From 6aac864c2abd603d8e79047ba0e5d17f9044c5f6 Mon Sep 17 00:00:00 2001 From: Giovanni Pizzi Date: Sun, 2 Apr 2017 22:13:55 +0200 Subject: [PATCH 1/5] Added a test that is currently crashing with sigsegv --- test-suite/tests/jobconfig | 8 + .../benzene.amn | 227 +++++ .../benzene.eig | 15 + .../benzene.mmn | 906 ++++++++++++++++++ .../benzene.win | 90 ++ 5 files changed, 1246 insertions(+) create mode 100644 test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn create mode 100644 test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.eig create mode 100644 test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn create mode 100644 test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 6c8b5ce73..dfa84b485 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -112,6 +112,14 @@ output = benzene.wout # This is a gamma-only test, can only run in serial max_nprocs = 0 +# Benzene, valence bands - in hexagonal cell +[testw90_benzene_gamma_val_hexcell/] +program = WANNIER90_WOUT_OK +inputs_args = ('benzene.win', '') +output = benzene.wout +# This is a gamma-only test, can only run in serial +max_nprocs = 0 + # Test of disentanglement in spheres in k-space [testw90_lavo3_dissphere/] program = WANNIER90_WOUT_OK diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn new file mode 100644 index 000000000..dc1795a43 --- /dev/null +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn @@ -0,0 +1,227 @@ + Created on 2Apr2017 at 20:37:27 + 15 1 15 + 1 1 1 0.275811314789 0.000000000000 + 2 1 1 -0.209388960107 0.000000000000 + 3 1 1 -0.130787527533 0.000000000000 + 4 1 1 0.105559017138 0.000000000000 + 5 1 1 0.054194566915 0.000000000000 + 6 1 1 0.027634915941 0.000000000000 + 7 1 1 -0.006533782945 0.000000000000 + 8 1 1 -0.049816100368 0.000000000000 + 9 1 1 0.002596834996 0.000000000000 + 10 1 1 0.000834778624 0.000000000000 + 11 1 1 0.293543013177 0.000000000000 + 12 1 1 -0.013752802639 0.000000000000 + 13 1 1 0.020599928382 0.000000000000 + 14 1 1 0.177103527475 0.000000000000 + 15 1 1 0.222312312494 0.000000000000 + 1 2 1 0.001341864195 0.000000000000 + 2 2 1 0.000409121074 0.000000000000 + 3 2 1 -0.002171001638 0.000000000000 + 4 2 1 -0.000950902195 0.000000000000 + 5 2 1 -0.001993814775 0.000000000000 + 6 2 1 0.003127697084 0.000000000000 + 7 2 1 0.001196284814 0.000000000000 + 8 2 1 0.000928099588 0.000000000000 + 9 2 1 0.000768575164 0.000000000000 + 10 2 1 -0.003939176677 0.000000000000 + 11 2 1 0.004356315274 0.000000000000 + 12 2 1 -0.002145652249 0.000000000000 + 13 2 1 0.002131170778 0.000000000000 + 14 2 1 0.007300089718 0.000000000000 + 15 2 1 -0.002147984028 0.000000000000 + 1 3 1 0.001024768707 0.000000000000 + 2 3 1 0.000208643791 0.000000000000 + 3 3 1 -0.000146963619 0.000000000000 + 4 3 1 0.000407361892 0.000000000000 + 5 3 1 -0.000244512906 0.000000000000 + 6 3 1 0.004263395047 0.000000000000 + 7 3 1 -0.000000864887 0.000000000000 + 8 3 1 0.001745446029 0.000000000000 + 9 3 1 0.000497380649 0.000000000000 + 10 3 1 -0.000358516168 0.000000000000 + 11 3 1 -0.002303135819 0.000000000000 + 12 3 1 -0.000430834428 0.000000000000 + 13 3 1 -0.000635833151 0.000000000000 + 14 3 1 -0.000252288695 0.000000000000 + 15 3 1 0.000463186710 0.000000000000 + 1 4 1 0.002291344036 0.000000000000 + 2 4 1 0.002572689339 0.000000000000 + 3 4 1 0.001373640193 0.000000000000 + 4 4 1 0.003389067214 0.000000000000 + 5 4 1 0.001354653199 0.000000000000 + 6 4 1 0.008044287248 0.000000000000 + 7 4 1 0.000321176394 0.000000000000 + 8 4 1 0.003186013828 0.000000000000 + 9 4 1 0.005742352030 0.000000000000 + 10 4 1 0.003000359494 0.000000000000 + 11 4 1 -0.003326125533 0.000000000000 + 12 4 1 0.000931585549 0.000000000000 + 13 4 1 -0.004618314009 0.000000000000 + 14 4 1 0.002265056183 0.000000000000 + 15 4 1 0.003349961215 0.000000000000 + 1 5 1 0.006881501639 0.000000000000 + 2 5 1 0.005720250796 0.000000000000 + 3 5 1 -0.008185226254 0.000000000000 + 4 5 1 -0.015199149012 0.000000000000 + 5 5 1 -0.007905268173 0.000000000000 + 6 5 1 0.020865657056 0.000000000000 + 7 5 1 0.013450365078 0.000000000000 + 8 5 1 -0.001996919424 0.000000000000 + 9 5 1 0.011874686776 0.000000000000 + 10 5 1 -0.018215036307 0.000000000000 + 11 5 1 -0.008048497970 0.000000000000 + 12 5 1 -0.015789017770 0.000000000000 + 13 5 1 0.028816001302 0.000000000000 + 14 5 1 -0.008249143742 0.000000000000 + 15 5 1 0.007520114512 0.000000000000 + 1 6 1 0.005634204956 0.000000000000 + 2 6 1 -0.003220481928 0.000000000000 + 3 6 1 0.008857206239 0.000000000000 + 4 6 1 -0.007251550872 0.000000000000 + 5 6 1 -0.007718073460 0.000000000000 + 6 6 1 0.013082155477 0.000000000000 + 7 6 1 -0.009100434155 0.000000000000 + 8 6 1 -0.002399860671 0.000000000000 + 9 6 1 -0.006242042200 0.000000000000 + 10 6 1 0.015940893566 0.000000000000 + 11 6 1 -0.011333297947 0.000000000000 + 12 6 1 -0.008685699118 0.000000000000 + 13 6 1 0.013861171319 0.000000000000 + 14 6 1 0.017406075962 0.000000000000 + 15 6 1 -0.008425749048 0.000000000000 + 1 7 1 0.000694200106 0.000000000000 + 2 7 1 0.000209922945 0.000000000000 + 3 7 1 -0.000441123575 0.000000000000 + 4 7 1 -0.000252932741 0.000000000000 + 5 7 1 0.001180679024 0.000000000000 + 6 7 1 0.002766877686 0.000000000000 + 7 7 1 -0.000087520181 0.000000000000 + 8 7 1 -0.001050259947 0.000000000000 + 9 7 1 0.000465480969 0.000000000000 + 10 7 1 -0.001064420003 0.000000000000 + 11 7 1 0.002162670310 0.000000000000 + 12 7 1 0.002357852840 0.000000000000 + 13 7 1 0.000166808763 0.000000000000 + 14 7 1 0.001287326836 0.000000000000 + 15 7 1 -0.000733521106 0.000000000000 + 1 8 1 0.007897312585 0.000000000000 + 2 8 1 0.009142995183 0.000000000000 + 3 8 1 -0.000262478257 0.000000000000 + 4 8 1 -0.001090414434 0.000000000000 + 5 8 1 0.021217497314 0.000000000000 + 6 8 1 0.025558216581 0.000000000000 + 7 8 1 -0.013598839154 0.000000000000 + 8 8 1 -0.000372334333 0.000000000000 + 9 8 1 0.020892025537 0.000000000000 + 10 8 1 -0.000701515930 0.000000000000 + 11 8 1 -0.005745266778 0.000000000000 + 12 8 1 0.042704528450 0.000000000000 + 13 8 1 -0.000590564903 0.000000000000 + 14 8 1 0.000503110283 0.000000000000 + 15 8 1 0.006205841950 0.000000000000 + 1 9 1 0.016574729830 0.000000000000 + 2 9 1 0.017219213087 0.000000000000 + 3 9 1 -0.019328715766 0.000000000000 + 4 9 1 -0.023332711726 0.000000000000 + 5 9 1 -0.004460909256 0.000000000000 + 6 9 1 0.027210239526 0.000000000000 + 7 9 1 0.017650969067 0.000000000000 + 8 9 1 -0.007003478580 0.000000000000 + 9 9 1 0.021721632334 0.000000000000 + 10 9 1 -0.027167845968 0.000000000000 + 11 9 1 0.030282304502 0.000000000000 + 12 9 1 -0.010623572224 0.000000000000 + 13 9 1 0.022487354394 0.000000000000 + 14 9 1 0.032182170203 0.000000000000 + 15 9 1 -0.036289498256 0.000000000000 + 1 10 1 0.061413164768 0.000000000000 + 2 10 1 -0.083910123009 0.000000000000 + 3 10 1 0.039013553191 0.000000000000 + 4 10 1 -0.058346065013 0.000000000000 + 5 10 1 0.050097515371 0.000000000000 + 6 10 1 0.081251102171 0.000000000000 + 7 10 1 0.021002543067 0.000000000000 + 8 10 1 0.038940996491 0.000000000000 + 9 10 1 -0.083831967768 0.000000000000 + 10 10 1 0.036030787790 0.000000000000 + 11 10 1 -0.074721812746 0.000000000000 + 12 10 1 0.031071894680 0.000000000000 + 13 10 1 0.009932684109 0.000000000000 + 14 10 1 0.035132436504 0.000000000000 + 15 10 1 -0.105267681703 0.000000000000 + 1 11 1 0.000142511638 0.000000000000 + 2 11 1 0.000179941049 0.000000000000 + 3 11 1 -0.000169410681 0.000000000000 + 4 11 1 -0.000297636997 0.000000000000 + 5 11 1 -0.000032691683 0.000000000000 + 6 11 1 0.000490136043 0.000000000000 + 7 11 1 0.000173901199 0.000000000000 + 8 11 1 -0.000131221984 0.000000000000 + 9 11 1 0.000448119676 0.000000000000 + 10 11 1 -0.000424781199 0.000000000000 + 11 11 1 0.000462979096 0.000000000000 + 12 11 1 -0.000168762285 0.000000000000 + 13 11 1 0.000606500691 0.000000000000 + 14 11 1 0.000468721284 0.000000000000 + 15 11 1 -0.000651994657 0.000000000000 + 1 12 1 0.000291282497 0.000000000000 + 2 12 1 -0.000468558982 0.000000000000 + 3 12 1 -0.000144469904 0.000000000000 + 4 12 1 0.000235191552 0.000000000000 + 5 12 1 0.000469462360 0.000000000000 + 6 12 1 0.000802138898 0.000000000000 + 7 12 1 0.000309789154 0.000000000000 + 8 12 1 -0.000219947694 0.000000000000 + 9 12 1 -0.001014180448 0.000000000000 + 10 12 1 -0.000285983065 0.000000000000 + 11 12 1 0.001264584250 0.000000000000 + 12 12 1 0.000872578702 0.000000000000 + 13 12 1 -0.000256530358 0.000000000000 + 14 12 1 0.000913080514 0.000000000000 + 15 12 1 0.002020767535 0.000000000000 + 1 13 1 0.004104993348 0.000000000000 + 2 13 1 0.002019928407 0.000000000000 + 3 13 1 0.001153793984 0.000000000000 + 4 13 1 0.000559278645 0.000000000000 + 5 13 1 0.000346248265 0.000000000000 + 6 13 1 0.001451130964 0.000000000000 + 7 13 1 0.000002738499 0.000000000000 + 8 13 1 0.000118978188 0.000000000000 + 9 13 1 0.001103581269 0.000000000000 + 10 13 1 0.000616449683 0.000000000000 + 11 13 1 0.013395092403 0.000000000000 + 12 13 1 0.000148565036 0.000000000000 + 13 13 1 -0.000277162536 0.000000000000 + 14 13 1 -0.005232874098 0.000000000000 + 15 13 1 -0.007148516150 0.000000000000 + 1 14 1 0.008321671998 0.000000000000 + 2 14 1 0.011038911293 0.000000000000 + 3 14 1 -0.003276570134 0.000000000000 + 4 14 1 -0.005331078338 0.000000000000 + 5 14 1 0.019668578850 0.000000000000 + 6 14 1 0.026578181957 0.000000000000 + 7 14 1 -0.013475358133 0.000000000000 + 8 14 1 -0.006348136047 0.000000000000 + 9 14 1 0.024675342581 0.000000000000 + 10 14 1 -0.006134481437 0.000000000000 + 11 14 1 -0.000898542638 0.000000000000 + 12 14 1 0.037529091883 0.000000000000 + 13 14 1 0.000820697517 0.000000000000 + 14 14 1 -0.000253097149 0.000000000000 + 15 14 1 0.001168698044 0.000000000000 + 1 15 1 0.000106261632 0.000000000000 + 2 15 1 -0.000020564591 0.000000000000 + 3 15 1 -0.000083953938 0.000000000000 + 4 15 1 0.000267187218 0.000000000000 + 5 15 1 -0.000163523409 0.000000000000 + 6 15 1 0.000468553429 0.000000000000 + 7 15 1 -0.000094460804 0.000000000000 + 8 15 1 0.000073638909 0.000000000000 + 9 15 1 -0.000048039358 0.000000000000 + 10 15 1 -0.000226017405 0.000000000000 + 11 15 1 0.000523319534 0.000000000000 + 12 15 1 -0.000468956875 0.000000000000 + 13 15 1 -0.000759849139 0.000000000000 + 14 15 1 0.000399895392 0.000000000000 + 15 15 1 0.000020398240 0.000000000000 diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.eig b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.eig new file mode 100644 index 000000000..f8118a35e --- /dev/null +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.eig @@ -0,0 +1,15 @@ + 1 1 -20.577131703476 + 2 1 -17.805232753380 + 3 1 -17.804474624996 + 4 1 -14.212144948284 + 5 1 -14.211915007306 + 6 1 -12.300230556694 + 7 1 -10.604849769019 + 8 1 -10.287482956257 + 9 1 -9.626357674793 + 10 1 -9.625811509993 + 11 1 -8.450052536389 + 12 1 -7.637890186861 + 13 1 -7.635791160864 + 14 1 -5.723161929118 + 15 1 -5.723112559787 diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn new file mode 100644 index 000000000..c3376dee5 --- /dev/null +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn @@ -0,0 +1,906 @@ + Created on 2Apr2017 at 20:37:28 + 15 1 4 + 1 1 0 0 1 + -0.000000004865 0.960932384000 + -0.000000001164 -0.000000056127 + 0.000000000091 0.000000011509 + -0.000000000643 0.000000014335 + 0.000000001670 -0.000000820437 + -0.000000000824 -0.003451803241 + -0.000000004574 -0.000000012133 + -0.000000000462 0.000000071409 + 0.000000000016 0.000000011703 + 0.000000000043 0.000000001186 + 0.257901615771 0.000000000213 + 0.000000004639 0.000000853521 + -0.000000000502 -0.000000019868 + -0.000000104822 0.000000000046 + 0.000000022931 -0.000000000488 + -0.000000001164 -0.000000056127 + -0.000000003789 0.962058297041 + -0.000000000290 0.000000001167 + -0.000000000253 0.000000036847 + 0.000000001367 -0.000000076067 + -0.000000000606 -0.000000071927 + -0.000000000679 0.000000235929 + 0.000000000125 -0.000000123756 + 0.000000000137 -0.001978805367 + -0.000000000028 0.000018749674 + 0.000000474145 0.000000000246 + 0.000000001212 0.000000045358 + -0.000000000162 -0.000000001498 + -0.028436784180 -0.000000000092 + -0.250611513306 -0.000000000707 + 0.000000000091 0.000000011509 + -0.000000000290 0.000000001167 + -0.000000005278 0.962056874147 + -0.000000002285 -0.000000072524 + -0.000000000299 -0.000000002934 + 0.000000000026 0.000000012343 + -0.000000000560 -0.000000031053 + 0.000000000924 -0.000001352150 + -0.000000000021 -0.000018868061 + 0.000000001469 -0.001983661196 + -0.000000167121 -0.000000000041 + 0.000000000212 0.000000016124 + 0.000000001040 -0.000000017605 + -0.250617072305 -0.000000000778 + 0.028437430534 0.000000000117 + -0.000000000643 0.000000014335 + -0.000000000253 0.000000036847 + -0.000000002285 -0.000000072524 + -0.000000003789 0.966663826489 + -0.000000000499 -0.000000021528 + -0.000000000339 -0.000000155943 + -0.000000000008 -0.000000010757 + -0.000000000098 -0.000000174772 + -0.000000000130 0.000000366059 + 0.000000000012 -0.000000012623 + 0.000000110576 -0.000000000021 + 0.000000000035 0.000184136798 + 0.000000000134 0.003299789639 + -0.000001145774 -0.000000000382 + 0.000001212146 0.000000000044 + 0.000000001670 -0.000000820437 + 0.000000001367 -0.000000076067 + -0.000000000299 -0.000000002934 + -0.000000000499 -0.000000021528 + 0.000000001152 0.966663736541 + 0.000000001102 0.000005274047 + -0.000000000544 0.000000000796 + -0.000000000197 0.000000076381 + 0.000000000124 0.000000042765 + -0.000000000025 0.000000341295 + 0.000002242131 -0.000000000154 + 0.000000000027 -0.003296207663 + -0.000000000179 0.000184188793 + -0.000000167269 -0.000000000157 + -0.000001811363 -0.000000000378 + -0.000000000824 -0.003451803241 + -0.000000000606 -0.000000071927 + 0.000000000026 0.000000012343 + -0.000000000339 -0.000000155943 + 0.000000001102 0.000005274047 + -0.000000002005 0.970183658357 + -0.000000001040 0.000000004299 + -0.000000000063 0.000000582293 + -0.000000000889 -0.000000043535 + 0.000000000087 0.000000090839 + 0.036827068365 0.000000000195 + 0.000000000425 0.000004432193 + -0.000000000030 -0.000000116345 + 0.000000281249 0.000000000096 + -0.000001133641 -0.000000000529 + -0.000000004574 -0.000000012133 + -0.000000000679 0.000000235929 + -0.000000000560 -0.000000031053 + -0.000000000008 -0.000000010757 + -0.000000000544 0.000000000796 + -0.000000001040 0.000000004299 + 0.000000000051 0.967724842655 + -0.000000000389 -0.000000001681 + -0.000000000011 -0.000007888601 + -0.000000000392 0.000000292362 + 0.000000369997 0.000000001386 + 0.000000000317 0.000000102497 + -0.000000000353 -0.000000118317 + -0.000001424021 -0.000000000237 + -0.000013964565 0.000000000190 + -0.000000000462 0.000000071409 + 0.000000000125 -0.000000123756 + 0.000000000924 -0.000001352150 + -0.000000000098 -0.000000174772 + -0.000000000197 0.000000076381 + -0.000000000063 0.000000582293 + -0.000000000389 -0.000000001681 + 0.000000000761 0.976947602369 + -0.000000000049 -0.000000213257 + -0.000000000397 -0.000006507893 + -0.000000883035 0.000000000009 + 0.000000000382 0.000000014348 + 0.000000000391 0.000000021762 + 0.000018952735 0.000000000021 + -0.000002542508 -0.000000000074 + 0.000000000016 0.000000011703 + 0.000000000137 -0.001978805367 + -0.000000000021 -0.000018868061 + -0.000000000130 0.000000366059 + 0.000000000124 0.000000042765 + -0.000000000889 -0.000000043535 + -0.000000000011 -0.000007888601 + -0.000000000049 -0.000000213257 + -0.000000002137 0.972624113487 + 0.000000000119 -0.000000042159 + 0.000000223776 -0.000000000146 + -0.000000000304 -0.000000047170 + -0.000000000209 0.000000245133 + -0.000264604157 0.000000000077 + -0.002142337376 0.000000000007 + 0.000000000043 0.000000001186 + -0.000000000028 0.000018749674 + 0.000000001469 -0.001983661196 + 0.000000000012 -0.000000012623 + -0.000000000025 0.000000341295 + 0.000000000087 0.000000090839 + -0.000000000392 0.000000292362 + -0.000000000397 -0.000006507893 + 0.000000000119 -0.000000042159 + -0.000000002730 0.972620648326 + -0.000000193095 -0.000000000065 + -0.000000000175 -0.000000361810 + 0.000000000946 0.000000048816 + -0.002194328512 -0.000000000097 + 0.000269169400 0.000000000066 + 0.257901615771 0.000000000213 + 0.000000474145 0.000000000246 + -0.000000167121 -0.000000000041 + 0.000000110576 -0.000000000021 + 0.000002242131 -0.000000000154 + 0.036827068365 0.000000000195 + 0.000000369997 0.000000001386 + -0.000000883035 0.000000000009 + 0.000000223776 -0.000000000146 + -0.000000193095 -0.000000000065 + 0.000000001807 0.890200055984 + -0.000006285225 -0.000000001836 + 0.000000191550 0.000000000229 + 0.000000000035 -0.000000007093 + 0.000000001238 0.000000387005 + 0.000000004639 0.000000853521 + 0.000000001212 0.000000045358 + 0.000000000212 0.000000016124 + 0.000000000035 0.000184136798 + 0.000000000027 -0.003296207663 + 0.000000000425 0.000004432193 + 0.000000000317 0.000000102497 + 0.000000000382 0.000000014348 + -0.000000000304 -0.000000047170 + -0.000000000175 -0.000000361810 + -0.000006285225 -0.000000001836 + -0.000000002919 0.975141577504 + -0.000000000043 -0.000000027690 + 0.000001258953 -0.000000000029 + 0.000000243408 0.000000000525 + -0.000000000502 -0.000000019868 + -0.000000000162 -0.000000001498 + 0.000000001040 -0.000000017605 + 0.000000000134 0.003299789639 + -0.000000000179 0.000184188793 + -0.000000000030 -0.000000116345 + -0.000000000353 -0.000000118317 + 0.000000000391 0.000000021762 + -0.000000000209 0.000000245133 + 0.000000000946 0.000000048816 + 0.000000191550 0.000000000229 + -0.000000000043 -0.000000027690 + -0.000000002414 0.975135592901 + -0.000000381961 0.000000000531 + -0.000000803144 -0.000000000278 + -0.000000104822 0.000000000046 + -0.028436784180 -0.000000000092 + -0.250617072305 -0.000000000778 + -0.000001145774 -0.000000000382 + -0.000000167269 -0.000000000157 + 0.000000281249 0.000000000096 + -0.000001424021 -0.000000000237 + 0.000018952735 0.000000000021 + -0.000264604157 0.000000000077 + -0.002194328512 -0.000000000097 + 0.000000000035 -0.000000007093 + 0.000001258953 -0.000000000029 + -0.000000381961 0.000000000531 + -0.000000000194 0.894628773830 + 0.000000000910 -0.000000153863 + 0.000000022931 -0.000000000488 + -0.250611513306 -0.000000000707 + 0.028437430534 0.000000000117 + 0.000001212146 0.000000000044 + -0.000001811363 -0.000000000378 + -0.000001133641 -0.000000000529 + -0.000013964565 0.000000000190 + -0.000002542508 -0.000000000074 + -0.002142337376 0.000000000007 + 0.000269169400 0.000000000066 + 0.000000001238 0.000000387005 + 0.000000243408 0.000000000525 + -0.000000803144 -0.000000000278 + 0.000000000910 -0.000000153863 + -0.000000000488 0.894626997506 + 1 1 1 0 0 + 0.694132909383 -0.396127621648 + 0.238270818459 0.417534122990 + 0.134319223526 0.235369602616 + -0.119859247584 0.068396269873 + -0.076098748048 0.043421291265 + -0.119414186633 0.068139075574 + -0.000001239540 0.000000687751 + -0.014448533994 -0.025335317402 + -0.004781495419 -0.008387249908 + -0.002606427289 -0.004574881131 + -0.000000000264 0.000000000730 + -0.007837167080 0.004471801446 + 0.014022319006 -0.008001057402 + 0.000000000611 0.000000000761 + -0.000000000613 -0.000000001359 + 0.238270818459 0.417534122990 + 0.564911171820 -0.322355511992 + -0.099067655965 0.056537231241 + 0.090456593657 0.158523257372 + 0.193242902375 0.338637817515 + 0.126040934136 0.220884436113 + 0.073134260444 -0.041731852749 + -0.094692783542 0.054021607477 + -0.167877291527 0.095797791238 + -0.055339535594 0.031575158031 + 0.000000000357 0.000000000219 + -0.007248923641 -0.012694850305 + -0.003040545533 -0.005346082837 + 0.000000000082 0.000000000957 + -0.000000000362 -0.000000001265 + 0.134319223526 0.235369602616 + -0.099067655965 0.056537231241 + 0.684806603411 -0.390799497499 + 0.194564099587 0.340944358375 + -0.117441036791 -0.205793305595 + 0.071190784561 0.124755240261 + -0.129397430879 0.073838940121 + -0.053500235702 0.030521998896 + -0.058097712225 0.033150468944 + -0.097728119587 0.055767111643 + -0.000000001555 0.000000001528 + 0.011874631306 0.020824831223 + 0.007206871509 0.012626406254 + -0.000000000264 -0.000000000778 + -0.000000000276 -0.000000000404 + -0.119859247584 0.068396269873 + 0.090456593657 0.158523257372 + 0.194564099587 0.340944358375 + 0.571385930596 -0.326061171017 + 0.027071105456 -0.015444981028 + -0.150011885280 0.085636312939 + 0.133120274454 0.233277697620 + 0.191525590676 0.335612345200 + 0.041752211230 0.073169600439 + 0.082908786627 0.145304906289 + -0.000000001671 0.000000004264 + 0.129005084301 -0.073601543217 + 0.048787564747 -0.027843979034 + 0.000000001535 -0.000000000355 + 0.000000000916 0.000000000147 + -0.076098748048 0.043421291265 + 0.193242902375 0.338637817515 + -0.117441036791 -0.205793305595 + 0.027071105456 -0.015444981028 + 0.545647246998 -0.311376446625 + -0.095099166288 0.054287940998 + -0.210102222100 -0.368171495214 + 0.121278797761 0.212509959190 + 0.082711292664 0.144954377378 + -0.049469193736 -0.086706877466 + 0.000000000283 -0.000000004689 + -0.181555521108 0.103599086509 + -0.116015699425 0.066195390561 + 0.000000000669 0.000000003102 + -0.000000004249 -0.000000004227 + -0.119414186633 0.068139075574 + 0.126040934136 0.220884436113 + 0.071190784561 0.124755240261 + -0.150011885280 0.085636312939 + -0.095099166288 0.054287940998 + 0.530722582490 -0.302867375994 + -0.000071694195 -0.000116828817 + -0.012616581877 -0.022115225250 + 0.265299624907 0.464886878633 + 0.146355788194 0.256445273618 + -0.000000000234 -0.000000000039 + -0.082847805886 0.047285794270 + 0.148795626553 -0.084921386974 + 0.000000001707 0.000000000995 + -0.000000001570 0.000000000084 + -0.000001239540 0.000000687751 + 0.073134260444 -0.041731852749 + -0.129397430879 0.073838940121 + 0.133120274454 0.233277697620 + -0.210102222100 -0.368171495214 + -0.000071694195 -0.000116828817 + 0.436768025078 -0.249240755093 + -0.000327277543 0.000190826044 + 0.108348888298 -0.061834448199 + -0.196579401389 0.112212893026 + 0.000000001418 0.000000008902 + -0.238952751139 -0.418717645731 + -0.133242544971 -0.233485861408 + 0.000000001995 -0.000000000289 + 0.000000002139 0.000000004424 + -0.014448533994 -0.025335317402 + -0.094692783542 0.054021607477 + -0.053500235702 0.030521998896 + 0.191525590676 0.335612345200 + 0.121278797761 0.212509959190 + -0.012616581877 -0.022115225250 + -0.000327277543 0.000190826044 + 0.627958416829 -0.358346072026 + -0.001076856362 0.000595151345 + -0.000493353201 0.000287754090 + 0.000000001804 0.000000003265 + -0.086876668921 -0.152259744506 + 0.154962204780 0.271565370501 + -0.000000000527 -0.000000001661 + 0.000000001387 -0.000000000583 + -0.004781495419 -0.008387249908 + -0.167877291527 0.095797791238 + -0.058097712225 0.033150468944 + 0.041752211230 0.073169600439 + 0.082711292664 0.144954377378 + 0.265299624907 0.464886878633 + 0.108348888298 -0.061834448199 + -0.001076856362 0.000595151345 + 0.459172520213 -0.262043655556 + -0.129022990379 0.073583323746 + -0.000000002372 -0.000000004443 + 0.167056169276 0.292776939017 + -0.106125298780 -0.185994167570 + -0.000000000208 -0.000000000471 + -0.000000000203 0.000000001768 + -0.002606427289 -0.004574881131 + -0.055339535594 0.031575158031 + -0.097728119587 0.055767111643 + 0.082908786627 0.145304906289 + -0.049469193736 -0.086706877466 + 0.146355788194 0.256445273618 + -0.196579401389 0.112212893026 + -0.000493353201 0.000287754090 + -0.129022990379 0.073583323746 + 0.621488571334 -0.354645979816 + 0.000000000016 0.000000007551 + -0.102502008974 -0.179642346903 + -0.167576787286 -0.293671281769 + -0.000000000126 -0.000000003169 + 0.000000000507 -0.000000000733 + -0.000000000264 0.000000000730 + 0.000000000357 0.000000000219 + -0.000000001555 0.000000001528 + -0.000000001671 0.000000004264 + 0.000000000283 -0.000000004689 + -0.000000000234 -0.000000000039 + 0.000000001418 0.000000008902 + 0.000000001804 0.000000003265 + -0.000000002372 -0.000000004443 + 0.000000000016 0.000000007551 + 0.672280897465 -0.383658109181 + 0.000000001539 -0.000000005743 + 0.000000001291 -0.000000004345 + -0.170499893324 -0.298772846152 + -0.235642238304 -0.412931124248 + -0.007837167080 0.004471801446 + -0.007248923641 -0.012694850305 + 0.011874631306 0.020824831223 + 0.129005084301 -0.073601543217 + -0.181555521108 0.103599086509 + -0.082847805886 0.047285794270 + -0.238952751139 -0.418717645731 + -0.086876668921 -0.152259744506 + 0.167056169276 0.292776939017 + -0.102502008974 -0.179642346903 + 0.000000001539 -0.000000005743 + 0.473297074401 -0.270099407667 + -0.081582310873 0.046517338937 + -0.000000004651 -0.000000004667 + -0.000000006196 -0.000000004685 + 0.014022319006 -0.008001057402 + -0.003040545533 -0.005346082837 + 0.007206871509 0.012626406254 + 0.048787564747 -0.027843979034 + -0.116015699425 0.066195390561 + 0.148795626553 -0.084921386974 + -0.133242544971 -0.233485861408 + 0.154962204780 0.271565370501 + -0.106125298780 -0.185994167570 + -0.167576787286 -0.293671281769 + 0.000000001291 -0.000000004345 + -0.081582310873 0.046517338937 + 0.573689388614 -0.327344370731 + -0.000000000548 0.000000000934 + 0.000000000165 0.000000001418 + 0.000000000611 0.000000000761 + 0.000000000082 0.000000000957 + -0.000000000264 -0.000000000778 + 0.000000001535 -0.000000000355 + 0.000000000669 0.000000003102 + 0.000000001707 0.000000000995 + 0.000000001995 -0.000000000289 + -0.000000000527 -0.000000001661 + -0.000000000208 -0.000000000471 + -0.000000000126 -0.000000003169 + -0.170499893324 -0.298772846152 + -0.000000004651 -0.000000004667 + -0.000000000548 0.000000000934 + 0.675661325711 -0.385576850695 + -0.104804031770 0.059811434456 + -0.000000000613 -0.000000001359 + -0.000000000362 -0.000000001265 + -0.000000000276 -0.000000000404 + 0.000000000916 0.000000000147 + -0.000000004249 -0.000000004227 + -0.000000001570 0.000000000084 + 0.000000002139 0.000000004424 + 0.000000001387 -0.000000000583 + -0.000000000203 0.000000001768 + 0.000000000507 -0.000000000733 + -0.235642238304 -0.412931124248 + -0.000000006196 -0.000000004685 + 0.000000000165 0.000000001418 + -0.104804031770 0.059811434456 + 0.606651593792 -0.346170254016 + 1 1 1 -1 0 + 0.166930897785 -0.781583207308 + 0.464609424661 0.099240350113 + -0.274585570856 -0.058650549477 + 0.030244713060 -0.141592965865 + -0.015850454958 0.074199008172 + -0.028723244470 0.134455289435 + -0.000000000940 0.000000764332 + 0.028524983766 0.006085963391 + -0.009232736837 -0.001971704814 + 0.005517631259 0.001177413589 + 0.000000000479 0.000000000619 + -0.001979843955 0.009272120784 + -0.003316284439 0.015530458626 + -0.000000000939 -0.000000000319 + -0.000000001401 -0.000000000287 + 0.464609424661 0.099240350113 + 0.136864273155 -0.640682725893 + 0.024390322986 -0.114219094344 + -0.202002473471 -0.043150516524 + 0.370484727951 0.079138903333 + 0.245782235766 0.052493802972 + 0.018223288660 -0.085312013082 + 0.022492198453 -0.105349889867 + -0.039544681357 0.185137279701 + 0.014391741458 -0.067395615238 + 0.000000000309 -0.000000000384 + -0.014586454345 -0.003118141026 + 0.006725968475 0.001428913364 + -0.000000000914 -0.000000000519 + -0.000000001291 -0.000000000582 + -0.274585570856 -0.058650549477 + 0.024390322986 -0.114219094344 + 0.163715521470 -0.766455020317 + 0.367569975191 0.078514794593 + 0.255218201440 0.054515286382 + -0.145536682671 -0.031081266617 + 0.030752406644 -0.143976365968 + -0.013323701011 0.062401487651 + 0.013844208077 -0.064830035756 + -0.024339011628 0.113940171955 + 0.000000000305 -0.000000001574 + -0.022736936927 -0.004850406305 + 0.014747196631 0.003151063479 + -0.000000000837 0.000000000098 + 0.000000000310 0.000000000157 + 0.030244713060 -0.141592965865 + -0.202002473471 -0.043150516524 + 0.367569975191 0.078514794593 + 0.138459421567 -0.648202029681 + -0.005906215436 0.027668933119 + 0.037882582807 -0.177213299026 + -0.227385981334 -0.048573113745 + 0.396420345184 0.084690069919 + -0.089459575582 -0.019115754082 + 0.158603967022 0.033872680562 + -0.000000000887 -0.000000003363 + -0.027009678873 0.126498059971 + 0.010161804680 -0.047545867958 + 0.000000001342 -0.000000001215 + 0.000000000985 0.000000000820 + -0.015850454958 0.074199008172 + 0.370484727951 0.079138903333 + 0.255218201440 0.054515286382 + -0.005906215436 0.027668933119 + 0.130205751662 -0.609541940132 + -0.019814553453 0.092712437364 + -0.434895495305 -0.092897367537 + -0.207121212387 -0.044247833818 + 0.160082793800 0.034187307944 + 0.104638689700 0.022332959947 + -0.000000003802 -0.000000003788 + -0.045239818479 0.211824960844 + 0.030071953104 -0.140839780682 + -0.000000002160 -0.000000000542 + -0.000000006398 0.000000000303 + -0.028723244470 0.134455289435 + 0.245782235766 0.052493802972 + -0.145536682671 -0.031081266617 + 0.037882582807 -0.177213299026 + -0.019814553453 0.092712437364 + 0.127630190631 -0.597578240513 + -0.000141207260 -0.000032466424 + 0.024924925525 0.005312000376 + 0.511653348676 0.109299160375 + -0.309177216395 -0.066046907370 + -0.000000000520 0.000000000081 + -0.020943739961 0.098032887521 + -0.035211181483 0.164810836096 + -0.000000002099 0.000000001370 + -0.000000000568 0.000000001270 + -0.000000000940 0.000000764332 + 0.018223288660 -0.085312013082 + 0.030752406644 -0.143976365968 + -0.227385981334 -0.048573113745 + -0.434895495305 -0.092897367537 + -0.000141207260 -0.000032466424 + 0.105050673252 -0.491800693521 + 0.000078192439 -0.000378839462 + 0.027926098528 -0.130636065818 + 0.046256763197 -0.216374288615 + 0.000000009120 0.000000004176 + -0.463753950995 -0.099077742738 + 0.276242314828 0.059018402900 + -0.000000000824 0.000000000401 + 0.000000005054 0.000000000151 + 0.028524983766 0.006085963391 + 0.022492198453 -0.105349889867 + -0.013323701011 0.062401487651 + 0.396420345184 0.084690069919 + -0.207121212387 -0.044247833818 + 0.024924925525 0.005312000376 + 0.000078192439 -0.000378839462 + 0.151030829351 -0.707059141929 + 0.000222982317 -0.001175429728 + -0.000109996438 0.000600697649 + -0.000000001301 -0.000000000340 + 0.180118960453 0.038470936334 + 0.300761446478 0.064236061113 + -0.000000001604 -0.000000000692 + 0.000000000842 0.000000001249 + -0.009232736837 -0.001971704814 + -0.039544681357 0.185137279701 + 0.013844208077 -0.064830035756 + -0.089459575582 -0.019115754082 + 0.160082793800 0.034187307944 + 0.511653348676 0.109299160375 + 0.027926098528 -0.130636065818 + 0.000222982317 -0.001175429728 + 0.112966190241 -0.528747991420 + 0.032423337324 -0.152009716995 + -0.000000004604 -0.000000001766 + 0.342828449075 0.073219140644 + 0.186479763375 0.039833469984 + 0.000000001676 0.000000000946 + 0.000000000792 0.000000001026 + 0.005517631259 0.001177413589 + 0.014391741458 -0.067395615238 + -0.024339011628 0.113940171955 + 0.158603967022 0.033872680562 + 0.104638689700 0.022332959947 + -0.309177216395 -0.066046907370 + 0.046256763197 -0.216374288615 + -0.000109996438 0.000600697649 + 0.032423337324 -0.152009716995 + 0.146944524694 -0.688025091571 + -0.000000006244 -0.000000004237 + 0.179375732297 0.038304400553 + -0.343938315302 -0.073459139070 + -0.000000003101 -0.000000001153 + 0.000000001645 0.000000001529 + 0.000000000479 0.000000000619 + 0.000000000309 -0.000000000384 + 0.000000000305 -0.000000001574 + -0.000000000887 -0.000000003363 + -0.000000003802 -0.000000003788 + -0.000000000520 0.000000000081 + 0.000000009120 0.000000004176 + -0.000000001301 -0.000000000340 + -0.000000004604 -0.000000001766 + -0.000000006244 -0.000000004237 + 0.161675354156 -0.756978667979 + -0.000000002547 -0.000000004642 + 0.000000001885 0.000000003582 + 0.234451958706 0.050078989636 + -0.523812679436 -0.111888252742 + -0.001979843955 0.009272120784 + -0.014586454345 -0.003118141026 + -0.022736936927 -0.004850406305 + -0.027009678873 0.126498059971 + -0.045239818479 0.211824960844 + -0.020943739961 0.098032887521 + -0.463753950995 -0.099077742738 + 0.180118960453 0.038470936334 + 0.342828449075 0.073219140644 + 0.179375732297 0.038304400553 + -0.000000002547 -0.000000004642 + 0.115012985455 -0.538249411092 + 0.020242143509 -0.094925002831 + 0.000000006322 0.000000001505 + -0.000000008415 0.000000001673 + -0.003316284439 0.015530458626 + 0.006725968475 0.001428913364 + 0.014747196631 0.003151063479 + 0.010161804680 -0.047545867958 + 0.030071953104 -0.140839780682 + -0.035211181483 0.164810836096 + 0.276242314828 0.059018402900 + 0.300761446478 0.064236061113 + 0.186479763375 0.039833469984 + -0.343938315302 -0.073459139070 + 0.000000001885 0.000000003582 + 0.020242143509 -0.094925002831 + 0.136847128649 -0.640598220138 + -0.000000001102 0.000000000376 + 0.000000000535 -0.000000000162 + -0.000000000939 -0.000000000319 + -0.000000000914 -0.000000000519 + -0.000000000837 0.000000000098 + 0.000000001342 -0.000000001215 + -0.000000002160 -0.000000000542 + -0.000000002099 0.000000001370 + -0.000000000824 0.000000000401 + -0.000000001604 -0.000000000692 + 0.000000001676 0.000000000946 + -0.000000003101 -0.000000001153 + 0.234451958706 0.050078989636 + 0.000000006322 0.000000001505 + -0.000000001102 0.000000000376 + 0.171884390047 -0.804689072346 + 0.019786013360 -0.092655883504 + -0.000000001401 -0.000000000287 + -0.000000001291 -0.000000000582 + 0.000000000310 0.000000000157 + 0.000000000985 0.000000000820 + -0.000000006398 0.000000000303 + -0.000000000568 0.000000001270 + 0.000000005054 0.000000000151 + 0.000000000842 0.000000001249 + 0.000000000792 0.000000001026 + 0.000000001645 0.000000001529 + -0.523812679436 -0.111888252742 + -0.000000008415 0.000000001673 + 0.000000000535 -0.000000000162 + 0.019786013360 -0.092655883504 + 0.136544622363 -0.639143662050 + 1 1 0 1 0 + 0.532396915914 0.596109068257 + -0.004213236597 0.003759543734 + -0.411549959393 0.367566991722 + -0.004511405519 -0.005056097747 + 0.108689646136 0.121690707662 + -0.091678255852 -0.102644977165 + 0.000001157583 0.000001041406 + -0.021719848930 0.019408488224 + 0.000162668214 -0.000145995362 + 0.008226849901 -0.007350168652 + -0.000000000265 -0.000000000299 + 0.012314481467 0.013786338926 + -0.000175841567 -0.000196785396 + -0.000000001407 0.000000001554 + -0.000000000017 -0.000000000059 + -0.004213236597 0.003759543734 + 0.568038441466 0.636011571909 + -0.001824123741 -0.002028294298 + -0.351201460496 0.313665816343 + -0.011400241203 0.010185914227 + -0.002230962162 0.001988691766 + -0.113925985098 -0.127554855391 + 0.000848529842 0.000949725942 + -0.050877222408 -0.056970201185 + -0.000562611084 -0.000628511095 + -0.000000001169 -0.000000000680 + -0.000357659606 0.000319480250 + -0.023943926407 0.021389760115 + -0.000000000723 0.000000000924 + -0.000000000098 0.000000000098 + -0.411549959393 0.367566991722 + -0.001824123741 -0.002028294298 + 0.390510680047 0.437229810913 + -0.009292004949 0.008296948328 + 0.310376900031 -0.277211519587 + -0.218100231251 0.194798578060 + 0.001163494087 0.001301486273 + 0.083040366429 0.092956178493 + -0.002504585516 -0.002802110022 + -0.153160373522 -0.171486049535 + -0.000000000773 0.000000000549 + -0.001528046840 0.001348300494 + 0.000268499997 -0.000236863046 + 0.000000000370 0.000000000262 + 0.000000000555 -0.000000000558 + -0.004511405519 -0.005056097747 + -0.351201460496 0.313665816343 + -0.009292004949 0.008296948328 + 0.405472085278 0.453994874969 + -0.001916095412 -0.002144644098 + -0.005649223079 -0.006326934131 + -0.373766694113 0.333817582931 + 0.014132016157 -0.012626820157 + -0.148495666127 0.132644154649 + -0.002744786737 0.002453629640 + -0.000000003357 0.000000003032 + 0.002017608887 0.002262237479 + 0.195157721320 0.218494919734 + 0.000000001460 0.000000000576 + 0.000000000250 -0.000000000564 + 0.108689646136 0.121690707662 + -0.011400241203 0.010185914227 + 0.310376900031 -0.277211519587 + -0.001916095412 -0.002144644098 + 0.451556210099 0.505584050513 + 0.136051308436 0.152371069347 + -0.015519508898 0.013857380873 + -0.340517180774 0.304114168441 + -0.003455122840 0.003085388319 + 0.136838666601 -0.122223434046 + 0.000000001641 0.000000002629 + 0.018650950379 0.020864472920 + 0.007835310701 0.008779287240 + -0.000000003474 0.000000003165 + -0.000000000871 -0.000000000548 + -0.091678255852 -0.102644977165 + -0.002230962162 0.001988691766 + -0.218100231251 0.194798578060 + -0.005649223079 -0.006326934131 + 0.136051308436 0.152371069347 + 0.406761870312 0.455458183590 + -0.000004025750 0.000007314267 + -0.019737064722 0.017634452493 + -0.008996733452 0.008029369074 + -0.455961859094 0.407216100469 + -0.000000004379 -0.000000004314 + 0.130587857727 0.146228680786 + -0.001865586128 -0.002091762957 + -0.000000002457 0.000000002397 + 0.000000000856 0.000000000513 + 0.000001157583 0.000001041406 + -0.113925985098 -0.127554855391 + 0.001163494087 0.001301486273 + -0.373766694113 0.333817582931 + -0.015519508898 0.013857380873 + -0.000004025750 0.000007314267 + 0.335464130954 0.375611321189 + -0.000010063522 -0.000001633265 + -0.172370662705 -0.193032443322 + 0.003406010924 0.003802732870 + -0.000000002207 -0.000000004562 + 0.005879687484 -0.005252457415 + 0.411237404494 -0.367279638573 + -0.000000000857 0.000000001248 + 0.000000001422 0.000000001542 + -0.021719848930 0.019408488224 + 0.000848529842 0.000949725942 + 0.083040366429 0.092956178493 + 0.014132016157 -0.012626820157 + -0.340517180774 0.304114168441 + -0.019737064722 0.017634452493 + -0.000010063522 -0.000001633265 + 0.481597796462 0.539217085448 + 0.000001469707 0.000019048365 + 0.000453145436 0.000487056344 + -0.000000005078 0.000000004322 + 0.268119891170 -0.239480790953 + -0.003817332361 0.003417700630 + -0.000000001138 -0.000000001251 + 0.000000000624 -0.000000001196 + 0.000162668214 -0.000145995362 + -0.050877222408 -0.056970201185 + -0.002504585516 -0.002802110022 + -0.148495666127 0.132644154649 + -0.003455122840 0.003085388319 + -0.008996733452 0.008029369074 + -0.172370662705 -0.193032443322 + 0.000001469707 0.000019048365 + 0.530770678152 0.594228784442 + -0.004604494231 -0.005143286395 + -0.000000002433 -0.000000002770 + 0.010095925952 -0.009010564770 + 0.294411378015 -0.262970488083 + 0.000000002700 -0.000000001342 + 0.000000000177 0.000000000797 + 0.008226849901 -0.007350168652 + -0.000562611084 -0.000628511095 + -0.153160373522 -0.171486049535 + -0.002744786737 0.002453629640 + 0.136838666601 -0.122223434046 + -0.455961859094 0.407216100469 + 0.003406010924 0.003802732870 + 0.000453145436 0.000487056344 + -0.004604494231 -0.005143286395 + 0.297550735926 0.333201300141 + -0.000000010634 0.000000008326 + 0.298630771531 -0.266743270300 + -0.010084771733 0.009008903946 + 0.000000000763 0.000000001700 + 0.000000001376 -0.000000002026 + -0.000000000265 -0.000000000299 + -0.000000001169 -0.000000000680 + -0.000000000773 0.000000000549 + -0.000000003357 0.000000003032 + 0.000000001641 0.000000002629 + -0.000000004379 -0.000000004314 + -0.000000002207 -0.000000004562 + -0.000000005078 0.000000004322 + -0.000000002433 -0.000000002770 + -0.000000010634 0.000000008326 + 0.515614243540 0.577318004841 + 0.000000001854 0.000000001212 + 0.000000004284 -0.000000003709 + 0.435375373931 -0.388846734097 + -0.044892680576 0.040098487260 + 0.012314481467 0.013786338926 + -0.000357659606 0.000319480250 + -0.001528046840 0.001348300494 + 0.002017608887 0.002262237479 + 0.018650950379 0.020864472920 + 0.130587857727 0.146228680786 + 0.005879687484 -0.005252457415 + 0.268119891170 -0.239480790953 + 0.010095925952 -0.009010564770 + 0.298630771531 -0.266743270300 + 0.000000001854 0.000000001212 + 0.474904646884 0.531658415514 + -0.002098146345 -0.002347568698 + 0.000000009146 -0.000000008685 + -0.000000001249 -0.000000000399 + -0.000175841567 -0.000196785396 + -0.023943926407 0.021389760115 + 0.000268499997 -0.000236863046 + 0.195157721320 0.218494919734 + 0.007835310701 0.008779287240 + -0.001865586128 -0.002091762957 + 0.411237404494 -0.367279638573 + -0.003817332361 0.003417700630 + 0.294411378015 -0.262970488083 + -0.010084771733 0.009008903946 + 0.000000004284 -0.000000003709 + -0.002098146345 -0.002347568698 + 0.328039835405 0.367320879744 + -0.000000002458 -0.000000000596 + -0.000000000603 0.000000000022 + -0.000000001407 0.000000001554 + -0.000000000723 0.000000000924 + 0.000000000370 0.000000000262 + 0.000000001460 0.000000000576 + -0.000000003474 0.000000003165 + -0.000000002457 0.000000002397 + -0.000000000857 0.000000001248 + -0.000000001138 -0.000000001251 + 0.000000002700 -0.000000001342 + 0.000000000763 0.000000001700 + 0.435375373931 -0.388846734097 + 0.000000009146 -0.000000008685 + -0.000000002458 -0.000000000596 + 0.408897240994 0.457819154520 + 0.017262075452 0.019341801733 + -0.000000000017 -0.000000000059 + -0.000000000098 0.000000000098 + 0.000000000555 -0.000000000558 + 0.000000000250 -0.000000000564 + -0.000000000871 -0.000000000548 + 0.000000000856 0.000000000513 + 0.000000001422 0.000000001542 + 0.000000000624 -0.000000001196 + 0.000000000177 0.000000000797 + 0.000000001376 -0.000000002026 + -0.044892680576 0.040098487260 + -0.000000001249 -0.000000000399 + -0.000000000603 0.000000000022 + 0.017262075452 0.019341801733 + 0.574588081281 0.643337139432 diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win new file mode 100644 index 000000000..b0fc0f69d --- /dev/null +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win @@ -0,0 +1,90 @@ +## Valence states ## +num_wann = 15 +#################### + +## Valence + conduction states ## +#num_wann = 18 +################################# + +################################# +#num_bands = 90 +#dis_froz_max = -5.0 +#dis_win_max = 4.0 +#dis_num_iter = 100 +################################# + +num_iter = 100 +#conv_tol = 1e-10 +#conv_window = 5 + +#translate_home_cell=true + +guiding_centres = true + +#iprint = 4 + +## Plotting ################# +#restart = plot +#wannier_plot = true +#wannier_plot_format = cube +#wannier_plot_mode = crys +#wannier_plot_list = 1-6 +#wannier_plot_radius = 3.0 +#wannier_plot_supercell = 3 +############################# + +mp_grid : 1 1 1 +gamma_only = true + +begin kpoints +0.0000 0.0000 0.0000 +end kpoints + +begin atoms_cart +Bohr +C 15.628439779 15.000000000 15.00 +C 14.309410418 17.284679795 15.00 +C 11.671351697 17.284679795 15.00 +C 10.352322336 15.000000000 15.00 +C 11.671351697 12.715320205 15.00 +C 14.309410418 12.715320205 15.00 +H 17.675013988 15.000000000 15.00 +H 15.333642386 19.057243606 15.00 +H 10.647119729 19.057243606 15.00 +H 8.305748128 15.000000000 15.00 +H 10.647119729 10.942756393 15.00 +H 15.333642386 10.942756393 15.00 +end atoms_cart + +## Valence states ## +begin projections +random +end projections +#################### + +## Valence + conduction states ## +#begin projections +#Bohr +#H:s +#c= 13.0, 12.7, 15.0 : s +#c= 13.0, 17.3, 15.0 : s +#c= 11.0, 16.1, 15.0 : s +#c= 11.0, 13.9, 15.0 : s +#c= 15.0, 13.9, 15.0 : s +#c= 15.0, 16.1, 15.0 : s +#C:pz +#end projections +################################# +begin unit_cell_cart +bohr + 20.000 0.00000000 0.000 + -10.000 17.32050807 0.000 + 0.000 0.00000000 20.000 +end_unit_cell_cart +#begin unit_cell_cart +#bohr +# 30.000 0.00000000 0.000 +# 0.000 30.00000000 0.000 +# 0.000 0.00000000 30.000 +#end_unit_cell_cart + From 5d37feb873eda765bdf0a81fdcf3d7be329d8f35 Mon Sep 17 00:00:00 2001 From: Giovanni Pizzi Date: Mon, 3 Apr 2017 22:13:35 +0200 Subject: [PATCH 2/5] Fix in the Makefile to properly clean with the new testsuite --- Makefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Makefile b/Makefile index 0869f79b3..acd371a88 100644 --- a/Makefile +++ b/Makefile @@ -52,13 +52,14 @@ clean: $(MAKE) -C $(ROOTDIR)/doc/tutorial clean $(MAKE) -C $(ROOTDIR)/utility/w90pov clean $(MAKE) -C $(ROOTDIR)/utility/w90vdw clean - $(MAKE) -C $(ROOTDIR)/test-suite clean + cd $(ROOTDIR)/test-suite && ./clean_tests veryclean: clean cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a cd $(ROOTDIR)/doc && rm -f user_guide.pdf tutorial.pdf cd $(ROOTDIR)/doc/user_guide && rm -f user_guide.ps cd $(ROOTDIR)/doc/tutorial && rm -f tutorial.ps + cd $(ROOTDIR)/test-suite && ./clean_tests -i thedoc: $(MAKE) -C $(ROOTDIR)/doc/user_guide From 3612ab06bab55a2031d2e49f9b7f8deb59088c76 Mon Sep 17 00:00:00 2001 From: Giovanni Pizzi Date: Mon, 3 Apr 2017 22:40:17 +0200 Subject: [PATCH 3/5] Fixed clean_tests and run_tests to work also with older python versions (I think) --- test-suite/clean_tests | 12 ++++++------ test-suite/run_tests | 12 ++++++------ 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/test-suite/clean_tests b/test-suite/clean_tests index 74a1197c6..120291d5f 100755 --- a/test-suite/clean_tests +++ b/test-suite/clean_tests @@ -36,17 +36,17 @@ def get_valid_categories(): config = configparser.ConfigParser() config.read(jobconfig) - all_sections = config.values() + all_sections = config.sections() retlist = [] - for section in all_sections: - if section.name == 'categories': + for section_name in all_sections: + if section_name == 'categories': # Append categories as well - for category in section.keys(): + for category in config.options(section_name): retlist.append(category) - elif section.name == "DEFAULT": + elif section_name == "DEFAULT": pass else: - retlist.append(strip_slash(section.name)) + retlist.append(strip_slash(section_name)) return sorted(set(retlist)) # Remove duplicates, sort diff --git a/test-suite/run_tests b/test-suite/run_tests index 40fb8c50c..d5fe5f89b 100755 --- a/test-suite/run_tests +++ b/test-suite/run_tests @@ -41,17 +41,17 @@ def get_valid_categories(): config = configparser.ConfigParser() config.read(jobconfig) - all_sections = config.values() + all_sections = config.sections() retlist = [] - for section in all_sections: - if section.name == 'categories': + for section_name in all_sections: + if section_name == 'categories': # Append categories as well - for category in section.keys(): + for category in config.options(section_name): retlist.append((category,False)) - elif section.name == "DEFAULT": + elif section_name == "DEFAULT": pass else: - retlist.append((strip_slash(section.name),True)) + retlist.append((strip_slash(section_name),True)) return sorted(set(retlist)) # Remove duplicates, sort From b8082ae9f8a6adc158e6c584f7146bb7307a2d09 Mon Sep 17 00:00:00 2001 From: Giovanni Pizzi Date: Mon, 3 Apr 2017 22:42:05 +0200 Subject: [PATCH 4/5] Added benchmark file for test --- .../benchmark.out.default.inp=benzene.win | 813 ++++++++++++++++++ .../benzene.win | 4 +- 2 files changed, 815 insertions(+), 2 deletions(-) create mode 100644 test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win new file mode 100644 index 000000000..95132d815 --- /dev/null +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win @@ -0,0 +1,813 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | Wannier90 v2.x Authors: | + | Arash A. Mostofi (Imperial College London) | + | Giovanni Pizzi (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Jonathan R. Yates (University of Oxford) | + | | + | Wannier90 Contributors: | + | Young-Su Lee (KIST, S. Korea) | + | Matthew Shelley (Imperial College London) | + | Nicolas Poilvert (Penn State University) | + | Raffaello Bianco (Paris 6 and CNRS) | + | Gabriele Sclauzero (ETH Zurich) | + | David Strubbe (MIT, USA) | + | Rei Sakuma (Lund University, Sweden) | + | Yusuke Nomura (U. Tokyo, Japan) | + | Takashi Koretsune (Riken, Japan) | + | Yoshiro Nohara (ASMS Co. Ltd., Japan) | + | Ryotaro Arita (Riken, Japan) | + | Lorenzo Paulatto (UPMC Paris) | + | Florian Thole (ETH Zurich) | + | Pablo Garcia Fernandez (Unican, Spain) | + | Dominik Gresch (ETH Zurich) | + | Samuel Ponce (University of Oxford) | + | Marco Gibertini (EPFL) | + | Christian Stieger (ETHZ, CH) | + | Stepan Tsirkin (Universidad del Pais Vasco) | + | | + | Wannier77 Authors: | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | David Vanderbilt (Rutgers University) | + | | + | Please cite | + | | + | [ref] "An updated version of Wannier90: | + | A Tool for Obtaining Maximally Localised | + | Wannier Functions", A. A. Mostofi, | + | J. R. Yates, G. Pizzi, Y. S. Lee, | + | I. Souza, D. Vanderbilt and N. Marzari, | + | Comput. Phys. Commun. 185, 2309 (2014) | + | http://dx.doi.org/10.1016/j.cpc.2014.05.003| + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2017 | + | Arash A. Mostofi, Jonathan R. Yates, | + | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | + | David Vanderbilt and Nicola Marzari | + | | + | Release: 2.1.0 13th January 2017 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 3Apr2017 at 22:02:57 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 10.583544 0.000000 0.000000 + a_2 -5.291772 9.165618 0.000000 + a_3 0.000000 0.000000 10.583544 + + Unit Cell Volume: 1026.65378 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 0.593675 0.342758 -0.000000 + b_2 0.000000 0.685517 0.000000 + b_3 0.000000 -0.000000 0.593675 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | C 1 1.21443 0.86603 0.75000 | 8.27021 7.93766 7.93766 | + | C 2 1.21444 0.99793 0.75000 | 7.57221 9.14666 7.93766 | + | C 3 1.08253 0.99793 0.75000 | 6.17621 9.14666 7.93766 | + | C 4 0.95063 0.86603 0.75000 | 5.47821 7.93766 7.93766 | + | C 5 0.95063 0.73412 0.75000 | 6.17621 6.72866 7.93766 | + | C 6 1.08253 0.73412 0.75000 | 7.57221 6.72866 7.93766 | + | H 1 1.31676 0.86603 0.75000 | 9.35321 7.93766 7.93766 | + | H 2 1.31682 1.10027 0.75000 | 8.11421 10.08466 7.93766 | + | H 3 1.08249 1.10027 0.75000 | 5.63421 10.08466 7.93766 | + | H 4 0.84830 0.86603 0.75000 | 4.39521 7.93766 7.93766 | + | H 5 0.84825 0.63178 0.75000 | 5.63421 5.79066 7.93766 | + | H 6 1.08257 0.63178 0.75000 | 8.11421 5.79066 7.93766 | + *----------------------------------------------------------------------------* + + ------------ + K-POINT GRID + ------------ + + Grid size = 1 x 1 x 1 Total points = 1 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 15 | + | Number of input Bloch states : 15 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : T | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 100 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : 5 | + | Iterations between writing output : 1 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : T | + | Use phases for initial projections : F | + | Iterations before starting guiding centres: 0 | + | Iterations between using guiding centres : 1 | + *----------------------------------------------------------------------------* + Time to read parameters 0.003 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.593675 2 | + | 2 0.685517 6 | + | 3 0.906854 12 | + | 4 1.187350 8 | + | 5 1.327498 12 | + | 6 1.371034 18 | + | 7 1.494049 12 | + | 8 1.679166 12 | + | 9 1.781025 2 | + | 10 1.813707 24 | + | 11 1.908398 36 | + | 12 2.056550 6 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1, 2 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 2 | + | 2 6 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.000000 0.000000 0.593675 1.418641 | + | 2 0.000000 0.000000 -0.593675 1.418641 | + | 3 0.593675 0.342758 0.000000 0.709321 | + | 4 0.593675 -0.342758 0.000000 0.709321 | + | 5 0.000000 0.685517 0.000000 0.709321 | + | 6 0.000000 -0.685517 0.000000 0.709321 | + | 7 -0.593675 0.342758 0.000000 0.709321 | + | 8 -0.593675 -0.342758 0.000000 0.709321 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.000000 0.000000 0.593675 | + | 2 0.593675 0.342758 0.000000 | + | 3 0.593675 -0.342758 0.000000 | + | 4 0.000000 0.685517 0.000000 | + +----------------------------------------------------------------------------+ + + +----------------------------------------------------------------------------+ + | Gamma-point: number of the b-vectors is reduced by half | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.000000 0.000000 0.593675 2.837282 | + | 2 0.593675 0.342758 0.000000 1.418641 | + | 3 0.593675 -0.342758 0.000000 1.418641 | + | 4 0.000000 0.685517 0.000000 1.418641 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.008 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Wannierise: 0.09 Mb | + | plot_wannier: 0.09 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from benzene.mmn : Created on 2Apr2017 at 20:37:28 + + Reading projections from benzene.amn : Created on 2Apr2017 at 20:37:27 + + Time to read overlaps 0.002 (sec) + + Writing checkpoint file benzene.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 7.856344, 8.540917, 8.367552 ) 1.16683162 + WF centre and spread 2 ( 6.793370, 2.427088, 7.841216 ) 20.41433270 + WF centre and spread 3 ( 2.203127, 0.018153, 7.859230 ) 1.63997306 + WF centre and spread 4 ( 0.722077, 3.312014, -2.696563 ) 20.36222730 + WF centre and spread 5 ( 6.083730, 3.155483, 7.889899 ) 20.65178847 + WF centre and spread 6 ( 7.805909, 0.485374, 7.852849 ) 20.40241101 + WF centre and spread 7 ( 7.538964, 1.508533, 7.907647 ) 20.50550435 + WF centre and spread 8 ( 0.715996, -1.053333, 7.874516 ) 2.51593758 + WF centre and spread 9 ( 6.068470, 9.005076, 8.225172 ) 1.89911521 + WF centre and spread 10 ( 3.171895, -1.672003, 7.675130 ) 1.35380326 + WF centre and spread 11 ( 6.774436, 7.384933, 7.899030 ) 1.74434476 + WF centre and spread 12 ( 7.502533, 2.085810, 7.778473 ) 20.38361965 + WF centre and spread 13 ( 6.398952, 6.970098, -2.349551 ) 1.75931697 + WF centre and spread 14 ( 5.479288, 7.918645, 7.932886 ) 1.75253433 + WF centre and spread 15 ( 6.298596, 7.932442, 7.863802 ) 1.61244224 + Sum of centres and spreads ( 81.413687, 58.019232, 97.921288 ) 138.16418250 + + 0 0.138E+03 138.1641824694 0.01 <-- CONV + O_D= 112.0150874 O_OD= 16.4057748 O_TOT= 138.1641825 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 2.646439, -0.825234, -2.331796 ) 1.30631764 + WF centre and spread 2 ( 1.318954, -0.753226, -2.716007 ) 1.73946191 + WF centre and spread 3 ( 2.454216, 0.579133, -2.637540 ) 0.72480730 + WF centre and spread 4 ( 0.520119, -3.059376, -2.668175 ) 0.67865541 + WF centre and spread 5 ( 0.519733, 0.605447, -2.648063 ) 0.66340917 + WF centre and spread 6 ( 2.605615, -3.037397, -2.693454 ) 0.78328670 + WF centre and spread 7 ( 2.663189, -1.825163, -2.678032 ) 0.60633365 + WF centre and spread 8 ( 0.717462, -0.521457, -2.683276 ) 1.15293591 + WF centre and spread 9 ( 0.998110, -0.478391, -2.326455 ) 1.52362085 + WF centre and spread 10 ( 3.627065, -1.239283, -2.701021 ) 0.80229006 + WF centre and spread 11 ( 1.426631, -2.276256, -2.762027 ) 1.26148672 + WF centre and spread 12 ( 2.550638, -0.778166, -2.903244 ) 1.02048794 + WF centre and spread 13 ( 1.435201, -2.211170, -2.348111 ) 1.46542044 + WF centre and spread 14 ( -0.502509, -1.190828, -2.673526 ) 0.75630292 + WF centre and spread 15 ( 0.682902, -1.495381, -2.888245 ) 1.05438642 + Sum of centres and spreads ( 23.663766,-18.506746,-39.658972 ) 15.53920304 + + 1 -0.123E+03 15.5392030329 0.01 <-- CONV + O_D= 0.0009839 O_OD= 5.7948988 O_TOT= 15.5392030 <-- SPRD + Delta: O_D= -0.1120141E+03 O_OD= -0.1061088E+02 O_TOT= -0.1226250E+03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 2 + WF centre and spread 1 ( 2.584725, -0.770050, -2.344503 ) 1.11177031 + WF centre and spread 2 ( 1.658752, -0.028370, -2.604716 ) 0.72597803 + WF centre and spread 3 ( 2.554185, 0.621174, -2.652619 ) 0.63680228 + WF centre and spread 4 ( 0.512924, -3.069891, -2.647762 ) 0.62152779 + WF centre and spread 5 ( 0.519394, 0.618682, -2.650568 ) 0.61717331 + WF centre and spread 6 ( 2.647413, -3.070596, -2.655971 ) 0.62629235 + WF centre and spread 7 ( 2.648637, -1.832167, -2.660040 ) 0.58918866 + WF centre and spread 8 ( 0.563307, -0.619531, -2.837295 ) 0.71479558 + WF centre and spread 9 ( 0.761236, -0.608690, -2.429099 ) 1.55059561 + WF centre and spread 10 ( 3.710519, -1.228633, -2.649362 ) 0.62005418 + WF centre and spread 11 ( 1.521964, -2.369067, -2.891544 ) 0.95546215 + WF centre and spread 12 ( 2.552367, -0.727267, -2.941267 ) 1.13025229 + WF centre and spread 13 ( 1.510706, -2.281316, -2.340583 ) 1.30346860 + WF centre and spread 14 ( -0.546221, -1.230162, -2.644523 ) 0.62173342 + WF centre and spread 15 ( 0.533311, -1.833570, -2.719878 ) 0.60778641 + Sum of centres and spreads ( 23.733220,-18.429453,-39.669728 ) 12.43288097 + + 2 -0.311E+01 12.4328809698 0.01 <-- CONV + O_D= 0.0002644 O_OD= 2.6892963 O_TOT= 12.4328810 <-- SPRD + Delta: O_D= -0.7195172E-03 O_OD= -0.3105603E+01 O_TOT= -0.3106322E+01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 3 + WF centre and spread 1 ( 2.564602, -0.708614, -2.353785 ) 1.11978199 + WF centre and spread 2 ( 1.581915, -0.007954, -2.636077 ) 0.57328036 + WF centre and spread 3 ( 2.641481, 0.617615, -2.651931 ) 0.62578507 + WF centre and spread 4 ( 0.515190, -3.070553, -2.646088 ) 0.62217434 + WF centre and spread 5 ( 0.518757, 0.617528, -2.650213 ) 0.61975358 + WF centre and spread 6 ( 2.649267, -3.070670, -2.648856 ) 0.62181509 + WF centre and spread 7 ( 2.645945, -1.840420, -2.657642 ) 0.58016494 + WF centre and spread 8 ( 0.619456, -0.640477, -2.920603 ) 1.02662946 + WF centre and spread 9 ( 0.657141, -0.648232, -2.348337 ) 1.18070605 + WF centre and spread 10 ( 3.711456, -1.230291, -2.646254 ) 0.62232891 + WF centre and spread 11 ( 1.552858, -2.354308, -2.923067 ) 1.03690653 + WF centre and spread 12 ( 2.553523, -0.696416, -2.936372 ) 1.10432019 + WF centre and spread 13 ( 1.555388, -2.316499, -2.343454 ) 1.17659930 + WF centre and spread 14 ( -0.546669, -1.230675, -2.644735 ) 0.62194227 + WF centre and spread 15 ( 0.521110, -1.840652, -2.673854 ) 0.58239534 + Sum of centres and spreads ( 23.741418,-18.420618,-39.681266 ) 12.11458343 + + 3 -0.318E+00 12.1145834246 0.01 <-- CONV + O_D= 0.0002303 O_OD= 2.3710329 O_TOT= 12.1145834 <-- SPRD + Delta: O_D= -0.3413724E-04 O_OD= -0.3182634E+00 O_TOT= -0.3182975E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 4 + WF centre and spread 1 ( 2.548557, -0.691991, -2.350200 ) 1.11305268 + WF centre and spread 2 ( 1.581432, -0.000811, -2.647178 ) 0.58001687 + WF centre and spread 3 ( 2.644792, 0.617305, -2.646846 ) 0.62227946 + WF centre and spread 4 ( 0.515324, -3.070546, -2.645982 ) 0.62227150 + WF centre and spread 5 ( 0.519895, 0.617307, -2.647133 ) 0.62202199 + WF centre and spread 6 ( 2.649512, -3.070560, -2.646666 ) 0.62204632 + WF centre and spread 7 ( 2.645984, -1.841095, -2.654219 ) 0.58117221 + WF centre and spread 8 ( 0.623550, -0.656570, -2.933561 ) 1.07291670 + WF centre and spread 9 ( 0.637228, -0.663908, -2.347750 ) 1.12905704 + WF centre and spread 10 ( 3.711507, -1.230515, -2.645937 ) 0.62214814 + WF centre and spread 11 ( 1.567692, -2.344696, -2.932735 ) 1.07440055 + WF centre and spread 12 ( 2.549401, -0.683562, -2.936380 ) 1.09881145 + WF centre and spread 13 ( 1.570729, -2.327775, -2.347934 ) 1.13247102 + WF centre and spread 14 ( -0.546647, -1.230579, -2.645288 ) 0.62196525 + WF centre and spread 15 ( 0.519862, -1.841585, -2.657332 ) 0.58059309 + Sum of centres and spreads ( 23.738818,-18.419582,-39.685140 ) 12.09522427 + + 4 -0.194E-01 12.0952242644 0.01 <-- CONV + O_D= 0.0002418 O_OD= 2.3516622 O_TOT= 12.0952243 <-- SPRD + Delta: O_D= 0.1153277E-04 O_OD= -0.1937069E-01 O_TOT= -0.1935916E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 5 + WF centre and spread 1 ( 2.543897, -0.683118, -2.350547 ) 1.11054353 + WF centre and spread 2 ( 1.582172, -0.000245, -2.648489 ) 0.58038250 + WF centre and spread 3 ( 2.645010, 0.617235, -2.646150 ) 0.62220923 + WF centre and spread 4 ( 0.515375, -3.070561, -2.645913 ) 0.62226427 + WF centre and spread 5 ( 0.519846, 0.617218, -2.646267 ) 0.62226783 + WF centre and spread 6 ( 2.649498, -3.070575, -2.646089 ) 0.62214548 + WF centre and spread 7 ( 2.645840, -1.841387, -2.650706 ) 0.58090737 + WF centre and spread 8 ( 0.623113, -0.665173, -2.936248 ) 1.08915707 + WF centre and spread 9 ( 0.629550, -0.669602, -2.350088 ) 1.11487565 + WF centre and spread 10 ( 3.711527, -1.230540, -2.645897 ) 0.62205735 + WF centre and spread 11 ( 1.575225, -2.340148, -2.936222 ) 1.09029880 + WF centre and spread 12 ( 2.546427, -0.677836, -2.937193 ) 1.09752694 + WF centre and spread 13 ( 1.577134, -2.332371, -2.350410 ) 1.11558937 + WF centre and spread 14 ( -0.546650, -1.230549, -2.645649 ) 0.62199218 + WF centre and spread 15 ( 0.519539, -1.841757, -2.650804 ) 0.58042646 + Sum of centres and spreads ( 23.737503,-18.419411,-39.686671 ) 12.09264403 + + 5 -0.258E-02 12.0926440235 0.01 <-- CONV + O_D= 0.0002434 O_OD= 2.3490804 O_TOT= 12.0926440 <-- SPRD + Delta: O_D= 0.1558000E-05 O_OD= -0.2581799E-02 O_TOT= -0.2580241E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 6 + WF centre and spread 1 ( 2.542442, -0.678535, -2.351297 ) 1.10784908 + WF centre and spread 2 ( 1.582379, -0.000206, -2.647862 ) 0.58055918 + WF centre and spread 3 ( 2.645018, 0.617245, -2.645979 ) 0.62219409 + WF centre and spread 4 ( 0.515400, -3.070579, -2.645898 ) 0.62223565 + WF centre and spread 5 ( 0.519862, 0.617239, -2.646018 ) 0.62223870 + WF centre and spread 6 ( 2.649487, -3.070582, -2.645939 ) 0.62218023 + WF centre and spread 7 ( 2.645723, -1.841563, -2.648498 ) 0.58073918 + WF centre and spread 8 ( 0.622865, -0.669627, -2.937579 ) 1.09627718 + WF centre and spread 9 ( 0.626075, -0.672015, -2.351348 ) 1.10869403 + WF centre and spread 10 ( 3.711530, -1.230544, -2.645902 ) 0.62203762 + WF centre and spread 11 ( 1.579017, -2.338034, -2.937693 ) 1.09712574 + WF centre and spread 12 ( 2.544485, -0.675540, -2.937926 ) 1.09884262 + WF centre and spread 13 ( 1.579964, -2.334350, -2.351605 ) 1.10866386 + WF centre and spread 14 ( -0.546650, -1.230539, -2.645798 ) 0.62200761 + WF centre and spread 15 ( 0.519417, -1.841777, -2.648101 ) 0.58045460 + Sum of centres and spreads ( 23.737015,-18.419406,-39.687444 ) 12.09209936 + + 6 -0.545E-03 12.0920993563 0.01 <-- CONV + O_D= 0.0002437 O_OD= 2.3485354 O_TOT= 12.0920994 <-- SPRD + Delta: O_D= 0.2988344E-06 O_OD= -0.5449661E-03 O_TOT= -0.5446672E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 7 + WF centre and spread 1 ( 2.542043, -0.676204, -2.351896 ) 1.10577667 + WF centre and spread 2 ( 1.582438, -0.000210, -2.647113 ) 0.58056329 + WF centre and spread 3 ( 2.645016, 0.617246, -2.645927 ) 0.62220004 + WF centre and spread 4 ( 0.515411, -3.070588, -2.645894 ) 0.62221972 + WF centre and spread 5 ( 0.519865, 0.617245, -2.645938 ) 0.62222492 + WF centre and spread 6 ( 2.649478, -3.070588, -2.645899 ) 0.62219379 + WF centre and spread 7 ( 2.645648, -1.841663, -2.647257 ) 0.58063796 + WF centre and spread 8 ( 0.622790, -0.671836, -2.938264 ) 1.09965447 + WF centre and spread 9 ( 0.624423, -0.673070, -2.352025 ) 1.10578697 + WF centre and spread 10 ( 3.711531, -1.230540, -2.645901 ) 0.62202885 + WF centre and spread 11 ( 1.580831, -2.337037, -2.938374 ) 1.10015649 + WF centre and spread 12 ( 2.543342, -0.674603, -2.938406 ) 1.10039757 + WF centre and spread 13 ( 1.581274, -2.335249, -2.352180 ) 1.10563212 + WF centre and spread 14 ( -0.546651, -1.230533, -2.645852 ) 0.62201323 + WF centre and spread 15 ( 0.519367, -1.841776, -2.646924 ) 0.58048520 + Sum of centres and spreads ( 23.736806,-18.419406,-39.687850 ) 12.09197128 + + 7 -0.128E-03 12.0919712798 0.01 <-- CONV + O_D= 0.0002437 O_OD= 2.3484073 O_TOT= 12.0919713 <-- SPRD + Delta: O_D= 0.3990561E-07 O_OD= -0.1281164E-03 O_TOT= -0.1280765E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 8 + WF centre and spread 1 ( 2.541967, -0.675043, -2.352283 ) 1.10448872 + WF centre and spread 2 ( 1.582450, -0.000221, -2.646584 ) 0.58053657 + WF centre and spread 3 ( 2.645017, 0.617246, -2.645905 ) 0.62220464 + WF centre and spread 4 ( 0.515416, -3.070592, -2.645891 ) 0.62221165 + WF centre and spread 5 ( 0.519865, 0.617246, -2.645908 ) 0.62221777 + WF centre and spread 6 ( 2.649472, -3.070592, -2.645889 ) 0.62219985 + WF centre and spread 7 ( 2.645605, -1.841716, -2.646595 ) 0.58058043 + WF centre and spread 8 ( 0.622785, -0.672912, -2.938621 ) 1.10130100 + WF centre and spread 9 ( 0.623621, -0.673542, -2.352383 ) 1.10436999 + WF centre and spread 10 ( 3.711532, -1.230535, -2.645896 ) 0.62202315 + WF centre and spread 11 ( 1.581685, -2.336556, -2.938703 ) 1.10156645 + WF centre and spread 12 ( 2.542716, -0.674211, -2.938685 ) 1.10149101 + WF centre and spread 13 ( 1.581892, -2.335673, -2.352461 ) 1.10423082 + WF centre and spread 14 ( -0.546651, -1.230531, -2.645873 ) 0.62201544 + WF centre and spread 15 ( 0.519345, -1.841774, -2.646387 ) 0.58050250 + Sum of centres and spreads ( 23.736715,-18.419406,-39.688063 ) 12.09193999 + + 8 -0.313E-04 12.0919399882 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483760 O_TOT= 12.0919400 <-- SPRD + Delta: O_D= -0.8269352E-08 O_OD= -0.3128328E-04 O_TOT= -0.3129155E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 9 + WF centre and spread 1 ( 2.541975, -0.674470, -2.352507 ) 1.10375892 + WF centre and spread 2 ( 1.582449, -0.000229, -2.646265 ) 0.58051353 + WF centre and spread 3 ( 2.645017, 0.617245, -2.645896 ) 0.62220702 + WF centre and spread 4 ( 0.515418, -3.070594, -2.645889 ) 0.62220768 + WF centre and spread 5 ( 0.519865, 0.617246, -2.645896 ) 0.62221443 + WF centre and spread 6 ( 2.649468, -3.070594, -2.645886 ) 0.62220267 + WF centre and spread 7 ( 2.645582, -1.841743, -2.646249 ) 0.58054945 + WF centre and spread 8 ( 0.622799, -0.673434, -2.938807 ) 1.10211646 + WF centre and spread 9 ( 0.623228, -0.673753, -2.352569 ) 1.10366431 + WF centre and spread 10 ( 3.711532, -1.230532, -2.645892 ) 0.62201979 + WF centre and spread 11 ( 1.582087, -2.336320, -2.938865 ) 1.10224306 + WF centre and spread 12 ( 2.542386, -0.674045, -2.938837 ) 1.10214719 + WF centre and spread 13 ( 1.582184, -2.335880, -2.352601 ) 1.10356007 + WF centre and spread 14 ( -0.546651, -1.230530, -2.645880 ) 0.62201638 + WF centre and spread 15 ( 0.519335, -1.841772, -2.646133 ) 0.58051128 + Sum of centres and spreads ( 23.736674,-18.419406,-39.688173 ) 12.09193224 + + 9 -0.775E-05 12.0919322377 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483683 O_TOT= 12.0919322 <-- SPRD + Delta: O_D= -0.1170958E-07 O_OD= -0.7738788E-05 O_TOT= -0.7750498E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( 2.541996, -0.674190, -2.352629 ) 1.10336374 + WF centre and spread 2 ( 1.582446, -0.000235, -2.646087 ) 0.58049874 + WF centre and spread 3 ( 2.645018, 0.617245, -2.645891 ) 0.62220814 + WF centre and spread 4 ( 0.515419, -3.070595, -2.645888 ) 0.62220576 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645891 ) 0.62221291 + WF centre and spread 6 ( 2.649467, -3.070595, -2.645886 ) 0.62220400 + WF centre and spread 7 ( 2.645570, -1.841757, -2.646072 ) 0.58053323 + WF centre and spread 8 ( 0.622814, -0.673687, -2.938904 ) 1.10252426 + WF centre and spread 9 ( 0.623034, -0.673849, -2.352665 ) 1.10330868 + WF centre and spread 10 ( 3.711533, -1.230531, -2.645889 ) 0.62201794 + WF centre and spread 11 ( 1.582277, -2.336203, -2.938946 ) 1.10257429 + WF centre and spread 12 ( 2.542216, -0.673973, -2.938919 ) 1.10251431 + WF centre and spread 13 ( 1.582323, -2.335982, -2.352671 ) 1.10323186 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645884 ) 0.62201681 + WF centre and spread 15 ( 0.519330, -1.841771, -2.646009 ) 0.58051565 + Sum of centres and spreads ( 23.736655,-18.419406,-39.688231 ) 12.09193031 + + 10 -0.193E-05 12.0919303074 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483664 O_TOT= 12.0919303 <-- SPRD + Delta: O_D= -0.8039060E-08 O_OD= -0.1922269E-05 O_TOT= -0.1930308E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 11 + WF centre and spread 1 ( 2.542013, -0.674052, -2.352695 ) 1.10315494 + WF centre and spread 2 ( 1.582444, -0.000238, -2.645991 ) 0.58049021 + WF centre and spread 3 ( 2.645018, 0.617244, -2.645888 ) 0.62220866 + WF centre and spread 4 ( 0.515419, -3.070595, -2.645887 ) 0.62220483 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645888 ) 0.62221222 + WF centre and spread 6 ( 2.649466, -3.070596, -2.645886 ) 0.62220464 + WF centre and spread 7 ( 2.645563, -1.841764, -2.645981 ) 0.58052486 + WF centre and spread 8 ( 0.622825, -0.673810, -2.938953 ) 1.10272951 + WF centre and spread 9 ( 0.622938, -0.673892, -2.352714 ) 1.10312819 + WF centre and spread 10 ( 3.711533, -1.230530, -2.645888 ) 0.62201697 + WF centre and spread 11 ( 1.582367, -2.336145, -2.938987 ) 1.10273856 + WF centre and spread 12 ( 2.542129, -0.673943, -2.938961 ) 1.10271243 + WF centre and spread 13 ( 1.582389, -2.336033, -2.352706 ) 1.10306899 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645885 ) 0.62201701 + WF centre and spread 15 ( 0.519328, -1.841771, -2.645948 ) 0.58051781 + Sum of centres and spreads ( 23.736647,-18.419406,-39.688260 ) 12.09192983 + + 11 -0.483E-06 12.0919298245 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483659 O_TOT= 12.0919298 <-- SPRD + Delta: O_D= -0.4693319E-08 O_OD= -0.4782105E-06 O_TOT= -0.4829038E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 12 + WF centre and spread 1 ( 2.542025, -0.673985, -2.352729 ) 1.10304616 + WF centre and spread 2 ( 1.582443, -0.000239, -2.645940 ) 0.58048553 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645887 ) 0.62220889 + WF centre and spread 4 ( 0.515419, -3.070596, -2.645887 ) 0.62220439 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645887 ) 0.62221191 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220494 + WF centre and spread 7 ( 2.645560, -1.841768, -2.645934 ) 0.58052059 + WF centre and spread 8 ( 0.622832, -0.673869, -2.938979 ) 1.10283323 + WF centre and spread 9 ( 0.622890, -0.673911, -2.352740 ) 1.10303621 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645887 ) 0.62201647 + WF centre and spread 11 ( 1.582410, -2.336115, -2.939008 ) 1.10282072 + WF centre and spread 12 ( 2.542086, -0.673930, -2.938983 ) 1.10281722 + WF centre and spread 13 ( 1.582420, -2.336059, -2.352724 ) 1.10298745 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645885 ) 0.62201710 + WF centre and spread 15 ( 0.519327, -1.841770, -2.645917 ) 0.58051889 + Sum of centres and spreads ( 23.736643,-18.419406,-39.688275 ) 12.09192971 + + 12 -0.122E-06 12.0919297028 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483658 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.2570210E-08 O_OD= -0.1191213E-06 O_TOT= -0.1216915E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 13 + WF centre and spread 1 ( 2.542032, -0.673952, -2.352747 ) 1.10298996 + WF centre and spread 2 ( 1.582442, -0.000240, -2.645914 ) 0.58048304 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645887 ) 0.62220899 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220418 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645887 ) 0.62221177 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220509 + WF centre and spread 7 ( 2.645559, -1.841769, -2.645911 ) 0.58051841 + WF centre and spread 8 ( 0.622837, -0.673898, -2.938992 ) 1.10288579 + WF centre and spread 9 ( 0.622867, -0.673919, -2.352753 ) 1.10298922 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645887 ) 0.62201622 + WF centre and spread 11 ( 1.582430, -2.336100, -2.939019 ) 1.10286204 + WF centre and spread 12 ( 2.542064, -0.673925, -2.938995 ) 1.10287200 + WF centre and spread 13 ( 1.582435, -2.336072, -2.352733 ) 1.10294640 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201714 + WF centre and spread 15 ( 0.519327, -1.841770, -2.645902 ) 0.58051943 + Sum of centres and spreads ( 23.736641,-18.419406,-39.688283 ) 12.09192968 + + 13 -0.311E-07 12.0919296717 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.1364197E-08 O_OD= -0.2972583E-07 O_TOT= -0.3109002E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 14 + WF centre and spread 1 ( 2.542036, -0.673936, -2.352756 ) 1.10296106 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645900 ) 0.58048173 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220903 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220408 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221171 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220516 + WF centre and spread 7 ( 2.645558, -1.841770, -2.645899 ) 0.58051730 + WF centre and spread 8 ( 0.622840, -0.673912, -2.938999 ) 1.10291246 + WF centre and spread 9 ( 0.622855, -0.673923, -2.352759 ) 1.10296520 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201610 + WF centre and spread 11 ( 1.582440, -2.336093, -2.939024 ) 1.10288289 + WF centre and spread 12 ( 2.542053, -0.673922, -2.939000 ) 1.10290044 + WF centre and spread 13 ( 1.582442, -2.336078, -2.352738 ) 1.10292565 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201716 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645894 ) 0.58051970 + Sum of centres and spreads ( 23.736640,-18.419406,-39.688287 ) 12.09192967 + + 14 -0.815E-08 12.0919296636 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.7127239E-09 O_OD= -0.7435091E-08 O_TOT= -0.8147815E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 15 + WF centre and spread 1 ( 2.542039, -0.673929, -2.352761 ) 1.10294625 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645893 ) 0.58048105 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220905 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220403 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221168 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220520 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645892 ) 0.58051674 + WF centre and spread 8 ( 0.622841, -0.673919, -2.939002 ) 1.10292601 + WF centre and spread 9 ( 0.622849, -0.673925, -2.352763 ) 1.10295290 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201604 + WF centre and spread 11 ( 1.582445, -2.336089, -2.939027 ) 1.10289344 + WF centre and spread 12 ( 2.542047, -0.673922, -2.939003 ) 1.10291514 + WF centre and spread 13 ( 1.582446, -2.336082, -2.352740 ) 1.10291514 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201717 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645890 ) 0.58051984 + Sum of centres and spreads ( 23.736640,-18.419406,-39.688289 ) 12.09192967 + + 15 -0.223E-08 12.0919296613 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.3681369E-09 O_OD= -0.1864748E-08 O_TOT= -0.2232886E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 16 + WF centre and spread 1 ( 2.542040, -0.673925, -2.352763 ) 1.10293866 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645890 ) 0.58048069 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220400 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221166 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220522 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645889 ) 0.58051646 + WF centre and spread 8 ( 0.622842, -0.673923, -2.939004 ) 1.10293290 + WF centre and spread 9 ( 0.622846, -0.673925, -2.352765 ) 1.10294661 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201601 + WF centre and spread 11 ( 1.582447, -2.336087, -2.939028 ) 1.10289879 + WF centre and spread 12 ( 2.542044, -0.673921, -2.939005 ) 1.10292272 + WF centre and spread 13 ( 1.582447, -2.336083, -2.352741 ) 1.10290981 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201717 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645888 ) 0.58051991 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688290 ) 12.09192967 + + 16 -0.661E-09 12.0919296607 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.1914647E-09 O_OD= -0.4690719E-09 O_TOT= -0.6605365E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 17 + WF centre and spread 1 ( 2.542041, -0.673923, -2.352764 ) 1.10293479 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645888 ) 0.58048051 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220399 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221166 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645888 ) 0.58051631 + WF centre and spread 8 ( 0.622843, -0.673924, -2.939005 ) 1.10293640 + WF centre and spread 9 ( 0.622845, -0.673926, -2.352765 ) 1.10294339 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201599 + WF centre and spread 11 ( 1.582448, -2.336086, -2.939029 ) 1.10290150 + WF centre and spread 12 ( 2.542043, -0.673921, -2.939006 ) 1.10292662 + WF centre and spread 13 ( 1.582448, -2.336084, -2.352742 ) 1.10290710 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645887 ) 0.58051994 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688290 ) 12.09192967 + + 17 -0.216E-09 12.0919296605 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.9760390E-10 O_OD= -0.1183338E-09 O_TOT= -0.2159375E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 18 + WF centre and spread 1 ( 2.542041, -0.673922, -2.352765 ) 1.10293280 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645887 ) 0.58048042 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220399 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221166 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645887 ) 0.58051624 + WF centre and spread 8 ( 0.622843, -0.673925, -2.939005 ) 1.10293818 + WF centre and spread 9 ( 0.622844, -0.673926, -2.352766 ) 1.10294174 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201598 + WF centre and spread 11 ( 1.582448, -2.336086, -2.939029 ) 1.10290288 + WF centre and spread 12 ( 2.542042, -0.673921, -2.939006 ) 1.10292862 + WF centre and spread 13 ( 1.582448, -2.336085, -2.352742 ) 1.10290572 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645887 ) 0.58051996 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688290 ) 12.09192967 + + 18 -0.765E-10 12.0919296604 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.4656146E-10 O_OD= -0.2997069E-10 O_TOT= -0.7653256E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 19 + WF centre and spread 1 ( 2.542041, -0.673922, -2.352765 ) 1.10293179 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645887 ) 0.58048037 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220398 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221165 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645886 ) 0.58051620 + WF centre and spread 8 ( 0.622843, -0.673926, -2.939006 ) 1.10293909 + WF centre and spread 9 ( 0.622844, -0.673926, -2.352766 ) 1.10294089 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201598 + WF centre and spread 11 ( 1.582448, -2.336085, -2.939029 ) 1.10290358 + WF centre and spread 12 ( 2.542042, -0.673921, -2.939006 ) 1.10292965 + WF centre and spread 13 ( 1.582449, -2.336085, -2.352742 ) 1.10290502 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645886 ) 0.58051997 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688291 ) 12.09192967 + + 19 -0.300E-10 12.0919296604 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.2242642E-10 O_OD= -0.7617018E-11 O_TOT= -0.3004352E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 20 + WF centre and spread 1 ( 2.542041, -0.673921, -2.352765 ) 1.10293128 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645886 ) 0.58048035 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220398 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221165 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645886 ) 0.58051618 + WF centre and spread 8 ( 0.622843, -0.673926, -2.939006 ) 1.10293955 + WF centre and spread 9 ( 0.622843, -0.673926, -2.352766 ) 1.10294046 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201598 + WF centre and spread 11 ( 1.582449, -2.336085, -2.939029 ) 1.10290393 + WF centre and spread 12 ( 2.542042, -0.673921, -2.939006 ) 1.10293018 + WF centre and spread 13 ( 1.582449, -2.336085, -2.352743 ) 1.10290467 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645886 ) 0.58051997 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688291 ) 12.09192967 + + 20 -0.211E-10 12.0919296603 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.1920847E-10 O_OD= -0.1932676E-11 O_TOT= -0.2114042E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 21 + WF centre and spread 1 ( 2.542041, -0.673921, -2.352765 ) 1.10293101 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645886 ) 0.58048034 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220398 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221165 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645886 ) 0.58051617 + WF centre and spread 8 ( 0.622843, -0.673926, -2.939006 ) 1.10293979 + WF centre and spread 9 ( 0.622843, -0.673926, -2.352766 ) 1.10294024 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201598 + WF centre and spread 11 ( 1.582449, -2.336085, -2.939029 ) 1.10290411 + WF centre and spread 12 ( 2.542042, -0.673921, -2.939007 ) 1.10293045 + WF centre and spread 13 ( 1.582449, -2.336085, -2.352743 ) 1.10290449 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645886 ) 0.58051998 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688291 ) 12.09192967 + + 21 -0.464E-11 12.0919296603 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.4139171E-11 O_OD= -0.4973799E-12 O_TOT= -0.4636291E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 22 + WF centre and spread 1 ( 2.542041, -0.673921, -2.352765 ) 1.10293088 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645886 ) 0.58048033 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220398 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221165 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645886 ) 0.58051617 + WF centre and spread 8 ( 0.622843, -0.673926, -2.939006 ) 1.10293991 + WF centre and spread 9 ( 0.622843, -0.673926, -2.352766 ) 1.10294013 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201597 + WF centre and spread 11 ( 1.582449, -2.336085, -2.939029 ) 1.10290421 + WF centre and spread 12 ( 2.542041, -0.673921, -2.939007 ) 1.10293059 + WF centre and spread 13 ( 1.582449, -2.336085, -2.352743 ) 1.10290440 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645886 ) 0.58051998 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688291 ) 12.09192967 + + 22 -0.435E-11 12.0919296603 0.02 <-- CONV + O_D= 0.0002437 O_OD= 2.3483657 O_TOT= 12.0919297 <-- SPRD + Delta: O_D= -0.4236150E-11 O_OD= -0.1136868E-12 O_TOT= -0.4350298E-11 <-- DLTA + ------------------------------------------------------------------------------ + + <<< Delta < 1.000E-10 over 5 iterations >>> + <<< Wannierisation convergence criteria satisfied >>> + + Final State + WF centre and spread 1 ( 2.542041, -0.673921, -2.352765 ) 1.10293088 + WF centre and spread 2 ( 1.582441, -0.000241, -2.645886 ) 0.58048033 + WF centre and spread 3 ( 2.645019, 0.617244, -2.645886 ) 0.62220906 + WF centre and spread 4 ( 0.515420, -3.070596, -2.645886 ) 0.62220398 + WF centre and spread 5 ( 0.519864, 0.617246, -2.645886 ) 0.62221165 + WF centre and spread 6 ( 2.649465, -3.070596, -2.645886 ) 0.62220523 + WF centre and spread 7 ( 2.645557, -1.841771, -2.645886 ) 0.58051617 + WF centre and spread 8 ( 0.622843, -0.673926, -2.939006 ) 1.10293991 + WF centre and spread 9 ( 0.622843, -0.673926, -2.352766 ) 1.10294013 + WF centre and spread 10 ( 3.711533, -1.230529, -2.645886 ) 0.62201597 + WF centre and spread 11 ( 1.582449, -2.336085, -2.939029 ) 1.10290421 + WF centre and spread 12 ( 2.542041, -0.673921, -2.939007 ) 1.10293059 + WF centre and spread 13 ( 1.582449, -2.336085, -2.352743 ) 1.10290440 + WF centre and spread 14 ( -0.546652, -1.230529, -2.645886 ) 0.62201718 + WF centre and spread 15 ( 0.519326, -1.841770, -2.645886 ) 0.58051998 + Sum of centres and spreads ( 23.736639,-18.419406,-39.688291 ) 12.09192967 + + Spreads (Ang^2) Omega I = 9.743320252 + ================ Omega D = 0.000243670 + Omega OD = 2.348365739 + Final Spread (Ang^2) Omega Total = 12.091929660 + ------------------------------------------------------------------------------ + Time for wannierise 0.008 (sec) + + Writing checkpoint file benzene.chk... done + + Total Execution Time 0.020 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.008| + |overlap: read : 1 0.002| + |wann: main_gamma : 1 0.008| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win index b0fc0f69d..f275ca3f7 100644 --- a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win @@ -14,8 +14,8 @@ num_wann = 15 ################################# num_iter = 100 -#conv_tol = 1e-10 -#conv_window = 5 +conv_tol = 1e-10 +conv_window = 5 #translate_home_cell=true From 6dbd86bb7a301a33de43a99697da5f5ed7cd381a Mon Sep 17 00:00:00 2001 From: Giovanni Pizzi Date: Mon, 3 Apr 2017 22:43:48 +0200 Subject: [PATCH 5/5] Committing fix for #130 (thanks to J. Yates) --- .gitignore | 1 + src/wannierise.F90 | 4 ++++ test-suite/tests/testw90_benzene_gamma_val/benzene.win | 4 ++-- 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/.gitignore b/.gitignore index a586a01e0..4193c31fd 100644 --- a/.gitignore +++ b/.gitignore @@ -5,3 +5,4 @@ make.inc w90chk2chk.x libwannier.a *~ +*.x.dSYM \ No newline at end of file diff --git a/src/wannierise.F90 b/src/wannierise.F90 index 13ac32e96..88528db11 100644 --- a/src/wannierise.F90 +++ b/src/wannierise.F90 @@ -2515,6 +2515,10 @@ subroutine wann_main_gamma cz=cmplx_0 + ! Set up the MPI arrays for a serial run. + allocate( counts(0:0), displs(0:0), stat=ierr ) + if (ierr/=0) call io_error('Error in allocating counts and displs in wann_main_gamma') + counts(0)=0; displs(0)=0 ! store original U before rotating !~ ! phase factor ph_g is applied to u_matrix !~ ! NB: ph_g is applied to u_matrix_opt if (have_disentangled) diff --git a/test-suite/tests/testw90_benzene_gamma_val/benzene.win b/test-suite/tests/testw90_benzene_gamma_val/benzene.win index e5775743d..f619892db 100644 --- a/test-suite/tests/testw90_benzene_gamma_val/benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val/benzene.win @@ -14,11 +14,11 @@ num_iter = 100 conv_tol = 1e-10 conv_window = 5 -translate_home_cell=true +#translate_home_cell=true guiding_centres = true -iprint = 2 +#iprint = 4 ## Plotting ################# #restart = plot