0.55397 0.00763
ory No -0.33357 -0.33357 0.00763
ora No -126.21414 -126.21414 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.00678 0.00678 0.00000 0.00000 0.00678 0.10000
zerover Yes -0.00168 -0.00168 0.00000 0.00000 -0.00168 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 541849.06 541849.06 0.00 541850.31 -1.25
=====================================================================
resmm 0.22970 0.22970 0.00000 0.22983 -0.00013 21965
resrot 0.17418 0.17418 0.00000 0.17423 -0.00006 21965
res 0.40387 0.40387 0.00000 0.40406 -0.00019
Peakref>
free rmat
b constrained to [a]. alpha remains fixed. beta remains fixed. gamma remains fixed.
Peakref>
go3
Refining 7 parameters
102 iterations. residue 0.30924 ====
Refining 7 parameters
40 iterations. residue 0.3093
Refining 7 parameters
26 iterations. residue 0.30917 ====
One matrix. 22012 reflections. (forbidden rot:46 weak:1 total:47) Used: 21965 mm 21965 rot
ref current previous change initial change shift
=======================================================================
a Yes 102.85741 102.85638 0.00104 102.85882 -0.00140 0.51429
b Con 102.85741 102.85870 0.51429
c Yes 59.13318 59.13147 0.00171 59.13781 -0.00463 0.29569
alpha Fix 90.00000 89.99972 1.00000
beta Fix 90.00000 90.00037 1.00000
gamma Fix 120.00000 119.99981 1.00000
orx Yes 0.55308 0.55308 0.00000 0.55397 -0.00089 0.00763
ory Yes -0.33317 -0.33317 0.00000 -0.33357 0.00040 0.00763
ora Yes -126.15091 -126.15577 0.00486 -126.21414 0.06323 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.01693 0.01283 0.00410 0.00000 0.01693 0.10000
zerover Yes 0.00415 0.00415 0.00000 0.00000 0.00415 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 541792.50 541766.00 26.50 541850.31 -57.81
=======================================================================
resmm 0.14068 0.14098 -0.00030 0.22983 -0.08915 21965
resrot 0.16849 0.16831 0.00018 0.17423 -0.00574 21965
res 0.30917 0.30930 -0.00012 0.40406 -0.09489
Peakref>
expert on
Peakref>
free detrot
Peakref>
go3
Refining 10 parameters
259 iterations. residue 0.27232 ====
Refining 10 parameters
107 iterations. residue 0.26604 ====
Refining 10 parameters
30 iterations. residue 0.26576 ====
One matrix. 22012 reflections. (forbidden rot:46 weak:1 total:47) Used: 21965 mm 21965 rot
ref current previous change initial change shift
=======================================================================
a Yes 102.84861 102.84866 -0.00005 102.85882 -0.01021 0.51429
b Con 102.84861 102.85870 0.51429
c Yes 59.13780 59.13963 -0.00182 59.13781 0.00000 0.29569
alpha Fix 90.00000 89.99972 1.00000
beta Fix 90.00000 90.00037 1.00000
gamma Fix 120.00000 119.99981 1.00000
orx Yes 0.55396 0.55399 -0.00003 0.55397 -0.00001 0.00763
ory Yes -0.33602 -0.33596 -0.00006 -0.33357 -0.00245 0.00763
ora Yes -126.10622 -126.10258 -0.00363 -126.21414 0.10793 1.00000
zerodist No 0.00000 0.00000 0.10000
zerohor Yes 0.01666 0.01373 0.00292 0.00000 0.01666 0.10000
zerover Yes 0.00842 0.01067 -0.00225 0.00000 0.00842 0.10000
detrotx Yes -0.35964 -0.35660 -0.00304 0.00000 -0.35964 0.20000
detroty Yes -0.01269 -0.01011 -0.00259 0.00000 -0.01269 0.20000
detrotz Yes 0.03723 0.03119 0.00603 0.00000 0.03723 0.20000
xtalx No 0.00000 0.00000 0.10000
xtaly No 0.00000 0.00000 0.10000
xtalz Fix 0.00000 0.00000 0.10000
gonio1 No 0.00000 0.00000 0.10000
gonio2 No 0.00000 0.00000 0.10000
gonio3 Fix 0.00000 0.00000 0.10000
lambda Fix 0.84690 0.84690 0.01000
=======================================================================
Vol 541742.25 541759.38 -17.12 541850.31 -108.06
=======================================================================
resmm 0.13326 0.13359 -0.00033 0.22983 -0.09657 21965
resrot 0.13250 0.13246 0.00004 0.17423 -0.04174 21965
res 0.26576 0.26604 -0.00029 0.40406 -0.13831
Peakref>
free zerodist
Peakref>
go3
Refining 11 parameters
107 iterations. residue 0.26573 ====
Refining 11 parameters
60 iterations. residue 0.26587
Refining 11 parameters
38 iterations. residue 0.26584
One matrix. 22012 reflections. (forbidden rot:46 weak:1 total:47) Used: 21965 mm 21965 rot
ref current previous change initial change shift
=======================================================================
a Yes 102.84901 102.85105 -0.00204 102.85882 -0.00981 0.51429
b Con 102.84901 102.85870 0.51429
c Yes 59.13037 59.13267 -0.00230 59.13781 -0.00744 0.29569
alpha Fix 90.00000 89.99972 1.00000
beta Fix 90.00000 90.00037 1.00000
gamma Fix 120.00000 119.99981 1.00000
orx Yes 0.55400 0.55400 0.00000 0.55397 0.00003 0.00763
ory Yes -0.33631 -0.33630 -0.00001 -0.33357 -0.00274 0.00763
ora Yes -126.10480 -126.10568 0.00087 -126.21414 0.10934 1.00000
zerodist Yes -0.01653 -0.01507 -0.00147 0.00000 -0.01653 0.10000
zerohor Yes 0.02004 0.01805 0.00199 0.00000 0.02004 0.10000
zerover Yes 0.01200 0.01350 -0.00150 0.00000 0.01200 0.10000
detrotx Yes -0.39413 -0.39144 -0.00270 0.00000 -0.39413 0.20000
detroty Yes -0.02157 -0.02019 -0.00138 0.00000 -0.02157 0.20000
detrotz Yes 0.04620 0.04050 0.00570 0.00000 0.04620 0.20000
xtalx No 0.00000 0.00000 0.10000
xtaly No 0.00000 0.00000 0.10000
xtalz Fix 0.00000 0.00000 0.10000
gonio1 No 0.00000 0.00000 0.10000
gonio2 No 0.00000 0.00000 0.10000
gonio3 Fix 0.00000 0.00000 0.10000
lambda Fix 0.84690 0.84690 0.01000
=======================================================================
Vol 541678.25 541721.00 -42.75 541850.31 -172.06
=======================================================================
resmm 0.13332 0.13347 -0.00014 0.22983 -0.09651 21965
resrot 0.13252 0.13240 0.00012 0.17423 -0.04171 21965
res 0.26584 0.26587 -0.00002 0.40406 -0.13822
Peakref>
save ../detalign.vic
WARNING: renaming existing file ../detalign.vic into ../detalign.vic.~3~
Created ../detalign.vic
Peakref>
savermat ../second
initial new
0.0008068 0.0036088 0.0159178 0.0008050 0.0035836 0.0159349
-0.0111638 -0.0046453 0.0007132 -0.0111604 -0.0045976 0.0006858
-0.0008619 -0.0095615 0.0056614 -0.0009201 -0.0095952 0.0056228
Determinant: 0.1845529E-05 0.1846114E-05
SameRmat=false
Created ../second.rmat
Peakref>
exit
peakref ended at 19-Sep-2007 23:48:16 CPU time used 00:00:33