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Re: [sdpd] Best Cell?
DICVOL91 post-processor DVLOG v1.0 started on 20Dec00 at 12:42:09
HEXDTEST = Hexagonal 4x4x5A cell & pattern to verify orthor. V/2 deriv. lattice
10 solutions reported:
I20 Merit Volume V/V1 BL IndexProg Date Time Pedig a b c alpha beta gamma Q(A) Q(B) Q(C) Q(D) Q(E) Q(F)
20 220.8 34.646 1.00 P DICVOL91/log 20Dec00 12:42:09 Mon__1 3.4646 5.0000 2.0000 90.000 89.975 90.000 833.094 400.000 2500.000 .000 -1.260 .000
20 202.6 69.278 2.00 P DICVOL91/log 20Dec00 12:42:09 Hex__1 3.9999 3.9999 5.0000 90.000 90.000 120.000 833.383 833.383 399.995 .000 .000 833.383
20 147.5 34.636 1.00 P DICVOL91/log 20Dec00 12:42:09 Mon__3 5.3856 3.4639 1.9998 90.000 111.810 90.000 399.983 833.430 2900.928 .000 800.411 .000
20 137.6 39.513 1.14 P DICVOL91/log 20Dec00 12:42:09 Mon__4 3.9513 5.0000 2.2813 90.000 118.754 90.000 833.345 400.000 2499.999 .000 1388.681 .000
20 133.0 34.636 1.00 P DICVOL91/log 20Dec00 12:42:09 Mon__2 5.0001 3.4639 1.9998 90.000 90.003 90.000 399.984 833.430 2500.500 .000 .105 .000
20 122.8 45.553 1.31 P DICVOL91/log 20Dec00 12:42:09 Mon__5 4.1592 5.0000 2.6300 90.000 123.604 90.000 833.322 400.000 2084.111 .000 1458.730 .000
20 108.3 46.869 1.35 P DICVOL91/log 20Dec00 12:42:09 Mon__7 4.1335 5.0001 2.7058 90.000 123.060 90.000 833.245 399.984 1944.541 .000 1388.779 .000
20 97.5 69.276 2.00 P DICVOL91/log 20Dec00 12:42:09 Ort__1 4.9999 3.9999 3.4639 90.000 90.000 90.000 400.021 625.016 833.416 .000 .000 .000
20 96.9 53.086 1.53 P DICVOL91/log 20Dec00 12:42:09 Mon__6 4.0547 5.0000 3.0649 90.000 121.313 90.000 833.336 400.000 1458.495 .000 1145.925 .000
20 44.2 346.417 10.00 P DICVOL91/log 20Dec00 12:42:09 Tet__1 10.0000 10.0000 3.4642 90.000 90.000 90.000 100.001 100.001 833.286 .000 .000 .000
Elapsed time in DICVOL91 down to orthorhombic: .330 sec
Elapsed time in DICVOL91 down to monoclinic: 1.100 sec
Total elapsed time reported by DICVOL91: 1.100 sec
DVLOG run finished on 20Dec00 at 12:42:09
TAUP v3.2c run started on 20Dec00 at 12:46:42
HEXDTEST = Hexagonal 4x4x5A cell & pattern to verify orthor.
4 solutions found (using steering codes "DFG CTHO")
I20 Merit Volume V/V1 BL IndexProg Date Time Pedig a b c alpha beta gamma Q(A) Q(B) Q(C) Q(D) Q(E) Q(F)
20 167.46 34.639 1.00 P TAUPv3.2c 20Dec00 12:46:43 Ort__1 1.9997 3.4644 5.0000 90.000 90.000 90.000 2500.7650 833.2081 399.9922 .0000 .0000 .0000
20 85.67 69.277 2.00 P TAUPv3.2c 20Dec00 12:46:43 Hex__1 3.9999 3.9999 5.0000 90.000 90.000 120.000 833.3951 833.3951 399.9933 .0000 .0000 833.3950
20 44.03 346.409 10.00 P TAUPv3.2c 20Dec00 12:46:43 Tet__2 9.9995 9.9995 3.4645 90.000 90.000 90.000 100.0105 100.0105 833.1631 .0000 .0000 .0000
20 27.51 734.827 21.21 P TAUPv3.2c 20Dec00 12:46:43 Tet__1 7.7467 7.7467 12.2447 90.000 90.000 90.000 166.6337 166.6337 66.6967 .0000 .0000 .0000
TAUP v3.2c run finished on 20Dec00 at 12:46:43 (Elapsed time: .94 sec)
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