From 2730a1c043bc86cdd85b217fdfe7f2918b26d2b7 Mon Sep 17 00:00:00 2001 From: sponce Date: Tue, 21 Jun 2016 13:48:08 +0000 Subject: [PATCH] Testing of time-reversal in EPW git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12516 c92efa57-630b-4861-b058-cf58834340f0 --- test-suite/epw_base/pp.py | 4 +- test-suite/epw_trev/C.UPF | 1072 +++ test-suite/epw_trev/Si.pz-vbc.UPF | 895 +++ .../benchmark.out.SVN.inp=epw.in.args=3. | 6576 +++++++++++++++++ .../benchmark.out.SVN.inp=nscf_epw.in.args=1. | 315 + .../benchmark.out.SVN.inp=ph.in.args=2. | 2505 +++++++ .../benchmark.out.SVN.inp=scf.in.args=1 | 369 + .../benchmark.out.SVN.inp=scf_epw.in.args=1. | 299 + test-suite/epw_trev/epw.in | 68 + test-suite/epw_trev/nscf_epw.in | 58 + test-suite/epw_trev/ph.in | 12 + test-suite/epw_trev/pp.in | 2 + test-suite/epw_trev/pp.py | 31 + test-suite/epw_trev/scf.in | 34 + test-suite/epw_trev/scf_epw.in | 34 + test-suite/extract-epw.x | 41 + test-suite/jobconfig | 4 + test-suite/run-epw.sh | 6 +- test-suite/userconfig.tmp | 9 +- 19 files changed, 12327 insertions(+), 7 deletions(-) create mode 100644 test-suite/epw_trev/C.UPF create mode 100644 test-suite/epw_trev/Si.pz-vbc.UPF create mode 100644 test-suite/epw_trev/benchmark.out.SVN.inp=epw.in.args=3. create mode 100644 test-suite/epw_trev/benchmark.out.SVN.inp=nscf_epw.in.args=1. create mode 100644 test-suite/epw_trev/benchmark.out.SVN.inp=ph.in.args=2. create mode 100644 test-suite/epw_trev/benchmark.out.SVN.inp=scf.in.args=1 create mode 100644 test-suite/epw_trev/benchmark.out.SVN.inp=scf_epw.in.args=1. create mode 100644 test-suite/epw_trev/epw.in create mode 100644 test-suite/epw_trev/nscf_epw.in create mode 100644 test-suite/epw_trev/ph.in create mode 100644 test-suite/epw_trev/pp.in create mode 100644 test-suite/epw_trev/pp.py create mode 100644 test-suite/epw_trev/scf.in create mode 100644 test-suite/epw_trev/scf_epw.in diff --git a/test-suite/epw_base/pp.py b/test-suite/epw_base/pp.py index ca36eadc8..a683e7be6 100644 --- a/test-suite/epw_base/pp.py +++ b/test-suite/epw_base/pp.py @@ -2,8 +2,6 @@ # Post-processing script QE --> EPW # 14/07/2015 - Samuel Ponce # - -import numpy as np import os # Enter the number of irr. q-points @@ -20,7 +18,7 @@ except ValueError: os.system('mkdir save') -for iqpt in np.arange(1,nqpt+1): +for iqpt in range(nqpt+1): label = str(iqpt) os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label) diff --git a/test-suite/epw_trev/C.UPF b/test-suite/epw_trev/C.UPF new file mode 100644 index 000000000..45b054996 --- /dev/null +++ b/test-suite/epw_trev/C.UPF @@ -0,0 +1,1072 @@ + +Generated using Fritz-Haber code +Author: Feliciano Giustino Generation date: 2005-09-18 +Info: automatically converted from FHI format + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu (eV) +2s 0 0 2.00 1.4981530 0.00000000000 -13.6446577 +2p 0 1 2.00 1.4981530 0.00000000000 -5.4206290 +3d 0 2 0.00 1.4981530 0.00000000000 -5.4206290 + + + + + 0 Version Number + C Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + -5.34834 Total energy (Ha) + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 461 Number of points in mesh + 3 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 2s 0 2.00 + 2p 1 2.00 + 3d 2 0.00 + + + + + + 1.04166666667E-03 1.06739583333E-03 1.09376051042E-03 1.12077639502E-03 + 1.14845957198E-03 1.17682652341E-03 1.20589413854E-03 1.23567972376E-03 + 1.26620101294E-03 1.29747617796E-03 1.32952383955E-03 1.36236307839E-03 + 1.39601344642E-03 1.43049497855E-03 1.46582820452E-03 1.50203416117E-03 + 1.53913440495E-03 1.57715102476E-03 1.61610665507E-03 1.65602448945E-03 + 1.69692829434E-03 1.73884242321E-03 1.78179183106E-03 1.82580208929E-03 + 1.87089940089E-03 1.91711061609E-03 1.96446324831E-03 2.01298549055E-03 + 2.06270623216E-03 2.11365507610E-03 2.16586235648E-03 2.21935915668E-03 + 2.27417732785E-03 2.33034950785E-03 2.38790914069E-03 2.44689049647E-03 + 2.50732869173E-03 2.56925971042E-03 2.63272042526E-03 2.69774861977E-03 + 2.76438301068E-03 2.83266327104E-03 2.90263005383E-03 2.97432501616E-03 + 3.04779084406E-03 3.12307127791E-03 3.20021113848E-03 3.27925635360E-03 + 3.36025398553E-03 3.44325225897E-03 3.52830058977E-03 3.61544961434E-03 + 3.70475121981E-03 3.79625857494E-03 3.89002616174E-03 3.98610980794E-03 + 4.08456672019E-03 4.18545551818E-03 4.28883626948E-03 4.39477052534E-03 + 4.50332135731E-03 4.61455339484E-03 4.72853286369E-03 4.84532762542E-03 + 4.96500721777E-03 5.08764289605E-03 5.21330767558E-03 5.34207637517E-03 + 5.47402566164E-03 5.60923409548E-03 5.74778217764E-03 5.88975239742E-03 + 6.03522928164E-03 6.18429944490E-03 6.33705164119E-03 6.49357681672E-03 + 6.65396816410E-03 6.81832117775E-03 6.98673371084E-03 7.15930603350E-03 + 7.33614089253E-03 7.51734357257E-03 7.70302195881E-03 7.89328660120E-03 + 8.08825078025E-03 8.28803057452E-03 8.49274492971E-03 8.70251572947E-03 + 8.91746786799E-03 9.13772932433E-03 9.36343123864E-03 9.59470799024E-03 + 9.83169727759E-03 1.00745402004E-02 1.03233813433E-02 1.05783688625E-02 + 1.08396545734E-02 1.11073940413E-02 1.13817466742E-02 1.16628758170E-02 + 1.19509488497E-02 1.22461372863E-02 1.25486168773E-02 1.28585677141E-02 + 1.31761743367E-02 1.35016258428E-02 1.38351160011E-02 1.41768433663E-02 + 1.45270113975E-02 1.48858285790E-02 1.52535085449E-02 1.56302702059E-02 + 1.60163378800E-02 1.64119414257E-02 1.68173163789E-02 1.72327040934E-02 + 1.76583518846E-02 1.80945131761E-02 1.85414476516E-02 1.89994214085E-02 + 1.94687071173E-02 1.99495841831E-02 2.04423389125E-02 2.09472646836E-02 + 2.14646621213E-02 2.19948392757E-02 2.25381118058E-02 2.30948031674E-02 + 2.36652448056E-02 2.42497763523E-02 2.48487458282E-02 2.54625098502E-02 + 2.60914338435E-02 2.67358922594E-02 2.73962687982E-02 2.80729566375E-02 + 2.87663586665E-02 2.94768877255E-02 3.02049668524E-02 3.09510295336E-02 + 3.17155199631E-02 3.24988933062E-02 3.33016159709E-02 3.41241658853E-02 + 3.49670327827E-02 3.58307184924E-02 3.67157372392E-02 3.76226159490E-02 + 3.85518945629E-02 3.95041263587E-02 4.04798782797E-02 4.14797312732E-02 + 4.25042806357E-02 4.35541363674E-02 4.46299235356E-02 4.57322826470E-02 + 4.68618700284E-02 4.80193582181E-02 4.92054363660E-02 5.04208106443E-02 + 5.16662046672E-02 5.29423599225E-02 5.42500362126E-02 5.55900121070E-02 + 5.69630854061E-02 5.83700736156E-02 5.98118144339E-02 6.12891662504E-02 + 6.28030086568E-02 6.43542429706E-02 6.59437927720E-02 6.75726044535E-02 + 6.92416477835E-02 7.09519164837E-02 7.27044288209E-02 7.45002282127E-02 + 7.63403838496E-02 7.82259913307E-02 8.01581733165E-02 8.21380801975E-02 + 8.41668907783E-02 8.62458129806E-02 8.83760845612E-02 9.05589738498E-02 + 9.27957805039E-02 9.50878362824E-02 9.74365058385E-02 9.98431875328E-02 + 1.02309314265E-01 1.04836354327E-01 1.07425812279E-01 1.10079229842E-01 + 1.12798186819E-01 1.15584302034E-01 1.18439234294E-01 1.21364683381E-01 + 1.24362391061E-01 1.27434142120E-01 1.30581765430E-01 1.33807135036E-01 + 1.37112171272E-01 1.40498841902E-01 1.43969163297E-01 1.47525201631E-01 + 1.51169074111E-01 1.54902950241E-01 1.58729053112E-01 1.62649660724E-01 + 1.66667107344E-01 1.70783784896E-01 1.75002144382E-01 1.79324697349E-01 + 1.83754017373E-01 1.88292741602E-01 1.92943572320E-01 1.97709278556E-01 + 2.02592697737E-01 2.07596737371E-01 2.12724376784E-01 2.17978668890E-01 + 2.23362742012E-01 2.28879801740E-01 2.34533132843E-01 2.40326101224E-01 + 2.46262155924E-01 2.52344831175E-01 2.58577748505E-01 2.64964618893E-01 + 2.71509244980E-01 2.78215523331E-01 2.85087446757E-01 2.92129106692E-01 + 2.99344695628E-01 3.06738509610E-01 3.14314950797E-01 3.22078530082E-01 + 3.30033869775E-01 3.38185706358E-01 3.46538893305E-01 3.55098403970E-01 + 3.63869334548E-01 3.72856907111E-01 3.82066472717E-01 3.91503514593E-01 + 4.01173651403E-01 4.11082640593E-01 4.21236381816E-01 4.31640920446E-01 + 4.42302451181E-01 4.53227321726E-01 4.64422036572E-01 4.75893260876E-01 + 4.87647824419E-01 4.99692725682E-01 5.12035136007E-01 5.24682403866E-01 + 5.37642059242E-01 5.50921818105E-01 5.64529587012E-01 5.78473467811E-01 + 5.92761762466E-01 6.07402977999E-01 6.22405831556E-01 6.37779255595E-01 + 6.53532403208E-01 6.69674653568E-01 6.86215617511E-01 7.03165143263E-01 + 7.20533322302E-01 7.38330495363E-01 7.56567258598E-01 7.75254469886E-01 + 7.94403255292E-01 8.14025015697E-01 8.34131433585E-01 8.54734479995E-01 + 8.75846421651E-01 8.97479828265E-01 9.19647580023E-01 9.42362875250E-01 + 9.65639238269E-01 9.89490527454E-01 1.01393094348E+00 1.03897503779E+00 + 1.06463772122E+00 1.09093427293E+00 1.11788034948E+00 1.14549199411E+00 + 1.17378564636E+00 1.20277815183E+00 1.23248677218E+00 1.26292919545E+00 + 1.29412354658E+00 1.32608839818E+00 1.35884278161E+00 1.39240619832E+00 + 1.42679863142E+00 1.46204055761E+00 1.49815295939E+00 1.53515733748E+00 + 1.57307572372E+00 1.61193069409E+00 1.65174538224E+00 1.69254349318E+00 + 1.73434931746E+00 1.77718774560E+00 1.82108428292E+00 1.86606506471E+00 + 1.91215687181E+00 1.95938714654E+00 2.00778400906E+00 2.05737627408E+00 + 2.10819346805E+00 2.16026584671E+00 2.21362441313E+00 2.26830093613E+00 + 2.32432796925E+00 2.38173887009E+00 2.44056782019E+00 2.50084984534E+00 + 2.56262083652E+00 2.62591757119E+00 2.69077773519E+00 2.75723994525E+00 + 2.82534377190E+00 2.89512976307E+00 2.96663946822E+00 3.03991546308E+00 + 3.11500137502E+00 3.19194190898E+00 3.27078287413E+00 3.35157121112E+00 + 3.43435502004E+00 3.51918358903E+00 3.60610742368E+00 3.69517827705E+00 + 3.78644918049E+00 3.87997447525E+00 3.97580984479E+00 4.07401234795E+00 + 4.17464045295E+00 4.27775407214E+00 4.38341459772E+00 4.49168493828E+00 + 4.60262955626E+00 4.71631450630E+00 4.83280747460E+00 4.95217781922E+00 + 5.07449661136E+00 5.19983667766E+00 5.32827264360E+00 5.45988097790E+00 + 5.59474003805E+00 5.73293011699E+00 5.87453349088E+00 6.01963446810E+00 + 6.16831943947E+00 6.32067692962E+00 6.47679764978E+00 6.63677455173E+00 + 6.80070288316E+00 6.96868024437E+00 7.14080664641E+00 7.31718457058E+00 + 7.49791902947E+00 7.68311762950E+00 7.87289063495E+00 8.06735103363E+00 + 8.26661460416E+00 8.47079998488E+00 8.68002874451E+00 8.89442545450E+00 + 9.11411776322E+00 9.33923647198E+00 9.56991561283E+00 9.80629252847E+00 + 1.00485079539E+01 1.02967061004E+01 1.05510347411E+01 1.08116452992E+01 + 1.10786929381E+01 1.13523366536E+01 1.16327393690E+01 1.19200680314E+01 + 1.22144937118E+01 1.25161917064E+01 1.28253416416E+01 1.31421275801E+01 + 1.34667381314E+01 1.37993665632E+01 1.41402109173E+01 1.44894741270E+01 + 1.48473641379E+01 1.52140940321E+01 1.55898821547E+01 1.59749522439E+01 + 1.63695335644E+01 1.67738610434E+01 1.71881754112E+01 1.76127233438E+01 + 1.80477576104E+01 1.84935372234E+01 1.89503275928E+01 1.94184006844E+01 + 1.98980351813E+01 2.03895166502E+01 2.08931377115E+01 2.14091982130E+01 + 2.19380054088E+01 2.24798741424E+01 2.30351270338E+01 2.36040946715E+01 + 2.41871158099E+01 2.47845375704E+01 2.53967156484E+01 2.60240145249E+01 + 2.66668076837E+01 2.73254778334E+01 2.80004171359E+01 2.86920274392E+01 + 2.94007205169E+01 3.01269183137E+01 3.08710531960E+01 3.16335682100E+01 + 3.24149173448E+01 3.32155658032E+01 3.40359902785E+01 3.48766792384E+01 + 3.57381332156E+01 3.66208651060E+01 3.75254004741E+01 3.84522778659E+01 + 3.94020491291E+01 4.03752797426E+01 4.13725491523E+01 4.23944511163E+01 + 4.34415940589E+01 4.45146014322E+01 4.56141120875E+01 4.67407806561E+01 + 4.78952779383E+01 4.90782913034E+01 5.02905250986E+01 5.15327010685E+01 + 5.28055587849E+01 5.41098560869E+01 5.54463695322E+01 5.68158948597E+01 + 5.82192474627E+01 5.96572628750E+01 6.11307972681E+01 6.26407279606E+01 + 6.41879539412E+01 6.57733964036E+01 6.73979992947E+01 6.90627298773E+01 + 7.07685793053E+01 7.25165632141E+01 7.43077223255E+01 7.61431230669E+01 + 7.80238582067E+01 + + + 2.54165487745E-05 2.60443375292E-05 2.66876326662E-05 2.73468171931E-05 + 2.80222835777E-05 2.87144339821E-05 2.94236805015E-05 3.01504454099E-05 + 3.08951614115E-05 3.16582718983E-05 3.24402312142E-05 3.32415049252E-05 + 3.40625700969E-05 3.49039155783E-05 3.57660422931E-05 3.66494635377E-05 + 3.75547052871E-05 3.84823065077E-05 3.94328194784E-05 4.04068101195E-05 + 4.14048583295E-05 4.24275583302E-05 4.34755190210E-05 4.45493643408E-05 + 4.56497336400E-05 4.67772820609E-05 4.79326809278E-05 4.91166181467E-05 + 5.03297986150E-05 5.15729446407E-05 5.28467963734E-05 5.41521122438E-05 + 5.54896694162E-05 5.68602642508E-05 5.82647127778E-05 5.97038511834E-05 + 6.11785363076E-05 6.26896461544E-05 6.42380804144E-05 6.58247610007E-05 + 6.74506325974E-05 6.91166632226E-05 7.08238448042E-05 7.25731937708E-05 + 7.43657516570E-05 7.62025857229E-05 7.80847895902E-05 8.00134838931E-05 + 8.19898169453E-05 8.40149654238E-05 8.60901350698E-05 8.82165614060E-05 + 9.03955104727E-05 9.26282795814E-05 9.49161980871E-05 9.72606281798E-05 + 9.96629656959E-05 1.02124640949E-04 1.04647119580E-04 1.07231903434E-04 + 1.09880531448E-04 1.12594580575E-04 1.15375666715E-04 1.18225445683E-04 + 1.21145614192E-04 1.24137910862E-04 1.27204117260E-04 1.30346058957E-04 + 1.33565606613E-04 1.36864677096E-04 1.40245234621E-04 1.43709291916E-04 + 1.47258911426E-04 1.50896206538E-04 1.54623342840E-04 1.58442539408E-04 + 1.62356070131E-04 1.66366265064E-04 1.70475511811E-04 1.74686256952E-04 + 1.79001007499E-04 1.83422332384E-04 1.87952863994E-04 1.92595299735E-04 + 1.97352403638E-04 2.02227008008E-04 2.07222015106E-04 2.12340398879E-04 + 2.17585206731E-04 2.22959561338E-04 2.28466662503E-04 2.34109789067E-04 + 2.39892300857E-04 2.45817640688E-04 2.51889336413E-04 2.58111003022E-04 + 2.64486344797E-04 2.71019157513E-04 2.77713330704E-04 2.84572849972E-04 + 2.91601799366E-04 2.98804363811E-04 3.06184831597E-04 3.13747596937E-04 + 3.21497162582E-04 3.29438142498E-04 3.37575264617E-04 3.45913373653E-04 + 3.54457433983E-04 3.63212532602E-04 3.72183882157E-04 3.81376824046E-04 + 3.90796831600E-04 4.00449513341E-04 4.10340616320E-04 4.20476029544E-04 + 4.30861787473E-04 4.41504073624E-04 4.52409224242E-04 4.63583732081E-04 + 4.75034250264E-04 4.86767596245E-04 4.98790755872E-04 5.11110887542E-04 + 5.23735326465E-04 5.36671589028E-04 5.49927377277E-04 5.63510583496E-04 + 5.77429294908E-04 5.91691798493E-04 6.06306585915E-04 6.21282358588E-04 + 6.36628032845E-04 6.52352745256E-04 6.68465858064E-04 6.84976964758E-04 + 7.01895895787E-04 7.19232724413E-04 7.36997772706E-04 7.55201617692E-04 + 7.73855097649E-04 7.92969318561E-04 8.12555660730E-04 8.32625785550E-04 + 8.53191642453E-04 8.74265476021E-04 8.95859833279E-04 9.17987571161E-04 + 9.40661864169E-04 9.63896212214E-04 9.87704448655E-04 1.01210074854E-03 + 1.03709963703E-03 1.06271599806E-03 1.08896508321E-03 1.11586252077E-03 + 1.14342432503E-03 1.17166690586E-03 1.20060707843E-03 1.23026207327E-03 + 1.26064954648E-03 1.29178759028E-03 1.32369474376E-03 1.35639000393E-03 + 1.38989283703E-03 1.42422319010E-03 1.45940150290E-03 1.49544872002E-03 + 1.53238630340E-03 1.57023624510E-03 1.60902108035E-03 1.64876390104E-03 + 1.68948836939E-03 1.73121873212E-03 1.77397983480E-03 1.81779713672E-03 + 1.86269672600E-03 1.90870533513E-03 1.95585035690E-03 2.00415986072E-03 + 2.05366260928E-03 2.10438807573E-03 2.15636646120E-03 2.20962871279E-03 + 2.26420654200E-03 2.32013244358E-03 2.37743971494E-03 2.43616247590E-03 + 2.49633568906E-03 2.55799518057E-03 2.62117766153E-03 2.68592074977E-03 + 2.75226299229E-03 2.82024388820E-03 2.88990391224E-03 2.96128453887E-03 + 3.03442826699E-03 3.10937864518E-03 3.18618029772E-03 3.26487895107E-03 + 3.34552146116E-03 3.42815584125E-03 3.51283129053E-03 3.59959822341E-03 + 3.68850829952E-03 3.77961445452E-03 3.87297093155E-03 3.96863331356E-03 + 4.06665855640E-03 4.16710502275E-03 4.27003251681E-03 4.37550231997E-03 + 4.48357722728E-03 4.59432158479E-03 4.70780132794E-03 4.82408402074E-03 + 4.94323889605E-03 5.06533689678E-03 5.19045071813E-03 5.31865485087E-03 + 5.45002562568E-03 5.58464125864E-03 5.72258189773E-03 5.86392967060E-03 + 6.00876873346E-03 6.15718532118E-03 6.30926779861E-03 6.46510671324E-03 + 6.62479484906E-03 6.78842728183E-03 6.95610143569E-03 7.12791714115E-03 + 7.30397669454E-03 7.48438491889E-03 7.66924922639E-03 7.85867968228E-03 + 8.05278907043E-03 8.25169296047E-03 8.45550977660E-03 8.66436086808E-03 + 8.87837058152E-03 9.09766633488E-03 9.32237869336E-03 9.55264144708E-03 + 9.78859169083E-03 1.00303699056E-02 1.02781200423E-02 1.05319896073E-02 + 1.07921297506E-02 1.10586953554E-02 1.13318451307E-02 1.16117417054E-02 + 1.18985517256E-02 1.21924459532E-02 1.24935993682E-02 1.28021912726E-02 + 1.31184053971E-02 1.34424300104E-02 1.37744580316E-02 1.41146871450E-02 + 1.44633199175E-02 1.48205639195E-02 1.51866318483E-02 1.55617416549E-02 + 1.59461166738E-02 1.63399857556E-02 1.67435834038E-02 1.71571499139E-02 + 1.75809315168E-02 1.80151805252E-02 1.84601554842E-02 1.89161213246E-02 + 1.93833495214E-02 1.98621182545E-02 2.03527125754E-02 2.08554245760E-02 + 2.13705535631E-02 2.18984062361E-02 2.24392968701E-02 2.29935475028E-02 + 2.35614881261E-02 2.41434568828E-02 2.47398002678E-02 2.53508733345E-02 + 2.59770399058E-02 2.66186727915E-02 2.72761540094E-02 2.79498750135E-02 + 2.86402369263E-02 2.93476507784E-02 3.00725377526E-02 3.08153294351E-02 + 3.15764680722E-02 3.23564068335E-02 3.31556100823E-02 3.39745536514E-02 + 3.48137251265E-02 3.56736241372E-02 3.65547626534E-02 3.74576652909E-02 + 3.83828696236E-02 3.93309265033E-02 4.03024003879E-02 4.12978696775E-02 + 4.23179270585E-02 4.33631798569E-02 4.44342503993E-02 4.55317763842E-02 + 4.66564112609E-02 4.78088246190E-02 4.89897025871E-02 5.01997482410E-02 + 5.14396820226E-02 5.27102421685E-02 5.40121851501E-02 5.53462861233E-02 + 5.67133393906E-02 5.81141588735E-02 5.95495785977E-02 6.10204531890E-02 + 6.25276583828E-02 6.40720915449E-02 6.56546722060E-02 6.72763426095E-02 + 6.89380682720E-02 7.06408385583E-02 7.23856672707E-02 7.41735932523E-02 + 7.60056810056E-02 7.78830213264E-02 7.98067319532E-02 8.17779582324E-02 + 8.37978738008E-02 8.58676812837E-02 8.79886130114E-02 9.01619317527E-02 + 9.23889314670E-02 9.46709380743E-02 9.70093102447E-02 9.94054402078E-02 + 1.01860754581E-01 1.04376715219E-01 1.06954820085E-01 1.09596604141E-01 + 1.12303640263E-01 1.15077540178E-01 1.17919955420E-01 1.20832578319E-01 + 1.23817143004E-01 1.26875426436E-01 1.30009249469E-01 1.33220477931E-01 + 1.36511023736E-01 1.39882846022E-01 1.43337952319E-01 1.46878399741E-01 + 1.50506296214E-01 1.54223801731E-01 1.58033129634E-01 1.61936547936E-01 + 1.65936380670E-01 1.70035009272E-01 1.74234874001E-01 1.78538475389E-01 + 1.82948375731E-01 1.87467200612E-01 1.92097640467E-01 1.96842452186E-01 + 2.01704460755E-01 2.06686560936E-01 2.11791718991E-01 2.17022974450E-01 + 2.22383441919E-01 2.27876312934E-01 2.33504857864E-01 2.39272427853E-01 + 2.45182456821E-01 2.51238463505E-01 2.57444053553E-01 2.63802921676E-01 + 2.70318853841E-01 2.76995729531E-01 2.83837524051E-01 2.90848310895E-01 + 2.98032264174E-01 3.05393661099E-01 3.12936884528E-01 3.20666425576E-01 + 3.28586886288E-01 3.36702982379E-01 3.45019546044E-01 3.53541528831E-01 + 3.62274004593E-01 3.71222172506E-01 3.80391360167E-01 3.89787026764E-01 + 3.99414766325E-01 4.09280311053E-01 4.19389534736E-01 4.29748456244E-01 + 4.40363243113E-01 4.51240215218E-01 4.62385848534E-01 4.73806778993E-01 + 4.85509806434E-01 4.97501898653E-01 5.09790195549E-01 5.22382013379E-01 + 5.35284849110E-01 5.48506384883E-01 5.62054492589E-01 5.75937238556E-01 + 5.90162888349E-01 6.04739911691E-01 6.19676987510E-01 6.34983009101E-01 + 6.50667089426E-01 6.66738566535E-01 6.83207009128E-01 7.00082222254E-01 + 7.17374253143E-01 7.35093397196E-01 7.53250204107E-01 7.71855484148E-01 + 7.90920314607E-01 8.10456046378E-01 8.30474310723E-01 8.50987026198E-01 + 8.72006405745E-01 8.93544963967E-01 9.15615524577E-01 9.38231228034E-01 + 9.61405539366E-01 9.85152256189E-01 1.00948551692E+00 1.03441980918E+00 + 1.05996997847E+00 1.08615123694E+00 1.11297917249E+00 1.14046975805E+00 + 1.16863936108E+00 1.19750475329E+00 1.22708312070E+00 1.25739207378E+00 + 1.28844965801E+00 1.32027436456E+00 1.35288514136E+00 1.38630140435E+00 + 1.42054304904E+00 1.45563046235E+00 1.49158453477E+00 1.52842667278E+00 + 1.56617881160E+00 1.60486342825E+00 1.64450355492E+00 1.68512279273E+00 + 1.72674532571E+00 1.76939593526E+00 1.81310001486E+00 1.85788358522E+00 + 1.90377330978E+00 + + + + + + -1.42742342011E+01 -1.42742346543E+01 -1.42742350817E+01 -1.42742354834E+01 + -1.42742358592E+01 -1.42742362088E+01 -1.42742365321E+01 -1.42742368288E+01 + -1.42742370986E+01 -1.42742373412E+01 -1.42742375562E+01 -1.42742377431E+01 + -1.42742379014E+01 -1.42742380308E+01 -1.42742381306E+01 -1.42742382002E+01 + -1.42742382389E+01 -1.42742382461E+01 -1.42742382209E+01 -1.42742381625E+01 + -1.42742380701E+01 -1.42742379427E+01 -1.42742377792E+01 -1.42742375786E+01 + -1.42742373397E+01 -1.42742370613E+01 -1.42742367421E+01 -1.42742363807E+01 + -1.42742359756E+01 -1.42742355252E+01 -1.42742350278E+01 -1.42742344818E+01 + -1.42742338853E+01 -1.42742332362E+01 -1.42742325326E+01 -1.42742317722E+01 + -1.42742309526E+01 -1.42742300715E+01 -1.42742291263E+01 -1.42742281142E+01 + -1.42742270324E+01 -1.42742258778E+01 -1.42742246472E+01 -1.42742233374E+01 + -1.42742219447E+01 -1.42742204655E+01 -1.42742188957E+01 -1.42742172314E+01 + -1.42742154680E+01 -1.42742136012E+01 -1.42742116260E+01 -1.42742095374E+01 + -1.42742073301E+01 -1.42742049985E+01 -1.42742025367E+01 -1.42741999386E+01 + -1.42741971975E+01 -1.42741943068E+01 -1.42741912592E+01 -1.42741880472E+01 + -1.42741846628E+01 -1.42741810977E+01 -1.42741773431E+01 -1.42741733899E+01 + -1.42741692284E+01 -1.42741648483E+01 -1.42741602391E+01 -1.42741553895E+01 + -1.42741502877E+01 -1.42741449214E+01 -1.42741392775E+01 -1.42741333424E+01 + -1.42741271018E+01 -1.42741205406E+01 -1.42741136429E+01 -1.42741063922E+01 + -1.42740987710E+01 -1.42740907609E+01 -1.42740823427E+01 -1.42740734961E+01 + -1.42740642000E+01 -1.42740544320E+01 -1.42740441687E+01 -1.42740333856E+01 + -1.42740220567E+01 -1.42740101549E+01 -1.42739976518E+01 -1.42739845175E+01 + -1.42739707205E+01 -1.42739562278E+01 -1.42739410048E+01 -1.42739250152E+01 + -1.42739082208E+01 -1.42738905813E+01 -1.42738720548E+01 -1.42738525970E+01 + -1.42738321615E+01 -1.42738106995E+01 -1.42737881599E+01 -1.42737644888E+01 + -1.42737396299E+01 -1.42737135238E+01 -1.42736861084E+01 -1.42736573184E+01 + -1.42736270850E+01 -1.42735953363E+01 -1.42735619967E+01 -1.42735269868E+01 + -1.42734902231E+01 -1.42734516181E+01 -1.42734110800E+01 -1.42733685123E+01 + -1.42733238135E+01 -1.42732768774E+01 -1.42732275922E+01 -1.42731758408E+01 + -1.42731214999E+01 -1.42730644403E+01 -1.42730045263E+01 -1.42729416155E+01 + -1.42728755582E+01 -1.42728061975E+01 -1.42727333683E+01 -1.42726568978E+01 + -1.42725766040E+01 -1.42724922963E+01 -1.42724037744E+01 -1.42723108279E+01 + -1.42722132362E+01 -1.42721107675E+01 -1.42720031786E+01 -1.42718902140E+01 + -1.42717716058E+01 -1.42716470723E+01 -1.42715163183E+01 -1.42713790335E+01 + -1.42712348925E+01 -1.42710835534E+01 -1.42709246576E+01 -1.42707578284E+01 + -1.42705826707E+01 -1.42703987695E+01 -1.42702056893E+01 -1.42700029730E+01 + -1.42697901409E+01 -1.42695666892E+01 -1.42693320895E+01 -1.42690857869E+01 + -1.42688271991E+01 -1.42685557150E+01 -1.42682706931E+01 -1.42679714602E+01 + -1.42676573098E+01 -1.42673275003E+01 -1.42669812535E+01 -1.42666177527E+01 + -1.42662361407E+01 -1.42658355180E+01 -1.42654149406E+01 -1.42649734178E+01 + -1.42645099098E+01 -1.42640233257E+01 -1.42635125203E+01 -1.42629762921E+01 + -1.42624133801E+01 -1.42618224607E+01 -1.42612021452E+01 -1.42605509760E+01 + -1.42598674235E+01 -1.42591498820E+01 -1.42583966667E+01 -1.42576060090E+01 + -1.42567760525E+01 -1.42559048486E+01 -1.42549903518E+01 -1.42540304147E+01 + -1.42530227827E+01 -1.42519650885E+01 -1.42508548462E+01 -1.42496894449E+01 + -1.42484661425E+01 -1.42471820581E+01 -1.42458341650E+01 -1.42444192824E+01 + -1.42429340670E+01 -1.42413750040E+01 -1.42397383971E+01 -1.42380203585E+01 + -1.42362167975E+01 -1.42343234085E+01 -1.42323356581E+01 -1.42302487715E+01 + -1.42280577171E+01 -1.42257571906E+01 -1.42233415975E+01 -1.42208050342E+01 + -1.42181412671E+01 -1.42153437107E+01 -1.42124054031E+01 -1.42093189796E+01 + -1.42060766440E+01 -1.42026701371E+01 -1.41990907026E+01 -1.41953290494E+01 + -1.41913753107E+01 -1.41872189996E+01 -1.41828489596E+01 -1.41782533116E+01 + -1.41734193946E+01 -1.41683337020E+01 -1.41629818112E+01 -1.41573483065E+01 + -1.41514166953E+01 -1.41451693159E+01 -1.41385872370E+01 -1.41316501482E+01 + -1.41243362398E+01 -1.41166220725E+01 -1.41084824351E+01 -1.40998901898E+01 + -1.40908161039E+01 -1.40812286678E+01 -1.40710938969E+01 -1.40603751182E+01 + -1.40490327397E+01 -1.40370240014E+01 -1.40243027083E+01 -1.40108189435E+01 + -1.39965187617E+01 -1.39813438613E+01 -1.39652312369E+01 -1.39481128089E+01 + -1.39299150344E+01 -1.39105584958E+01 -1.38899574709E+01 -1.38680194847E+01 + -1.38446448446E+01 -1.38197261620E+01 -1.37931478637E+01 -1.37647856969E+01 + -1.37345062334E+01 -1.37021663792E+01 -1.36676128974E+01 -1.36306819541E+01 + -1.35911986969E+01 -1.35489768810E+01 -1.35038185561E+01 -1.34555138322E+01 + -1.34038407444E+01 -1.33485652386E+01 -1.32894413042E+01 -1.32262112819E+01 + -1.31586063793E+01 -1.30863474270E+01 -1.30091459168E+01 -1.29267053601E+01 + -1.28387230120E+01 -1.27448920080E+01 -1.26449039609E+01 -1.25384520669E+01 + -1.24252347707E+01 -1.23049600369E+01 -1.21773502709E+01 -1.20421479281E+01 + -1.18991218396E+01 -1.17480742738E+01 -1.15888487320E+01 -1.14213384621E+01 + -1.12454956416E+01 -1.10613411532E+01 -1.08689748360E+01 -1.06685860460E+01 + -1.04604643054E+01 -1.02450097527E+01 -1.00227430299E+01 -9.79431415234E+00 + -9.56050980601E+00 -9.32225840157E+00 -9.08063208399E+00 -8.83684475359E+00 + -8.59224500003E+00 -8.34830268983E+00 -8.10658779445E+00 -7.86873991696E+00 + -7.63642690952E+00 -7.41129102644E+00 -7.19488131987E+00 -6.98857159346E+00 + -6.79346438114E+00 -6.61028339603E+00 -6.43926008281E+00 -6.28002481972E+00 + -6.13152062394E+00 -5.99196777150E+00 -5.85892264104E+00 -5.72949473940E+00 + -5.60081415236E+00 -5.47088023841E+00 -5.33997510306E+00 -5.21124041410E+00 + -5.08561316087E+00 -4.96301737115E+00 -4.84337915101E+00 -4.72662658182E+00 + -4.61268963004E+00 -4.50150006776E+00 -4.39299140213E+00 -4.28709881222E+00 + -4.18375909200E+00 -4.08291059848E+00 -3.98449320400E+00 -3.88844825210E+00 + -3.79471851623E+00 -3.70324816093E+00 -3.61398270507E+00 -3.52686898678E+00 + -3.44185512990E+00 -3.35889051172E+00 -3.27792573185E+00 -3.19891258211E+00 + -3.12180401733E+00 -3.04655412698E+00 -2.97311810766E+00 -2.90145223619E+00 + -2.83151384353E+00 -2.76326128926E+00 -2.69665393677E+00 -2.63165212905E+00 + -2.56821716499E+00 -2.50631127642E+00 -2.44589760554E+00 -2.38694018301E+00 + -2.32940390651E+00 -2.27325451987E+00 -2.21845859263E+00 -2.16498350017E+00 + -2.11279740429E+00 -2.06186923420E+00 -2.01216866810E+00 -1.96366611506E+00 + -1.91633269743E+00 -1.87014023366E+00 -1.82506122149E+00 -1.78106882159E+00 + -1.73813684161E+00 -1.69623972051E+00 -1.65535251343E+00 -1.61545087677E+00 + -1.57651105374E+00 -1.53850986020E+00 -1.50142467083E+00 -1.46523340571E+00 + -1.42991451713E+00 -1.39544697681E+00 -1.36181026330E+00 -1.32898434986E+00 + -1.29694969246E+00 -1.26568721817E+00 -1.23517831382E+00 -1.20540481489E+00 + -1.17634899472E+00 -1.14799355394E+00 -1.12032161017E+00 -1.09331668797E+00 + -1.06696270906E+00 -1.04124398269E+00 -1.01614519634E+00 -9.91651406596E-01 + -9.67748030249E-01 -9.44420835609E-01 -9.21655934038E-01 -8.99439771678E-01 + -8.77759121380E-01 -8.56601074831E-01 -8.35953034870E-01 -8.15802707983E-01 + -7.96138096987E-01 -7.76947493888E-01 -7.58219472908E-01 -7.39942883681E-01 + -7.22106844619E-01 -7.04700736429E-01 -6.87714195793E-01 -6.71137109196E-01 + -6.54959606905E-01 -6.39172057095E-01 -6.23765060110E-01 -6.08729442871E-01 + -5.94056253412E-01 -5.79736755550E-01 -5.65762423685E-01 -5.52124937723E-01 + -5.38816178123E-01 -5.25828221063E-01 -5.13153333720E-01 -5.00783969669E-01 + -4.88712764389E-01 -4.76932530876E-01 -4.65436255369E-01 -4.54217093167E-01 + -4.43268364563E-01 -4.32583550857E-01 -4.22156290482E-01 -4.11980375214E-01 + -4.02049746476E-01 -3.92358491730E-01 -3.82900840959E-01 -3.73671163227E-01 + -3.64663963333E-01 -3.55873878533E-01 -3.47295675352E-01 -3.38924246464E-01 + -3.30754607655E-01 -3.22781894852E-01 -3.15001361230E-01 -3.07408374382E-01 + -2.99998413567E-01 -2.92767067012E-01 -2.85710029289E-01 -2.78823098750E-01 + -2.72102175026E-01 -2.65543256589E-01 -2.59142438361E-01 -2.52895909399E-01 + -2.46799950619E-01 -2.40850932584E-01 -2.35045313344E-01 -2.29379636327E-01 + -2.23850528279E-01 -2.18454697256E-01 -2.13188930669E-01 -2.08050093363E-01 + -2.03035125757E-01 -1.98141042019E-01 -1.93364928290E-01 -1.88703940948E-01 + -1.84155304917E-01 -1.79716312010E-01 -1.75384319323E-01 -1.71156747656E-01 + -1.67031079980E-01 -1.63004859940E-01 -1.59075690387E-01 -1.55241231958E-01 + -1.51499201677E-01 -1.47847371598E-01 -1.44283567481E-01 -1.40805667494E-01 + -1.37411600951E-01 -1.34099347078E-01 -1.30866933813E-01 -1.27712436628E-01 + -1.24633977387E-01 -1.21629723223E-01 -1.18697885452E-01 -1.15836718505E-01 + -1.13044518889E-01 -1.10319624172E-01 -1.07660411995E-01 -1.05065299107E-01 + -1.02532740419E-01 + + + + + + 1 0 Beta L + 377 + 7.20335487884E-03 7.38127774435E-03 7.56359530463E-03 7.75041610865E-03 + 7.94185139114E-03 8.13801513420E-03 8.33902412994E-03 8.54499805703E-03 + 8.75605954996E-03 8.97233427236E-03 9.19395099179E-03 9.42104165645E-03 + 9.65374147371E-03 9.89218899064E-03 1.01365261765E-02 1.03868985072E-02 + 1.06434550522E-02 1.09063485629E-02 1.11757355636E-02 1.14517764453E-02 + 1.17346355604E-02 1.20244813211E-02 1.23214862995E-02 1.26258273302E-02 + 1.29376856161E-02 1.32572468357E-02 1.35847012541E-02 1.39202438361E-02 + 1.42640743623E-02 1.46163975482E-02 1.49774231658E-02 1.53473661691E-02 + 1.57264468213E-02 1.61148908269E-02 1.65129294651E-02 1.69207997286E-02 + 1.73387444636E-02 1.77670125156E-02 1.82058588767E-02 1.86555448376E-02 + 1.91163381439E-02 1.95885131546E-02 2.00723510062E-02 2.05681397797E-02 + 2.10761746727E-02 2.15967581747E-02 2.21302002473E-02 2.26768185095E-02 + 2.32369384259E-02 2.38108935012E-02 2.43990254790E-02 2.50016845448E-02 + 2.56192295348E-02 2.62520281502E-02 2.69004571755E-02 2.75649027033E-02 + 2.82457603646E-02 2.89434355638E-02 2.96583437210E-02 3.03909105193E-02 + 3.11415721580E-02 3.19107756133E-02 3.26989789038E-02 3.35066513643E-02 + 3.43342739248E-02 3.51823393976E-02 3.60513527709E-02 3.69418315095E-02 + 3.78543058638E-02 3.87893191855E-02 3.97474282516E-02 4.07292035963E-02 + 4.17352298516E-02 4.27661060951E-02 4.38224462081E-02 4.49048792412E-02 + 4.60140497894E-02 4.71506183770E-02 4.83152618513E-02 4.95086737866E-02 + 5.07315648978E-02 5.19846634647E-02 5.32687157663E-02 5.45844865267E-02 + 5.59327593711E-02 5.73143372940E-02 5.87300431383E-02 6.01807200869E-02 + 6.16672321661E-02 6.31904647618E-02 6.47513251487E-02 6.63507430319E-02 + 6.79896711028E-02 6.96690856087E-02 7.13899869362E-02 7.31534002094E-02 + 7.49603759034E-02 7.68119904723E-02 7.87093469934E-02 8.06535758275E-02 + 8.26458352959E-02 8.46873123733E-02 8.67792233995E-02 8.89228148079E-02 + 9.11193638725E-02 9.33701794739E-02 9.56766028838E-02 9.80400085705E-02 + 1.00461805023E-01 1.02943435597E-01 1.05486379383E-01 1.08092152092E-01 + 1.10762306969E-01 1.13498435729E-01 1.16302169510E-01 1.19175179857E-01 + 1.22119179733E-01 1.25135924543E-01 1.28227213199E-01 1.31394889205E-01 + 1.34640841765E-01 1.37967006929E-01 1.41375368763E-01 1.44867960545E-01 + 1.48446866001E-01 1.52114220563E-01 1.55872212668E-01 1.59723085079E-01 + 1.63669136255E-01 1.67712721740E-01 1.71856255603E-01 1.76102211900E-01 + 1.80453126188E-01 1.84911597070E-01 1.89480287778E-01 1.94161927806E-01 + 1.98959314575E-01 2.03875315151E-01 2.08912867998E-01 2.14074984788E-01 + 2.19364752245E-01 2.24785334048E-01 2.30339972781E-01 2.36031991928E-01 + 2.41864797930E-01 2.47841882288E-01 2.53966823726E-01 2.60243290407E-01 + 2.66675042210E-01 2.73265933065E-01 2.80019913352E-01 2.86941032356E-01 + 2.94033440796E-01 3.01301393409E-01 3.08749251614E-01 3.16381486230E-01 + 3.24202680279E-01 3.32217531849E-01 3.40430857040E-01 3.48847592976E-01 + 3.57472800901E-01 3.66311669346E-01 3.75369517377E-01 3.84651797924E-01 + 3.94164101184E-01 4.03912158112E-01 4.13901843988E-01 4.24139182065E-01 + 4.34630347296E-01 4.45381670146E-01 4.56399640478E-01 4.67690911510E-01 + 4.79262303858E-01 4.91120809635E-01 5.03273596626E-01 5.15728012522E-01 + 5.28491589200E-01 5.41572047056E-01 5.54977299377E-01 5.68715456728E-01 + 5.82794831358E-01 5.97223941601E-01 6.12011516251E-01 6.27166498898E-01 + 6.42698052187E-01 6.58615561985E-01 6.74928641413E-01 6.91647134710E-01 + 7.08781120875E-01 7.26340917050E-01 7.44337081573E-01 7.62780416641E-01 + 7.81681970501E-01 8.01053039086E-01 8.20905166996E-01 8.41250147704E-01 + 8.62100022870E-01 8.83467080599E-01 9.05363852499E-01 9.27803109326E-01 + 9.50797855022E-01 9.74361318898E-01 9.98506945679E-01 1.02324838312E+00 + 1.04859946685E+00 1.07457420199E+00 1.10118674121E+00 1.12845135866E+00 + 1.15638241919E+00 1.18499434228E+00 1.21430156004E+00 1.24431846828E+00 + 1.27505937003E+00 1.30653841032E+00 1.33876950123E+00 1.37176623590E+00 + 1.40554179018E+00 1.44010881038E+00 1.47547928545E+00 1.51166440151E+00 + 1.54867437703E+00 1.58651827586E+00 1.62520379596E+00 1.66473703079E+00 + 1.70512220028E+00 1.74636134811E+00 1.78845400138E+00 1.83139678881E+00 + 1.87518301294E+00 1.91980217163E+00 1.96523942365E+00 2.01147499304E+00 + 2.05848350611E+00 2.10623325519E+00 2.15468538244E+00 2.20379297710E+00 + 2.25350007932E+00 2.30374058366E+00 2.35443703550E+00 2.40549931397E+00 + 2.45682319547E+00 2.50828879307E+00 2.55975886810E+00 2.61107701252E+00 + 2.66206570292E+00 2.71252423073E+00 2.76222651734E+00 2.81091882865E+00 + 2.85831741054E+00 2.90410607561E+00 2.94793378234E+00 2.98941226083E+00 + 3.02811375538E+00 3.06356897302E+00 3.09526534906E+00 3.12264576731E+00 + 3.14510790201E+00 3.16200438237E+00 3.17264401850E+00 3.17629436772E+00 + 3.17218596364E+00 3.15951857341E+00 3.13746989000E+00 3.10520710146E+00 + 3.06190180378E+00 3.00674873001E+00 2.93898874836E+00 2.85793652386E+00 + 2.76301312916E+00 2.65378371549E+00 2.53000009675E+00 2.39164774318E+00 + 2.23899620970E+00 2.07265142836E+00 1.89360757254E+00 1.70329536500E+00 + 1.50362278505E+00 1.29700319074E+00 1.08636500253E+00 8.75136423137E-01 + 6.67198361235E-01 4.66798980592E-01 2.78424322984E-01 1.06621455928E-01 + -4.42262694608E-02 -1.70167929168E-01 -2.67988300982E-01 -3.35529864931E-01 + -3.72010623229E-01 -3.78307481629E-01 -3.57167514424E-01 -3.13301779233E-01 + -2.53307598446E-01 -1.85353565567E-01 -1.18544106540E-01 -6.18536634104E-02 + -2.24812486483E-02 -3.42329127573E-03 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + + + 2 1 Beta L + 377 + -1.18935094306E-05 -1.24883049076E-05 -1.31128461600E-05 -1.37686207766E-05 + -1.44571907875E-05 -1.51801960790E-05 -1.59393587778E-05 -1.67364871009E-05 + -1.75734796981E-05 -1.84523301692E-05 -1.93751318124E-05 -2.03440826102E-05 + -2.13614904640E-05 -2.24297786913E-05 -2.35514917976E-05 -2.47293015362E-05 + -2.59660132721E-05 -2.72645726634E-05 -2.86280726769E-05 -3.00597609550E-05 + -3.15630475501E-05 -3.31415130468E-05 -3.47989170893E-05 -3.65392073359E-05 + -3.83665288607E-05 -4.02852340259E-05 -4.22998928475E-05 -4.44153038793E-05 + -4.66365056409E-05 -4.89687886179E-05 -5.14177078613E-05 -5.39890962171E-05 + -5.66890782178E-05 -5.95240846675E-05 -6.25008679579E-05 -6.56265181480E-05 + -6.89084798496E-05 -7.23545699559E-05 -7.59729962568E-05 -7.97723769853E-05 + -8.37617613403E-05 -8.79506510364E-05 -9.23490229300E-05 -9.69673527777E-05 + -1.01816640182E-04 -1.06908434782E-04 -1.12254863759E-04 -1.17868660710E-04 + -1.23763195970E-04 -1.29952508448E-04 -1.36451339053E-04 -1.43275165792E-04 + -1.50440240626E-04 -1.57963628161E-04 -1.65863246278E-04 -1.74157908794E-04 + -1.82867370250E-04 -1.92012372942E-04 -2.01614696303E-04 -2.11697208750E-04 + -2.22283922122E-04 -2.33400048839E-04 -2.45072061919E-04 -2.57327757990E-04 + -2.70196323456E-04 -2.83708403959E-04 -2.97896177324E-04 -3.12793430135E-04 + -3.28435638150E-04 -3.44860050717E-04 -3.62105779424E-04 -3.80213891157E-04 + -3.99227505827E-04 -4.19191898956E-04 -4.40154609403E-04 -4.62165552459E-04 + -4.85277138589E-04 -5.09544398106E-04 -5.35025112067E-04 -5.61779949698E-04 + -5.89872612687E-04 -6.19369986667E-04 -6.50342300263E-04 -6.82863292080E-04 + -7.17010386006E-04 -7.52864875276E-04 -7.90512115706E-04 -8.30041728564E-04 + -8.71547813557E-04 -9.15129172442E-04 -9.60889543767E-04 -1.00893784933E-03 + -1.05938845290E-03 -1.11236143184E-03 -1.16798286226E-03 -1.22638511836E-03 + -1.28770718665E-03 -1.35209499591E-03 -1.41970176344E-03 -1.49068835861E-03 + -1.56522368450E-03 -1.64348507847E-03 -1.72565873272E-03 -1.81194013560E-03 + -1.90253453506E-03 -1.99765742491E-03 -2.09753505535E-03 -2.20240496878E-03 + -2.31251656219E-03 -2.42813167749E-03 -2.54952522101E-03 -2.67698581378E-03 + -2.81081647394E-03 -2.95133533294E-03 -3.09887638725E-03 -3.25379028707E-03 + -3.41644516417E-03 -3.58722750050E-03 -3.76654303972E-03 -3.95481774365E-03 + -4.15249879586E-03 -4.36005565466E-03 -4.57798115791E-03 -4.80679268212E-03 + -5.04703335850E-03 -5.29927334864E-03 -5.56411118275E-03 -5.84217516339E-03 + -6.13412483787E-03 -6.44065254258E-03 -6.76248502265E-03 -7.10038513058E-03 + -7.45515360740E-03 -7.82763095053E-03 -8.21869937208E-03 -8.62928485216E-03 + -9.06035929131E-03 -9.51294276688E-03 -9.98810589808E-03 -1.04869723246E-02 + -1.10107213045E-02 -1.15605904354E-02 -1.21378785071E-02 -1.27439484883E-02 + -1.33802306568E-02 -1.40482258760E-02 -1.47495090279E-02 -1.54857326058E-02 + -1.62586304770E-02 -1.70700218196E-02 -1.79218152435E-02 -1.88160131013E-02 + -1.97547159989E-02 -2.07401275116E-02 -2.17745591164E-02 -2.28604353474E-02 + -2.40002991842E-02 -2.51968176805E-02 -2.64527878446E-02 -2.77711427782E-02 + -2.91549580843E-02 -3.06074585538E-02 -3.21320251390E-02 -3.37322022238E-02 + -3.54117052002E-02 -3.71744283598E-02 -3.90244531086E-02 -4.09660565146E-02 + -4.30037201952E-02 -4.51421395529E-02 -4.73862333644E-02 -4.97411537311E-02 + -5.22122963941E-02 -5.48053114183E-02 -5.75261142471E-02 -6.03808971284E-02 + -6.33761409106E-02 -6.65186272030E-02 -6.98154508961E-02 -7.32740330292E-02 + -7.69021339935E-02 -8.07078670510E-02 -8.46997121475E-02 -8.88865299900E-02 + -9.32775763534E-02 -9.78825165755E-02 -1.02711440187E-01 -1.07774875616E-01 + -1.13083804902E-01 -1.18649678325E-01 -1.24484428863E-01 -1.30600486353E-01 + -1.37010791241E-01 -1.43728807753E-01 -1.50768536326E-01 -1.58144525090E-01 + -1.65871880182E-01 -1.73966274632E-01 -1.82443955518E-01 -1.91321749063E-01 + -2.00617063289E-01 -2.10347887802E-01 -2.20532790216E-01 -2.31190908675E-01 + -2.42341939844E-01 -2.54006121699E-01 -2.66204210306E-01 -2.78957449753E-01 + -2.92287534234E-01 -3.06216561218E-01 -3.20766974494E-01 -3.35961495743E-01 + -3.51823043167E-01 -3.68374635520E-01 -3.85639279754E-01 -4.03639840279E-01 + -4.22398887669E-01 -4.41938524459E-01 -4.62280185437E-01 -4.83444409670E-01 + -5.05450581261E-01 -5.28316635637E-01 -5.52058727976E-01 -5.76690860194E-01 + -6.02224462748E-01 -6.28667927419E-01 -6.56026087139E-01 -6.84299638954E-01 + -7.13484506301E-01 -7.43571136966E-01 -7.74543733454E-01 -8.06379413017E-01 + -8.39047295319E-01 -8.72507516693E-01 -9.06710171260E-01 -9.41594180805E-01 + -9.77086097372E-01 -1.01309884507E+00 -1.04953041064E+00 -1.08626249601E+00 + -1.12315915042E+00 -1.16006540450E+00 -1.19680593483E+00 -1.23318379370E+00 + -1.26897924604E+00 -1.30394876374E+00 -1.33782423580E+00 -1.37031246174E+00 + -1.40109500510E+00 -1.42982849241E+00 -1.45614545178E+00 -1.47965579196E+00 + -1.49994902851E+00 -1.51659736573E+00 -1.52915974212E+00 -1.53718694111E+00 + -1.54022785655E+00 -1.53783698346E+00 -1.52958317676E+00 -1.51505968363E+00 + -1.49389540783E+00 -1.46576730635E+00 -1.43041375090E+00 -1.38764860888E+00 + -1.33737571435E+00 -1.27960331056E+00 -1.21445795761E+00 -1.14219731664E+00 + -1.06322115277E+00 -9.78079850162E-01 -8.87479712337E-01 -7.92284336638E-01 + -6.93511409121E-01 -5.92324369703E-01 -4.90018546132E-01 -3.88001544553E-01 + -2.87767903203E-01 -1.90868246650E-01 -9.88733981409E-02 -1.33340895031E-02 + 6.42629767725E-02 1.32541934608E-01 1.90286732198E-01 2.36491758383E-01 + 2.70413824553E-01 2.91625399436E-01 3.00068987713E-01 2.96112102219E-01 + 2.80601078575E-01 2.54909618705E-01 2.20973988442E-01 1.81300848969E-01 + 1.38925580462E-01 9.72888418814E-02 5.99877075552E-02 3.03462096999E-02 + 1.07396629252E-02 1.59773561962E-03 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + + + 2 Number of nonzero Dij + 1 1 1.29688449256E+00 + 2 2 -3.74568289496E+00 + + + + + +2s 0 2.00 Wavefunction + 7.72899582089E-04 7.91990201767E-04 8.11552359750E-04 8.31597703036E-04 + 8.52138166795E-04 8.73185980986E-04 8.94753677069E-04 9.16854096228E-04 + 9.39500396797E-04 9.62706062126E-04 9.86484908611E-04 1.01085109392E-03 + 1.03581912542E-03 1.06140386882E-03 1.08762055702E-03 1.11448479918E-03 + 1.14201259001E-03 1.17022031932E-03 1.19912478173E-03 1.22874318673E-03 + 1.25909316886E-03 1.29019279828E-03 1.32206059149E-03 1.35471552235E-03 + 1.38817703340E-03 1.42246504743E-03 1.45759997934E-03 1.49360274830E-03 + 1.53049479021E-03 1.56829807046E-03 1.60703509699E-03 1.64672893376E-03 + 1.68740321439E-03 1.72908215632E-03 1.77179057517E-03 1.81555389957E-03 + 1.86039818626E-03 1.90635013562E-03 1.95343710759E-03 2.00168713795E-03 + 2.05112895501E-03 2.10179199674E-03 2.15370642827E-03 2.20690315991E-03 + 2.26141386549E-03 2.31727100129E-03 2.37450782533E-03 2.43315841720E-03 + 2.49325769836E-03 2.55484145292E-03 2.61794634898E-03 2.68260996047E-03 + 2.74887078951E-03 2.81676828938E-03 2.88634288800E-03 2.95763601202E-03 + 3.03069011152E-03 3.10554868527E-03 3.18225630667E-03 3.26085865030E-03 + 3.34140251914E-03 3.42393587245E-03 3.50850785437E-03 3.59516882317E-03 + 3.68397038132E-03 3.77496540618E-03 3.86820808157E-03 3.96375393002E-03 + 4.06165984590E-03 4.16198412934E-03 4.26478652095E-03 4.37012823749E-03 + 4.47807200830E-03 4.58868211278E-03 4.70202441868E-03 4.81816642137E-03 + 4.93717728415E-03 5.05912787944E-03 5.18409083112E-03 5.31214055779E-03 + 5.44335331723E-03 5.57780725189E-03 5.71558243551E-03 5.85676092090E-03 + 6.00142678899E-03 6.14966619892E-03 6.30156743958E-03 6.45722098228E-03 + 6.61671953482E-03 6.78015809682E-03 6.94763401654E-03 7.11924704901E-03 + 7.29509941565E-03 7.47529586541E-03 7.65994373736E-03 7.84915302491E-03 + 8.04303644158E-03 8.24170948848E-03 8.44529052336E-03 8.65390083154E-03 + 8.86766469848E-03 9.08670948421E-03 9.31116569969E-03 9.54116708494E-03 + 9.77685068931E-03 1.00183569536E-02 1.02658297943E-02 1.05194166901E-02 + 1.07792687701E-02 1.10455409051E-02 1.13183918002E-02 1.15979840902E-02 + 1.18844844381E-02 1.21780636342E-02 1.24788967003E-02 1.27871629938E-02 + 1.31030463169E-02 1.34267350268E-02 1.37584221496E-02 1.40983054968E-02 + 1.44465877851E-02 1.48034767586E-02 1.51691853147E-02 1.55439316333E-02 + 1.59279393086E-02 1.63214374852E-02 1.67246609970E-02 1.71378505104E-02 + 1.75612526702E-02 1.79951202501E-02 1.84397123071E-02 1.88952943393E-02 + 1.93621384487E-02 1.98405235074E-02 2.03307353287E-02 2.08330668428E-02 + 2.13478182765E-02 2.18752973383E-02 2.24158194085E-02 2.29697077336E-02 + 2.35372936268E-02 2.41189166733E-02 2.47149249412E-02 2.53256751989E-02 + 2.59515331370E-02 2.65928735977E-02 2.72500808093E-02 2.79235486283E-02 + 2.86136807873E-02 2.93208911504E-02 3.00456039752E-02 3.07882541830E-02 + 3.15492876358E-02 3.23291614219E-02 3.31283441492E-02 3.39473162472E-02 + 3.47865702778E-02 3.56466112553E-02 3.65279569755E-02 3.74311383548E-02 + 3.83566997795E-02 3.93051994656E-02 4.02772098295E-02 4.12733178701E-02 + 4.22941255626E-02 4.33402502648E-02 4.44123251361E-02 4.55109995696E-02 + 4.66369396386E-02 4.77908285569E-02 4.89733671547E-02 5.01852743698E-02 + 5.14272877557E-02 5.27001640061E-02 5.40046794984E-02 5.53416308545E-02 + 5.67118355227E-02 5.81161323788E-02 5.95553823496E-02 6.10304690583E-02 + 6.25422994938E-02 6.40918047050E-02 6.56799405200E-02 6.73076882940E-02 + 6.89760556848E-02 7.06860774589E-02 7.24388163292E-02 7.42353638259E-02 + 7.60768412026E-02 7.79644003795E-02 7.98992249252E-02 8.18825310798E-02 + 8.39155688213E-02 8.59996229774E-02 8.81360143858E-02 9.03261011050E-02 + 9.25712796789E-02 9.48729864583E-02 9.72326989815E-02 9.96519374191E-02 + 1.02132266084E-01 1.04675295015E-01 1.07282681629E-01 1.09956132458E-01 + 1.12697404965E-01 1.15508309449E-01 1.18390711039E-01 1.21346531791E-01 + 1.24377752882E-01 1.27486416910E-01 1.30674630313E-01 1.33944565899E-01 + 1.37298465507E-01 1.40738642788E-01 1.44267486131E-01 1.47887461718E-01 + 1.51601116735E-01 1.55411082719E-01 1.59320079071E-01 1.63330916720E-01 + 1.67446501938E-01 1.71669840330E-01 1.76004040967E-01 1.80452320681E-01 + 1.85018008507E-01 1.89704550266E-01 1.94515513273E-01 1.99454591152E-01 + 2.04525608736E-01 2.09732527020E-01 2.15079448125E-01 2.20570620226E-01 + 2.26210442376E-01 2.32003469152E-01 2.37954415036E-01 2.44068158395E-01 + 2.50349744946E-01 2.56804390524E-01 2.63437482948E-01 2.70254582767E-01 + 2.77261422581E-01 2.84463904609E-01 2.91868096116E-01 2.99480222227E-01 + 3.07306655580E-01 3.15353902194E-01 3.23628582820E-01 3.32137408898E-01 + 3.40887152175E-01 3.49884606825E-01 3.59136542809E-01 3.68649649003E-01 + 3.78430464459E-01 3.88485295936E-01 3.98820119675E-01 4.09440465138E-01 + 4.20351278249E-01 4.31556761506E-01 4.43060188133E-01 4.54863687383E-01 + 4.66967998058E-01 4.79372187383E-01 4.92073332632E-01 5.05066163317E-01 + 5.18342662447E-01 5.31891626388E-01 5.45698184275E-01 5.59743279823E-01 + 5.74003120915E-01 5.88448605424E-01 6.03044735676E-01 6.17750038549E-01 + 6.32516013656E-01 6.47286638155E-01 6.61997963339E-01 6.76577845003E-01 + 6.90945856090E-01 7.05013435675E-01 7.18684331974E-01 7.31855397590E-01 + 7.44417791276E-01 7.56258630502E-01 7.67263121572E-01 7.77317167472E-01 + 7.86310417221E-01 7.94139674002E-01 8.00712523993E-01 8.05950986144E-01 + 8.09794919941E-01 8.12204870391E-01 8.13163986423E-01 8.12678632977E-01 + 8.10777343645E-01 8.07507849822E-01 8.02932101002E-01 7.97119497366E-01 + 7.90139046893E-01 7.82051918367E-01 7.72907007955E-01 7.62743088331E-01 + 7.51597470841E-01 7.39511837107E-01 7.26530665320E-01 7.12701159589E-01 + 6.98073192523E-01 6.82699017246E-01 6.66633011987E-01 6.49931409622E-01 + 6.32652019137E-01 6.14853940950E-01 5.96597277813E-01 5.77942843066E-01 + 5.58951867598E-01 5.39685707480E-01 5.20205553727E-01 5.00572145629E-01 + 4.80845489157E-01 4.61084581878E-01 4.41347145777E-01 4.21689369357E-01 + 4.02165660366E-01 3.82828410453E-01 3.63727773086E-01 3.44911455973E-01 + 3.26424529263E-01 3.08309250726E-01 2.90604909090E-01 2.73347686629E-01 + 2.56570542068E-01 2.40303114704E-01 2.24571650616E-01 2.09398951624E-01 + 1.94804347544E-01 1.80803692100E-01 1.67409382626E-01 1.54630403517E-01 + 1.42472393105E-01 1.30937733412E-01 1.20025661976E-01 1.09732404671E-01 + 1.00051328198E-01 9.09731106553E-02 8.24859283874E-02 7.45756570645E-02 + 6.72260847760E-02 6.04191347494E-02 5.41350951846E-02 4.83528536067E-02 + 4.30501330959E-02 3.82037277536E-02 3.37897348085E-02 2.97837808554E-02 + 2.61612398520E-02 2.28974406742E-02 1.99678622373E-02 1.73483144369E-02 + 1.50151034312E-02 1.29451800781E-02 1.11162706474E-02 9.50698923857E-03 + 8.09693165058E-03 6.86675075571E-03 5.79821372222E-03 4.87424170473E-03 + 4.07893286857E-03 3.39756983254E-03 2.81661279798E-03 2.32367977902E-03 + 1.90751545710E-03 1.55795025254E-03 1.26585123637E-03 1.02306650029E-03 + 8.22364562462E-04 6.57370316402E-04 5.22498933337E-04 4.12889009527E-04 + 3.24336114629E-04 2.53227749815E-04 1.96480570459E-04 1.51480572361E-04 + 1.16026787213E-04 8.82788861163E-05 6.67089528880E-05 5.00575640999E-05 + 3.72942023701E-05 2.75819344997E-05 2.02462072650E-05 1.47475509764E-05 + 1.06579337517E-05 7.64047681327E-06 5.43222165531E-06 3.82963204482E-06 + 2.67651576755E-06 1.85406100402E-06 1.27269844094E-06 8.65520994008E-07 + 5.83016792644E-07 3.88896487177E-07 2.56821821423E-07 1.67867822757E-07 + 1.08575163341E-07 6.94717099441E-08 4.39626580651E-08 2.75067511799E-08 + 1.70118628395E-08 1.03967180555E-08 6.27687941501E-09 3.74250460742E-09 + 2.20300951260E-09 1.27987254122E-09 7.33618978554E-10 4.14745093908E-10 + 2.31178954791E-10 1.27003919257E-10 6.87430907448E-11 3.66455276739E-11 + 1.92320441252E-11 9.93271239421E-12 5.04627119196E-12 2.52063092046E-12 + 1.23728212615E-12 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 +2p 1 2.00 Wavefunction + 2.59094167894E-06 2.72051490549E-06 2.85656810076E-06 2.99942532857E-06 + 3.14942686937E-06 3.30692996421E-06 3.47230976981E-06 3.64596019721E-06 + 3.82829485778E-06 4.01974804731E-06 4.22077578037E-06 4.43185687645E-06 + 4.65349410038E-06 4.88621535979E-06 5.13057496248E-06 5.38715493660E-06 + 5.65656641690E-06 5.93945110030E-06 6.23648277419E-06 6.54836892124E-06 + 6.87585240438E-06 7.21971323608E-06 7.58077043609E-06 7.95988398204E-06 + 8.35795685766E-06 8.77593720334E-06 9.21482057425E-06 9.67565231138E-06 + 1.01595300311E-05 1.06676062394E-05 1.12010910762E-05 1.17612551981E-05 + 1.23494328038E-05 1.29670248120E-05 1.36155021975E-05 1.42964094943E-05 + 1.50113684738E-05 1.57620820074E-05 1.65503381211E-05 1.73780142539E-05 + 1.82470817288E-05 1.91596104467E-05 2.01177738161E-05 2.11238539284E-05 + 2.21802469919E-05 2.32894690382E-05 2.44541619131E-05 2.56770995673E-05 + 2.69611946615E-05 2.83095055019E-05 2.97252433220E-05 3.12117799289E-05 + 3.27726557309E-05 3.44115881675E-05 3.61324805598E-05 3.79394314039E-05 + 3.98367441281E-05 4.18289373385E-05 4.39207555760E-05 4.61171806112E-05 + 4.84234433037E-05 5.08450360539E-05 5.33877258767E-05 5.60575681296E-05 + 5.88609209251E-05 6.18044602642E-05 6.48951959258E-05 6.81404881499E-05 + 7.15480651536E-05 7.51260415229E-05 7.88829375227E-05 8.28276993711E-05 + 8.69697205264E-05 9.13188640373E-05 9.58854860090E-05 1.00680460241E-04 + 1.05715204093E-04 1.11001705649E-04 1.16552552226E-04 1.22380960318E-04 + 1.28500807023E-04 1.34926663049E-04 1.41673827357E-04 1.48758363543E-04 + 1.56197138022E-04 1.64007860130E-04 1.72209124218E-04 1.80820453844E-04 + 1.89862348176E-04 1.99356330701E-04 2.09325000366E-04 2.19792085265E-04 + 2.30782499002E-04 2.42322399864E-04 2.54439252939E-04 2.67161895328E-04 + 2.80520604604E-04 2.94547170676E-04 3.09274971236E-04 3.24739050954E-04 + 3.40976204612E-04 3.58025064375E-04 3.75926191399E-04 3.94722171994E-04 + 4.14457718557E-04 4.35179775528E-04 4.56937630601E-04 4.79783031452E-04 + 5.03770308265E-04 5.28956502325E-04 5.55401500996E-04 5.83168179378E-04 + 6.12322548981E-04 6.42933913762E-04 6.75075033878E-04 7.08822297537E-04 + 7.44255901343E-04 7.81460039546E-04 8.20523102629E-04 8.61537885703E-04 + 9.04601807156E-04 9.49817138082E-04 9.97291243002E-04 1.04713683242E-03 + 1.09947222776E-03 1.15442163939E-03 1.21211545816E-03 1.27269056133E-03 + 1.33629063340E-03 1.40306650267E-03 1.47317649419E-03 1.54678679998E-03 + 1.62407186718E-03 1.70521480521E-03 1.79040781261E-03 1.87985262459E-03 + 1.97376098226E-03 2.07235512457E-03 2.17586830394E-03 2.28454532672E-03 + 2.39864311964E-03 2.51843132343E-03 2.64419291484E-03 2.77622485834E-03 + 2.91483878889E-03 3.06036172710E-03 3.21313682826E-03 3.37352416684E-03 + 3.54190155778E-03 3.71866541644E-03 3.90423165872E-03 4.09903664312E-03 + 4.30353815655E-03 4.51821644568E-03 4.74357529579E-03 4.98014315901E-03 + 5.22847433406E-03 5.48915019937E-03 5.76278050196E-03 6.05000470396E-03 + 6.35149338927E-03 6.66794973234E-03 7.00011103154E-03 7.34875030941E-03 + 7.71467798208E-03 8.09874360030E-03 8.50183766438E-03 8.92489351545E-03 + 9.36888930545E-03 9.83485004800E-03 1.03238497527E-02 1.08370136446E-02 + 1.13755204721E-02 1.19406049033E-02 1.25335600147E-02 1.31557398735E-02 + 1.38085622135E-02 1.44935112086E-02 1.52121403419E-02 1.59660753743E-02 + 1.67570174097E-02 1.75867460591E-02 1.84571227025E-02 1.93700938459E-02 + 2.03276945741E-02 2.13320520943E-02 2.23853893691E-02 2.34900288329E-02 + 2.46483961879E-02 2.58630242715E-02 2.71365569886E-02 2.84717532984E-02 + 2.98714912450E-02 3.13387720193E-02 3.28767240360E-02 3.44886070097E-02 + 3.61778160094E-02 3.79478854695E-02 3.98024931306E-02 4.17454638820E-02 + 4.37807734719E-02 4.59125520495E-02 4.81450874962E-02 5.04828285008E-02 + 5.29303873247E-02 5.54925422019E-02 5.81742393072E-02 6.09805942236E-02 + 6.39168928278E-02 6.69885915090E-02 7.02013166249E-02 7.35608630889E-02 + 7.70731919750E-02 8.07444270131E-02 8.45808498388E-02 8.85888938478E-02 + 9.27751364930E-02 9.71462898496E-02 1.01709189259E-01 1.06470779847E-01 + 1.11438100704E-01 1.16618266487E-01 1.22018446207E-01 1.27645838926E-01 + 1.33507646111E-01 1.39611040335E-01 1.45963130046E-01 1.52570920087E-01 + 1.59441267657E-01 1.66580833402E-01 1.73996027313E-01 1.81692949139E-01 + 1.89677323004E-01 1.97954425984E-01 2.06529010371E-01 2.15405219466E-01 + 2.24586496729E-01 2.34075488236E-01 2.43873938456E-01 2.53982579475E-01 + 2.64401013932E-01 2.75127592067E-01 2.86159283488E-01 2.97491544458E-01 + 3.09118181742E-01 3.21031214340E-01 3.33220734733E-01 3.45674771597E-01 + 3.58379156322E-01 3.71317396067E-01 3.84470556481E-01 3.97817157686E-01 + 4.11333087499E-01 4.24991536355E-01 4.38762958721E-01 4.52615066181E-01 + 4.66512857604E-01 4.80418691973E-01 4.94292409466E-01 5.08091506190E-01 + 5.21771367611E-01 5.35285565032E-01 5.48586218530E-01 5.61624428467E-01 + 5.74350776008E-01 5.86715891034E-01 5.98671083381E-01 6.10169030500E-01 + 6.21164511489E-01 6.31615173968E-01 6.41482316657E-01 6.50731666844E-01 + 6.59334128311E-01 6.67266471987E-01 6.74511938766E-01 6.81060721771E-01 + 6.86910294150E-01 6.92065548412E-01 6.96538714642E-01 7.00349027865E-01 + 7.03522119632E-01 7.06089115864E-01 7.08085432442E-01 7.09549272518E-01 + 7.10519845626E-01 7.11035349183E-01 7.11130778973E-01 7.10835667380E-01 + 7.10171887240E-01 7.09151704493E-01 7.07776311685E-01 7.06035120092E-01 + 7.03906117946E-01 7.01357593506E-01 6.98351439290E-01 6.94848045068E-01 + 6.90812378686E-01 6.86220145416E-01 6.81061774684E-01 6.75340894655E-01 + 6.69066921386E-01 6.62249767790E-01 6.54900972529E-01 6.47033543642E-01 + 6.38661749924E-01 6.29801102390E-01 6.20468293962E-01 6.10681141337E-01 + 6.00458525011E-01 5.89820327669E-01 5.78787371333E-01 5.67381353528E-01 + 5.55624782681E-01 5.43540912892E-01 5.31153678162E-01 5.18487626049E-01 + 5.05567850867E-01 4.92419926061E-01 4.79069835882E-01 4.65543906081E-01 + 4.51868733473E-01 4.38071114184E-01 4.24177970409E-01 4.10216275527E-01 + 3.96212977461E-01 3.82194920195E-01 3.68188763454E-01 3.54220900573E-01 + 3.40317374707E-01 3.26503793566E-01 3.12805242978E-01 2.99246199658E-01 + 2.85850443640E-01 2.72640970917E-01 2.59639906913E-01 2.46868421475E-01 + 2.34346646127E-01 2.22093594380E-01 2.10127085925E-01 1.98463675551E-01 + 1.87118587621E-01 1.76105656948E-01 1.65437276856E-01 1.55124355179E-01 + 1.45176278877E-01 1.35600887874E-01 1.26404458638E-01 1.17591697883E-01 + 1.09165746714E-01 1.01128195351E-01 9.34791084825E-02 8.62170611316E-02 + 7.93391848093E-02 7.28412235636E-02 6.67175994233E-02 6.09614865947E-02 + 5.55648936561E-02 5.05187528819E-02 4.58130157342E-02 4.14367534785E-02 + 3.73782618113E-02 3.36251683435E-02 3.01645417521E-02 2.69830014041E-02 + 2.40668262661E-02 2.14020619448E-02 1.89746247502E-02 1.67704017423E-02 + 1.47753458050E-02 1.29755648895E-02 1.13574046794E-02 9.90752405233E-03 + 8.61296283928E-03 7.46120151657E-03 6.44021259941E-03 5.53850363867E-03 + 4.74515185140E-03 4.04983053800E-03 3.44282755191E-03 2.91505619027E-03 + 2.45805896343E-03 2.06400477727E-03 1.72568012342E-03 1.43647491865E-03 + 1.19036366558E-03 9.81882623503E-04 8.06103679814E-04 6.58605602189E-04 + 5.35443328589E-04 4.33115919310E-04 3.48533753307E-04 2.78985502029E-04 + 2.22105359510E-04 1.75840949307E-04 1.38422268541E-04 1.08331968514E-04 + 8.42772114042E-05 6.51632847407E-05 5.00691007954E-05 3.82246575899E-05 + 2.89904926241E-05 2.18391201743E-05 1.63384084128E-05 1.21368237712E-05 + 8.95044688270E-06 6.55164687818E-06 4.75928846418E-06 3.43033863843E-06 + 2.45273658885E-06 1.73939070856E-06 1.22317014473E-06 8.52764280731E-07 + 5.89291440868E-07 4.03547352348E-07 2.73793992184E-07 1.83999941873E-07 + 1.22453887645E-07 8.06831269495E-08 5.26186299186E-08 3.39571795626E-08 + 2.16792645281E-08 1.36886461904E-08 8.54589801252E-09 5.27359589723E-09 + 3.21567729614E-09 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 +3d 2 0.00 Wavefunction + 1.40837598321E-09 1.51533557501E-09 1.63041824929E-09 1.75424091631E-09 + 1.88746743117E-09 2.03081187280E-09 2.18504265103E-09 2.35098653157E-09 + 2.52953306916E-09 2.72163937591E-09 2.92833525197E-09 3.15072870579E-09 + 3.39001189365E-09 3.64746751029E-09 3.92447566482E-09 4.22252127884E-09 + 4.54320204642E-09 4.88823699862E-09 5.25947571834E-09 5.65890825510E-09 + 6.08867579273E-09 6.55108212722E-09 7.04860601625E-09 7.58391446661E-09 + 8.15987703068E-09 8.77958118869E-09 9.44634889914E-09 1.01637544061E-08 + 1.09356433991E-08 1.17661536275E-08 1.26597370810E-08 1.36211838548E-08 + 1.46556478259E-08 1.57686742809E-08 1.69662296412E-08 1.82547334452E-08 + 1.96410927605E-08 2.11327392083E-08 2.27376688000E-08 2.44644847996E-08 + 2.63224438401E-08 2.83215055432E-08 3.04723859062E-08 3.27866147446E-08 + 3.52765974951E-08 3.79556817139E-08 4.08382286240E-08 4.39396900959E-08 + 4.72766914745E-08 5.08671206964E-08 5.47302241739E-08 5.88867099615E-08 + 6.33588587558E-08 6.81706433262E-08 7.33478570137E-08 7.89182519886E-08 + 8.49116880076E-08 9.13602924665E-08 9.82986326085E-08 1.05763900808E-07 + 1.13796113925E-07 1.22438327802E-07 1.31736868038E-07 1.41741578304E-07 + 1.52506087497E-07 1.64088097193E-07 1.76549690922E-07 1.89957666929E-07 + 2.04383896206E-07 2.19905707705E-07 2.36606302807E-07 2.54575201259E-07 + 2.73908720975E-07 2.94710494266E-07 3.17092023272E-07 3.41173277561E-07 + 3.67083337113E-07 3.94961084115E-07 4.24955947289E-07 4.57228702734E-07 + 4.91952335566E-07 5.29312966987E-07 5.69510851739E-07 6.12761451278E-07 + 6.59296588437E-07 7.09365689748E-07 7.63237122075E-07 8.21199630731E-07 + 8.83563886759E-07 9.50664151691E-07 1.02286006867E-06 1.10053858954E-06 + 1.18411604826E-06 1.27404039163E-06 1.37079357942E-06 1.47489416663E-06 + 1.58690008182E-06 1.70741161620E-06 1.83707463970E-06 1.97658406107E-06 + 2.12668755061E-06 2.28818954536E-06 2.46195555833E-06 2.64891681466E-06 + 2.85007523964E-06 3.06650882514E-06 3.29937740333E-06 3.54992885837E-06 + 3.81950580942E-06 4.10955280067E-06 4.42162403678E-06 4.75739170510E-06 + 5.11865492919E-06 5.50734940145E-06 5.92555774620E-06 6.37552066886E-06 + 6.85964895043E-06 7.38053635157E-06 7.94097349501E-06 8.54396280053E-06 + 9.19273455203E-06 9.89076418257E-06 1.06417908695E-05 1.14498375387E-05 + 1.23192323851E-05 1.32546320233E-05 1.42610463924E-05 1.53438655473E-05 + 1.65088884793E-05 1.77623541196E-05 1.91109746896E-05 2.05619715769E-05 + 2.21231139271E-05 2.38027601558E-05 2.56099026022E-05 2.75542155617E-05 + 2.96461069507E-05 3.18967738804E-05 3.43182624309E-05 3.69235319454E-05 + 3.97265241835E-05 4.27422376988E-05 4.59868078367E-05 4.94775927722E-05 + 5.32332660446E-05 5.72739160761E-05 6.16211531993E-05 6.62982247579E-05 + 7.13301388867E-05 7.67437976211E-05 8.25681400360E-05 8.88342961663E-05 + 9.55757525145E-05 1.02828530013E-04 1.10631375375E-04 1.19025966824E-04 + 1.28057135294E-04 1.37773102228E-04 1.48225735240E-04 1.59470822939E-04 + 1.71568370374E-04 1.84582916595E-04 1.98583876001E-04 2.13645905219E-04 + 2.29849297406E-04 2.47280406008E-04 2.66032100140E-04 2.86204253918E-04 + 3.07904272247E-04 3.31247655730E-04 3.56358607575E-04 3.83370685571E-04 + 4.12427502420E-04 4.43683477945E-04 4.77304646954E-04 5.13469526795E-04 + 5.52370048910E-04 5.94212559019E-04 6.39218890864E-04 6.87627518796E-04 + 7.39694794840E-04 7.95696276264E-04 8.55928150079E-04 9.20708761334E-04 + 9.90380252517E-04 1.06531032188E-03 1.14589410898E-03 1.23255621629E-03 + 1.32575287635E-03 1.42597427434E-03 1.53374703697E-03 1.64963689869E-03 + 1.77425155750E-03 1.90824373290E-03 2.05231443956E-03 2.20721649094E-03 + 2.37375824797E-03 2.55280762868E-03 2.74529639564E-03 2.95222473888E-03 + 3.17466617288E-03 3.41377276723E-03 3.67078073147E-03 3.94701637549E-03 + 4.24390246799E-03 4.56296501626E-03 4.90584049161E-03 5.27428352560E-03 + 5.67017510311E-03 6.09553127889E-03 6.55251244533E-03 7.04343317929E-03 + 7.57077269673E-03 8.13718594392E-03 8.74551535430E-03 9.39880329978E-03 + 1.01003052653E-02 1.08535037743E-02 1.16621230918E-02 1.25301447316E-02 + 1.34618237894E-02 1.44617061246E-02 1.55346464080E-02 1.66858270502E-02 + 1.79207780199E-02 1.92453975574E-02 2.06659737814E-02 2.21892071799E-02 + 2.38222339674E-02 2.55726502821E-02 2.74485371849E-02 2.94584864092E-02 + 3.16116267986E-02 3.39176513521E-02 3.63868447823E-02 3.90301114713E-02 + 4.18590036917E-02 4.48857499382E-02 4.81232831931E-02 5.15852689286E-02 + 5.52861326227E-02 5.92410865461E-02 6.34661555531E-02 6.79782015922E-02 + 7.27949466338E-02 7.79349937004E-02 8.34178456782E-02 8.92639215935E-02 + 9.54945700446E-02 1.02132079512E-01 1.09199685307E-01 1.16721572981E-01 + 1.24722878113E-01 1.33229682489E-01 1.42269006850E-01 1.51868800573E-01 + 1.62057928847E-01 1.72866158225E-01 1.84324141709E-01 1.96463404945E-01 + 2.09316335499E-01 2.22916177704E-01 2.37297036086E-01 2.52493890966E-01 + 2.68542630439E-01 2.85480103580E-01 3.03344200324E-01 3.22173964060E-01 + 3.42009743469E-01 3.62893390489E-01 3.84868511478E-01 4.07980778496E-01 + 4.32278307211E-01 4.57812106969E-01 4.84636607123E-01 5.12810261545E-01 + 5.42396230332E-01 5.73463133926E-01 6.06085870106E-01 6.40346478612E-01 + 6.76335031534E-01 7.14150520229E-01 7.53901701787E-01 7.95707860575E-01 + 8.39699434150E-01 8.86018449321E-01 9.34818715601E-01 9.86265732494E-01 + 1.04053628795E+00 1.09781776215E+00 1.15830720829E+00 1.22221036336E+00 + 1.28974084691E+00 1.36111992483E+00 1.43657732289E+00 1.51635361219E+00 + 1.60070454713E+00 1.68990721231E+00 1.78426658302E+00 1.88411915791E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + + + + + 1.19476095394E-06 1.25451176179E-06 1.31725078519E-06 1.38312747249E-06 + 1.45229874840E-06 1.52492938635E-06 1.60119239913E-06 1.68126945359E-06 + 1.76535130285E-06 1.85363824086E-06 1.94634057973E-06 2.04367915087E-06 + 2.14588583118E-06 2.25320409569E-06 2.36588959770E-06 2.48421077807E-06 + 2.60844950498E-06 2.73890174565E-06 2.87587827176E-06 3.01970540012E-06 + 3.17072577043E-06 3.32929916200E-06 3.49580335131E-06 3.67063501250E-06 + 3.85421066300E-06 4.04696765647E-06 4.24936522539E-06 4.46188557598E-06 + 4.68503503784E-06 4.91934527125E-06 5.16537453483E-06 5.42370901680E-06 + 5.69496423285E-06 5.97978649406E-06 6.27885444834E-06 6.59288069914E-06 + 6.92261350522E-06 7.26883856559E-06 7.63238089400E-06 8.01410678722E-06 + 8.41492589215E-06 8.83579337645E-06 9.27771220802E-06 9.74173554884E-06 + 1.02289692688E-05 1.07405745856E-05 1.12777708372E-05 1.18418383933E-05 + 1.24341217129E-05 1.30560325553E-05 1.37090533525E-05 1.43947407504E-05 + 1.51147293287E-05 1.58707355069E-05 1.66645616465E-05 1.74981003601E-05 + 1.83733390365E-05 1.92923645932E-05 2.02573684683E-05 2.12706518632E-05 + 2.23346312496E-05 2.34518441527E-05 2.46249552268E-05 2.58567626361E-05 + 2.71502047569E-05 2.85083672184E-05 2.99344902975E-05 3.14319766877E-05 + 3.30043996589E-05 3.46555116300E-05 3.63892531743E-05 3.82097624797E-05 + 4.01213852876E-05 4.21286853341E-05 4.42364553205E-05 4.64497284382E-05 + 4.87737904790E-05 5.12141925585E-05 5.37767644854E-05 5.64676288103E-05 + 5.92932155872E-05 6.22602778873E-05 6.53759081009E-05 6.86475550707E-05 + 7.20830420990E-05 7.56905858726E-05 7.94788163560E-05 8.34567977011E-05 + 8.76340502274E-05 9.20205735290E-05 9.66268707672E-05 1.01463974211E-04 + 1.06543472092E-04 1.11877536842E-04 1.17478954786E-04 1.23361157373E-04 + 1.29538254020E-04 1.36025066656E-04 1.42837166064E-04 1.49990910107E-04 + 1.57503483954E-04 1.65392942394E-04 1.73678254377E-04 1.82379349872E-04 + 1.91517169203E-04 2.01113714973E-04 2.11192106728E-04 2.21776638513E-04 + 2.32892839484E-04 2.44567537735E-04 2.56828927538E-04 2.69706640166E-04 + 2.83231818525E-04 2.97437195794E-04 3.12357178314E-04 3.28027932958E-04 + 3.44487479258E-04 3.61775786544E-04 3.79934876415E-04 3.99008930821E-04 + 4.19044406127E-04 4.40090153478E-04 4.62197545873E-04 4.85420612332E-04 + 5.09816179594E-04 5.35444021806E-04 5.62367018700E-04 5.90651322767E-04 + 6.20366536007E-04 6.51585896853E-04 6.84386477900E-04 7.18849395146E-04 + 7.55060029472E-04 7.93108261158E-04 8.33088718286E-04 8.75101039934E-04 + 9.19250155160E-04 9.65646578805E-04 1.01440672526E-03 1.06565324144E-03 + 1.11951536018E-03 1.17612927564E-03 1.23563854204E-03 1.29819449749E-03 + 1.36395671466E-03 1.43309348017E-03 1.50578230478E-03 1.58221046660E-03 + 1.66257558969E-03 1.74708626066E-03 1.83596268616E-03 1.92943739407E-03 + 2.02775598198E-03 2.13117791619E-03 2.23997738531E-03 2.35444421254E-03 + 2.47488483111E-03 2.60162332780E-03 2.73500255984E-03 2.87538535090E-03 + 3.02315577249E-03 3.17872051732E-03 3.34251037221E-03 3.51498179823E-03 + 3.69661862695E-03 3.88793388184E-03 4.08947173533E-03 4.30180961217E-03 + 4.52556045134E-03 4.76137513924E-03 5.00994512836E-03 5.27200525661E-03 + 5.54833678383E-03 5.83977066346E-03 6.14719106874E-03 6.47153919452E-03 + 6.81381735752E-03 7.17509341965E-03 7.55650556117E-03 7.95926743266E-03 + 8.38467371689E-03 8.83410613459E-03 9.30903993034E-03 9.81105087817E-03 + 1.03418228491E-02 1.09031559862E-02 1.14969755368E-02 1.21253413939E-02 + 1.27904584040E-02 1.34946875020E-02 1.42405577377E-02 1.50307792638E-02 + 1.58682573596E-02 1.67561075679E-02 1.76976720303E-02 1.86965371086E-02 + 1.97565523852E-02 2.08818511422E-02 2.20768724213E-02 2.33463847722E-02 + 2.46955118027E-02 2.61297596444E-02 2.76550464551E-02 2.92777340771E-02 + 3.10046619764E-02 3.28431835833E-02 3.48012051585E-02 3.68872272994E-02 + 3.91103892016E-02 4.14805157780E-02 4.40081677266E-02 4.67046946246E-02 + 4.95822911034E-02 5.26540561349E-02 5.59340554279E-02 5.94373868934E-02 + 6.31802490931E-02 6.71800125268E-02 7.14552935499E-02 7.60260306352E-02 + 8.09135625993E-02 8.61407083149E-02 9.17318473029E-02 9.77130004684E-02 + 1.04111910084E-01 1.10958117950E-01 1.18283040474E-01 1.26120039176E-01 + 1.34504484922E-01 1.43473813894E-01 1.53067573054E-01 1.63327452548E-01 + 1.74297302204E-01 1.86023128930E-01 1.98553071520E-01 2.11937349031E-01 + 2.26228178616E-01 2.41479658371E-01 2.57747610560E-01 2.75089380368E-01 + 2.93563585240E-01 3.13229809883E-01 3.34148242114E-01 3.56379245059E-01 + 3.79982861694E-01 4.05018248420E-01 4.31543035349E-01 4.59612612217E-01 + 4.89279340409E-01 5.20591693430E-01 5.53593330363E-01 5.88322109319E-01 + 6.24809050604E-01 6.63077262263E-01 7.03140843607E-01 7.45003785252E-01 + 7.88658886871E-01 8.34086715999E-01 8.81254632728E-01 9.30115905523E-01 + 9.80608942537E-01 1.03265666033E+00 1.08616600770E+00 1.14102765596E+00 + 1.19711585923E+00 1.25428847803E+00 1.31238714879E+00 1.37123757018E+00 + 1.43064986631E+00 1.49041897842E+00 1.55032503162E+00 1.61013362472E+00 + 1.66959600057E+00 1.72844907315E+00 1.78641531801E+00 1.84320257418E+00 + 1.89850385651E+00 1.95199733556E+00 2.00334670004E+00 2.05220216763E+00 + 2.09820244156E+00 2.14097791150E+00 2.18015535472E+00 2.21536429796E+00 + 2.24624504652E+00 2.27245817922E+00 2.29369506177E+00 2.30968867617E+00 + 2.32022384358E+00 2.32514578294E+00 2.32436595239E+00 2.31786430260E+00 + 2.30568744770E+00 2.28794280299E+00 2.26478938316E+00 2.23642659763E+00 + 2.20308291194E+00 2.16500658199E+00 2.12246076776E+00 2.07572468558E+00 + 2.02509860693E+00 1.97090502432E+00 1.91348418294E+00 1.85319069896E+00 + 1.79039002587E+00 1.72545475344E+00 1.65876095297E+00 1.59068458720E+00 + 1.52159803515E+00 1.45186677527E+00 1.38184626622E+00 1.31187906036E+00 + 1.24229217884E+00 1.17339477369E+00 1.10547609591E+00 1.03880378269E+00 + 9.73622472547E-01 9.10152750456E-01 8.48590421475E-01 7.89106105436E-01 + 7.31845141336E-01 6.76927785866E-01 6.24449686989E-01 5.74482610338E-01 + 5.27075393626E-01 4.82255102213E-01 4.40028357441E-01 4.00382808377E-01 + 3.63288717170E-01 3.28700628299E-01 2.96559092590E-01 2.66792417902E-01 + 2.39318419903E-01 2.14046148199E-01 1.90877565305E-01 1.69709158427E-01 + 1.50433466696E-01 1.32940509391E-01 1.17119103544E-01 1.02858062296E-01 + 9.00472682149E-02 7.85786185428E-02 6.83468419111E-02 5.92501883928E-02 + 5.11909968455E-02 4.40761452724E-02 3.78173913884E-02 3.23316117259E-02 + 2.75409484305E-02 2.33728734186E-02 1.97601798022E-02 1.66409104644E-02 + 1.39582334336E-02 1.16602732793E-02 9.69990719026E-03 8.03453372327E-03 + 6.62582147613E-03 5.43944415999E-03 4.44480776754E-03 3.61477476645E-03 + 2.92538951638E-03 2.35560842414E-03 1.88703772297E-03 1.50368119393E-03 + 1.19169963974E-03 9.39183472515E-04 7.35939384132E-04 5.73291724628E-04 + 4.43898917753E-04 3.41584986380E-04 2.61186040807E-04 1.98411395823E-04 + 1.49718824689E-04 1.12203327607E-04 8.34986869219E-05 6.16909997794E-05 + 4.52433200162E-05 3.29305033595E-05 2.37833323335E-05 1.70409979125E-05 + 1.21110321661E-05 8.53581776462E-06 5.96484394555E-06 4.13193190327E-06 + 2.83671302774E-06 1.92970849890E-06 1.30042610304E-06 8.67957658988E-07 + 5.73626299364E-07 3.75295552891E-07 2.43010572453E-07 1.55695152847E-07 + 9.86759089194E-08 6.18469539910E-08 3.83246883788E-08 2.34731290575E-08 + 1.42059765413E-08 8.49280983736E-09 5.01396162381E-09 2.92230525494E-09 + 1.68092090230E-09 9.53903992612E-10 5.33891044356E-10 2.94606495748E-10 + 1.60221577607E-10 8.58483698163E-11 4.53017321690E-11 2.35344743613E-11 + 1.20318432551E-11 6.05096335017E-12 2.99229148232E-12 1.45441418101E-12 + 6.94528911447E-13 3.25700963435E-13 1.49926309764E-13 6.77119599042E-14 + 2.99899099387E-14 1.30195341460E-14 5.53744047996E-15 2.30618010040E-15 + 9.39981024017E-16 3.74758069050E-16 1.46064745681E-16 5.56216273745E-17 + 2.06811609459E-17 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + diff --git a/test-suite/epw_trev/Si.pz-vbc.UPF b/test-suite/epw_trev/Si.pz-vbc.UPF new file mode 100644 index 000000000..8bcfdae60 --- /dev/null +++ b/test-suite/epw_trev/Si.pz-vbc.UPF @@ -0,0 +1,895 @@ + +Generated using unknown code +Author: von Barth and Car Generation date: before 1984 +Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Si Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 431 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 3S 0 2.00 + 3P 1 2.00 + + + + + + 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 + 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 + 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 + 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 + 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 + 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 + 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 + 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 + 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 + 3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03 + 3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03 + 3.93023000403E-03 4.02972425027E-03 4.13173720535E-03 4.23633263067E-03 + 4.34357590180E-03 4.45353404926E-03 4.56627580048E-03 4.68187162272E-03 + 4.80039376712E-03 4.92191631390E-03 5.04651521860E-03 5.17426835959E-03 + 5.30525558674E-03 5.43955877133E-03 5.57726185723E-03 5.71845091334E-03 + 5.86321418742E-03 6.01164216124E-03 6.16382760710E-03 6.31986564586E-03 + 6.47985380639E-03 6.64389208648E-03 6.81208301540E-03 6.98453171795E-03 + 7.16134598020E-03 7.34263631681E-03 7.52851604013E-03 7.71910133106E-03 + 7.91451131160E-03 8.11486811934E-03 8.32029698382E-03 8.53092630477E-03 + 8.74688773236E-03 8.96831624951E-03 9.19535025627E-03 9.42813165627E-03 + 9.66680594547E-03 9.91152230307E-03 1.01624336848E-02 1.04196969183E-02 + 1.06834728016E-02 1.09539262032E-02 1.12312261653E-02 1.15155460093E-02 + 1.18070634444E-02 1.21059606785E-02 1.24124245322E-02 1.27266465552E-02 + 1.30488231466E-02 1.33791556773E-02 1.37178506158E-02 1.40651196574E-02 + 1.44211798568E-02 1.47862537629E-02 1.51605695591E-02 1.55443612047E-02 + 1.59378685820E-02 1.63413376461E-02 1.67550205781E-02 1.71791759435E-02 + 1.76140688530E-02 1.80599711289E-02 1.85171614747E-02 1.89859256492E-02 + 1.94665566453E-02 1.99593548730E-02 2.04646283472E-02 2.09826928803E-02 + 2.15138722794E-02 2.20584985491E-02 2.26169120985E-02 2.31894619542E-02 + 2.37765059784E-02 2.43784110929E-02 2.49955535079E-02 2.56283189576E-02 + 2.62771029408E-02 2.69423109688E-02 2.76243588182E-02 2.83236727911E-02 + 2.90406899815E-02 2.97758585485E-02 3.05296379963E-02 3.13024994618E-02 + 3.20949260084E-02 3.29074129285E-02 3.37404680529E-02 3.45946120682E-02 + 3.54703788422E-02 3.63683157577E-02 3.72889840544E-02 3.82329591799E-02 + 3.92008311496E-02 4.01932049148E-02 4.12107007415E-02 4.22539545976E-02 + 4.33236185509E-02 4.44203611761E-02 4.55448679730E-02 4.66978417950E-02 + 4.78800032883E-02 4.90920913422E-02 5.03348635513E-02 5.16090966887E-02 + 5.29155871916E-02 5.42551516589E-02 5.56286273622E-02 5.70368727685E-02 + 5.84807680770E-02 5.99612157692E-02 6.14791411732E-02 6.30354930418E-02 + 6.46312441454E-02 6.62673918806E-02 6.79449588929E-02 6.96649937163E-02 + 7.14285714286E-02 7.32367943232E-02 7.50907925983E-02 7.69917250632E-02 + 7.89407798625E-02 8.09391752191E-02 8.29881601949E-02 8.50890154723E-02 + 8.72430541543E-02 8.94516225851E-02 9.17161011920E-02 9.40379053477E-02 + 9.64184862554E-02 9.88593318558E-02 1.01361967757E-01 1.03927958187E-01 + 1.06558906974E-01 1.09256458547E-01 1.12022298964E-01 1.14858156963E-01 + 1.17765805050E-01 1.20747060599E-01 1.23803786991E-01 1.26937894780E-01 + 1.30151342885E-01 1.33446139817E-01 1.36824344930E-01 1.40288069712E-01 + 1.43839479105E-01 1.47480792855E-01 1.51214286901E-01 1.55042294799E-01 + 1.58967209178E-01 1.62991483238E-01 1.67117632280E-01 1.71348235283E-01 + 1.75685936511E-01 1.80133447168E-01 1.84693547094E-01 1.89369086499E-01 + 1.94162987747E-01 1.99078247183E-01 2.04117937005E-01 2.09285207181E-01 + 2.14583287425E-01 2.20015489208E-01 2.25585207835E-01 2.31295924560E-01 + 2.37151208767E-01 2.43154720199E-01 2.49310211247E-01 2.55621529293E-01 + 2.62092619116E-01 2.68727525357E-01 2.75530395050E-01 2.82505480209E-01 + 2.89657140489E-01 2.96989845911E-01 3.04508179655E-01 3.12216840924E-01 + 3.20120647881E-01 3.28224540665E-01 3.36533584471E-01 3.45052972722E-01 + 3.53788030314E-01 3.62744216941E-01 3.71927130513E-01 3.81342510648E-01 + 3.90996242266E-01 4.00894359264E-01 4.11043048286E-01 4.21448652594E-01 + 4.32117676029E-01 4.43056787079E-01 4.54272823043E-01 4.65772794309E-01 + 4.77563888734E-01 4.89653476136E-01 5.02049112899E-01 5.14758546701E-01 + 5.27789721352E-01 5.41150781760E-01 5.54850079022E-01 5.68896175645E-01 + 5.83297850898E-01 5.98064106295E-01 6.13204171227E-01 6.28727508728E-01 + 6.44643821388E-01 6.60963057422E-01 6.77695416883E-01 6.94851358040E-01 + 7.12441603915E-01 7.30477148985E-01 7.48969266052E-01 7.67929513291E-01 + 7.87369741474E-01 8.07302101377E-01 8.27739051373E-01 8.48693365221E-01 + 8.70178140050E-01 8.92206804543E-01 9.14793127333E-01 9.37951225606E-01 + 9.61695573929E-01 9.86041013291E-01 1.01100276038E+00 1.03659641711E+00 + 1.06283798035E+00 1.08974385192E+00 1.11733084887E+00 1.14561621398E+00 + 1.17461762651E+00 1.20435321329E+00 1.23484156004E+00 1.26610172296E+00 + 1.29815324067E+00 1.33101614642E+00 1.36471098059E+00 1.39925880354E+00 + 1.43468120880E+00 1.47100033651E+00 1.50823888732E+00 1.54642013654E+00 + 1.58556794867E+00 1.62570679239E+00 1.66686175578E+00 1.70905856203E+00 + 1.75232358551E+00 1.79668386827E+00 1.84216713694E+00 1.88880182004E+00 + 1.93661706576E+00 1.98564276019E+00 2.03590954598E+00 2.08744884152E+00 + 2.14029286053E+00 2.19447463225E+00 2.25002802205E+00 2.30698775262E+00 + 2.36538942562E+00 2.42526954402E+00 2.48666553483E+00 2.54961577255E+00 + 2.61415960312E+00 2.68033736854E+00 2.74819043207E+00 2.81776120409E+00 + 2.88909316858E+00 2.96223091035E+00 3.03722014286E+00 3.11410773684E+00 + 3.19294174952E+00 3.27377145474E+00 3.35664737368E+00 3.44162130651E+00 + 3.52874636468E+00 3.61807700420E+00 3.70966905963E+00 3.80357977898E+00 + 3.89986785951E+00 3.99859348440E+00 4.09981836039E+00 4.20360575631E+00 + 4.31002054267E+00 4.41912923217E+00 4.53100002129E+00 4.64570283293E+00 + 4.76330936007E+00 4.88389311061E+00 5.00752945333E+00 5.13429566498E+00 + 5.26427097854E+00 5.39753663284E+00 5.53417592323E+00 5.67427425373E+00 + 5.81791919035E+00 5.96520051586E+00 6.11621028587E+00 6.27104288641E+00 + 6.42979509289E+00 6.59256613062E+00 6.75945773678E+00 6.93057422407E+00 + 7.10602254585E+00 7.28591236305E+00 7.47035611265E+00 7.65946907800E+00 + 7.85336946087E+00 8.05217845529E+00 8.25602032337E+00 8.46502247291E+00 + 8.67931553705E+00 8.89903345594E+00 9.12431356043E+00 9.35529665792E+00 + 9.59212712035E+00 9.83495297449E+00 1.00839259944E+01 1.03392017963E+01 + 1.06009399359E+01 1.08693040080E+01 1.11444617490E+01 1.14265851414E+01 + 1.17158505214E+01 1.20124386894E+01 1.23165350226E+01 1.26283295912E+01 + 1.29480172768E+01 1.32757978947E+01 1.36118763185E+01 1.39564626080E+01 + 1.43097721411E+01 1.46720257475E+01 1.50434498476E+01 1.54242765936E+01 + 1.58147440146E+01 1.62150961654E+01 1.66255832791E+01 1.70464619236E+01 + 1.74779951617E+01 1.79204527158E+01 1.83741111361E+01 1.88392539741E+01 + 1.93161719590E+01 1.98051631802E+01 2.03065332731E+01 2.08205956104E+01 + 2.13476714976E+01 2.18880903745E+01 2.24421900204E+01 2.30103167656E+01 + 2.35928257078E+01 2.41900809341E+01 2.48024557485E+01 2.54303329051E+01 + 2.60741048475E+01 2.67341739543E+01 2.74109527901E+01 2.81048643636E+01 + 2.88163423923E+01 2.95458315731E+01 3.02937878603E+01 3.10606787512E+01 + 3.18469835773E+01 3.26531938049E+01 3.34798133416E+01 3.43273588515E+01 + 3.51963600781E+01 3.60873601755E+01 3.70009160477E+01 3.79375986970E+01 + 3.88979935804E+01 3.98827009761E+01 4.08923363581E+01 4.19275307816E+01 + 4.29889312766E+01 4.40772012531E+01 4.51930209152E+01 4.63370876865E+01 + 4.75101166460E+01 4.87128409750E+01 4.99460124154E+01 5.12104017394E+01 + 5.25067992316E+01 5.38360151825E+01 5.51988803954E+01 5.65962467054E+01 + 5.80289875120E+01 5.94979983247E+01 6.10041973233E+01 + + + 3.27064980156E-05 3.35344669548E-05 3.43833960275E-05 3.52538158420E-05 + 3.61462704389E-05 3.70613176316E-05 3.79995293542E-05 3.89614920197E-05 + 3.99478068860E-05 4.09590904320E-05 4.19959747429E-05 4.30591079050E-05 + 4.41491544113E-05 4.52667955763E-05 4.64127299621E-05 4.75876738149E-05 + 4.87923615130E-05 5.00275460254E-05 5.12939993826E-05 5.25925131591E-05 + 5.39238989684E-05 5.52889889700E-05 5.66886363894E-05 5.81237160520E-05 + 5.95951249292E-05 6.11037826994E-05 6.26506323229E-05 6.42366406311E-05 + 6.58627989308E-05 6.75301236238E-05 6.92396568424E-05 7.09924671004E-05 + 7.27896499614E-05 7.46323287231E-05 7.65216551197E-05 7.84588100418E-05 + 8.04450042742E-05 8.24814792530E-05 8.45695078413E-05 8.67103951250E-05 + 8.89054792283E-05 9.11561321503E-05 9.34637606222E-05 9.58298069870E-05 + 9.82557501007E-05 1.00743106257E-04 1.03293430134E-04 1.05908315767E-04 + 1.08589397545E-04 1.11338351232E-04 1.14156895012E-04 1.17046790568E-04 + 1.20009844178E-04 1.23047907848E-04 1.26162880465E-04 1.29356708990E-04 + 1.32631389668E-04 1.35988969283E-04 1.39431546431E-04 1.42961272833E-04 + 1.46580354686E-04 1.50291054031E-04 1.54095690177E-04 1.57996641147E-04 + 1.61996345160E-04 1.66097302162E-04 1.70302075385E-04 1.74613292949E-04 + 1.79033649505E-04 1.83565907920E-04 1.88212901003E-04 1.92977533276E-04 + 1.97862782790E-04 2.02871702984E-04 2.08007424596E-04 2.13273157619E-04 + 2.18672193309E-04 2.24207906238E-04 2.29883756407E-04 2.35703291407E-04 + 2.41670148637E-04 2.47788057577E-04 2.54060842119E-04 2.60492422958E-04 + 2.67086820040E-04 2.73848155080E-04 2.80780654131E-04 2.87888650232E-04 + 2.95176586110E-04 3.02649016963E-04 3.10310613304E-04 3.18166163880E-04 + 3.26220578666E-04 3.34478891932E-04 3.42946265394E-04 3.51627991436E-04 + 3.60529496419E-04 3.69656344073E-04 3.79014238976E-04 3.88609030116E-04 + 3.98446714551E-04 4.08533441152E-04 4.18875514453E-04 4.29479398586E-04 + 4.40351721324E-04 4.51499278223E-04 4.62929036868E-04 4.74648141230E-04 + 4.86663916132E-04 4.98983871824E-04 5.11615708679E-04 5.24567322006E-04 + 5.37846806986E-04 5.51462463729E-04 5.65422802463E-04 5.79736548854E-04 + 5.94412649461E-04 6.09460277323E-04 6.24888837698E-04 6.40707973939E-04 + 6.56927573520E-04 6.73557774220E-04 6.90608970454E-04 7.08091819777E-04 + 7.26017249537E-04 7.44396463712E-04 7.63240949908E-04 7.82562486545E-04 + 8.02373150209E-04 8.22685323212E-04 8.43511701323E-04 8.64865301706E-04 + 8.86759471056E-04 9.09207893942E-04 9.32224601359E-04 9.55823979498E-04 + 9.80020778739E-04 1.00483012287E-03 1.03026751854E-03 1.05634886494E-03 + 1.08309046377E-03 1.11050902940E-03 1.13862169932E-03 1.16744604487E-03 + 1.19700008221E-03 1.22730228356E-03 1.25837158878E-03 1.29022741722E-03 + 1.32288967979E-03 1.35637879147E-03 1.39071568406E-03 1.42592181921E-03 + 1.46201920192E-03 1.49903039423E-03 1.53697852933E-03 1.57588732604E-03 + 1.61578110364E-03 1.65668479702E-03 1.69862397232E-03 1.74162484291E-03 + 1.78571428571E-03 1.83091985808E-03 1.87726981496E-03 1.92479312658E-03 + 1.97351949656E-03 2.02347938048E-03 2.07470400487E-03 2.12722538681E-03 + 2.18107635386E-03 2.23629056463E-03 2.29290252980E-03 2.35094763369E-03 + 2.41046215639E-03 2.47148329639E-03 2.53404919392E-03 2.59819895468E-03 + 2.66397267436E-03 2.73141146368E-03 2.80055747409E-03 2.87145392408E-03 + 2.94414512625E-03 3.01867651496E-03 3.09509467476E-03 3.17344736949E-03 + 3.25378357213E-03 3.33615349541E-03 3.42060862324E-03 3.50720174280E-03 + 3.59598697763E-03 3.68701982137E-03 3.78035717252E-03 3.87605736997E-03 + 3.97418022945E-03 4.07478708095E-03 4.17794080701E-03 4.28370588208E-03 + 4.39214841278E-03 4.50333617921E-03 4.61733867735E-03 4.73422716247E-03 + 4.85407469368E-03 4.97695617958E-03 5.10294842511E-03 5.23213017952E-03 + 5.36458218562E-03 5.50038723021E-03 5.63963019587E-03 5.78239811400E-03 + 5.92878021917E-03 6.07886800498E-03 6.23275528118E-03 6.39053823232E-03 + 6.55231547789E-03 6.71818813393E-03 6.88825987624E-03 7.06263700522E-03 + 7.24142851222E-03 7.42474614778E-03 7.61270449137E-03 7.80542102309E-03 + 8.00301619703E-03 8.20561351662E-03 8.41333961177E-03 8.62632431805E-03 + 8.84470075785E-03 9.06860542354E-03 9.29817826282E-03 9.53356276620E-03 + 9.77490605666E-03 1.00223589816E-02 1.02760762072E-02 1.05362163149E-02 + 1.08029419007E-02 1.10764196770E-02 1.13568205761E-02 1.16443198577E-02 + 1.19390972184E-02 1.22413369034E-02 1.25512278225E-02 1.28689636675E-02 + 1.31947430338E-02 1.35287695440E-02 1.38712519755E-02 1.42224043911E-02 + 1.45824462724E-02 1.49516026574E-02 1.53301042807E-02 1.57181877182E-02 + 1.61160955347E-02 1.65240764355E-02 1.69423854221E-02 1.73712839510E-02 + 1.78110400979E-02 1.82619287246E-02 1.87242316513E-02 1.91982378323E-02 + 1.96842435369E-02 2.01825525344E-02 2.06934762843E-02 2.12173341305E-02 + 2.17544535013E-02 2.23051701136E-02 2.28698281833E-02 2.34487806402E-02 + 2.40423893482E-02 2.46510253323E-02 2.52750690096E-02 2.59149104278E-02 + 2.65709495087E-02 2.72435962980E-02 2.79332712218E-02 2.86404053494E-02 + 2.93654406627E-02 3.01088303323E-02 3.08710390010E-02 3.16525430740E-02 + 3.24538310169E-02 3.32754036605E-02 3.41177745147E-02 3.49814700886E-02 + 3.58670302200E-02 3.67750084129E-02 3.77059721831E-02 3.86605034134E-02 + 3.96391987169E-02 4.06426698099E-02 4.16715438945E-02 4.27264640507E-02 + 4.38080896377E-02 4.49170967068E-02 4.60541784236E-02 4.72200455010E-02 + 4.84154266440E-02 4.96410690048E-02 5.08977386496E-02 5.21862210379E-02 + 5.35073215132E-02 5.48618658063E-02 5.62507005513E-02 5.76746938154E-02 + 5.91347356405E-02 6.06317386004E-02 6.21666383707E-02 6.37403943137E-02 + 6.53539900780E-02 6.70084342136E-02 6.87047608018E-02 7.04440301021E-02 + 7.22273292144E-02 7.40557727586E-02 7.59305035715E-02 7.78526934209E-02 + 7.98235437380E-02 8.18442863685E-02 8.39161843421E-02 8.60405326627E-02 + 8.82186591170E-02 9.04519251051E-02 9.27417264908E-02 9.50894944745E-02 + 9.74966964878E-02 9.99648371101E-02 1.02495459010E-01 1.05090143908E-01 + 1.07750513567E-01 1.10478230804E-01 1.13275000532E-01 1.16142570823E-01 + 1.19082734002E-01 1.22097327765E-01 1.25188236333E-01 1.28357391624E-01 + 1.31606774464E-01 1.34938415821E-01 1.38354398081E-01 1.41856856343E-01 + 1.45447979759E-01 1.49130012897E-01 1.52905257147E-01 1.56776072160E-01 + 1.60744877322E-01 1.64814153265E-01 1.68986443420E-01 1.73264355602E-01 + 1.77650563646E-01 1.82147809076E-01 1.86758902816E-01 1.91486726950E-01 + 1.96334236522E-01 2.01304461382E-01 2.06400508084E-01 2.11625561823E-01 + 2.16982888426E-01 2.22475836399E-01 2.28107839011E-01 2.33882416448E-01 + 2.39803178009E-01 2.45873824362E-01 2.52098149860E-01 2.58480044907E-01 + 2.65023498397E-01 2.71732600201E-01 2.78611543726E-01 2.85664628535E-01 + 2.92896263036E-01 3.00310967235E-01 3.07913375566E-01 3.15708239779E-01 + 3.23700431920E-01 3.31894947368E-01 3.40296907962E-01 3.48911565201E-01 + 3.57744303526E-01 3.66800643687E-01 3.76086246190E-01 3.85606914840E-01 + 3.95368600365E-01 4.05377404134E-01 4.15639581978E-01 4.26161548090E-01 + 4.36949879043E-01 4.48011317894E-01 4.59352778403E-01 4.70981349352E-01 + 4.82904298975E-01 4.95129079506E-01 5.07663331828E-01 5.20514890260E-01 + 5.33691787441E-01 5.47202259363E-01 5.61054750510E-01 5.75257919140E-01 + 5.89820642696E-01 6.04752023353E-01 6.20061393712E-01 6.35758322626E-01 + 6.51852621188E-01 6.68354348858E-01 6.85273819752E-01 7.02621609091E-01 + 7.20408559808E-01 7.38645789327E-01 7.57344696509E-01 7.76516968779E-01 + 7.96174589433E-01 8.16329845123E-01 8.36995333540E-01 8.58183971287E-01 + 8.79909001952E-01 9.02184004387E-01 9.25022901193E-01 9.48439967425E-01 + 9.72449839511E-01 9.97067524402E-01 1.02230840895E+00 1.04818826954E+00 + 1.07472328191E+00 1.10193003133E+00 1.12982552288E+00 1.15842719216E+00 + 1.18775291615E+00 1.21782102438E+00 1.24865031039E+00 1.28026004349E+00 + 1.31266998079E+00 1.34590037956E+00 1.37997200988E+00 1.41490616763E+00 + 1.45072468780E+00 1.48744995812E+00 1.52510493308E+00 + + + + + + -1.85087419695E+01 -1.85087406352E+01 -1.85087392325E+01 -1.85087377579E+01 + -1.85087362077E+01 -1.85087345780E+01 -1.85087328648E+01 -1.85087310637E+01 + -1.85087291703E+01 -1.85087271798E+01 -1.85087250872E+01 -1.85087228874E+01 + -1.85087205747E+01 -1.85087181435E+01 -1.85087155877E+01 -1.85087129008E+01 + -1.85087100761E+01 -1.85087071066E+01 -1.85087039849E+01 -1.85087007031E+01 + -1.85086972531E+01 -1.85086936261E+01 -1.85086898133E+01 -1.85086858049E+01 + -1.85086815910E+01 -1.85086771611E+01 -1.85086725040E+01 -1.85086676082E+01 + -1.85086624613E+01 -1.85086570506E+01 -1.85086513625E+01 -1.85086453827E+01 + -1.85086390963E+01 -1.85086324877E+01 -1.85086255402E+01 -1.85086182365E+01 + -1.85086105583E+01 -1.85086024865E+01 -1.85085940008E+01 -1.85085850801E+01 + -1.85085757020E+01 -1.85085658430E+01 -1.85085554787E+01 -1.85085445829E+01 + -1.85085331285E+01 -1.85085210868E+01 -1.85085084277E+01 -1.85084951196E+01 + -1.85084811292E+01 -1.85084664216E+01 -1.85084509598E+01 -1.85084347054E+01 + -1.85084176175E+01 -1.85083996536E+01 -1.85083807687E+01 -1.85083609155E+01 + -1.85083400445E+01 -1.85083181035E+01 -1.85082950375E+01 -1.85082707890E+01 + -1.85082452972E+01 -1.85082184986E+01 -1.85081903259E+01 -1.85081607089E+01 + -1.85081295735E+01 -1.85080968418E+01 -1.85080624320E+01 -1.85080262581E+01 + -1.85079882296E+01 -1.85079482514E+01 -1.85079062236E+01 -1.85078620412E+01 + -1.85078155936E+01 -1.85077667648E+01 -1.85077154327E+01 -1.85076614689E+01 + -1.85076047386E+01 -1.85075450998E+01 -1.85074824037E+01 -1.85074164933E+01 + -1.85073472039E+01 -1.85072743624E+01 -1.85071977867E+01 -1.85071172853E+01 + -1.85070326569E+01 -1.85069436902E+01 -1.85068501627E+01 -1.85067518405E+01 + -1.85066484781E+01 -1.85065398170E+01 -1.85064255856E+01 -1.85063054984E+01 + -1.85061792554E+01 -1.85060465410E+01 -1.85059070236E+01 -1.85057603545E+01 + -1.85056061672E+01 -1.85054440764E+01 -1.85052736770E+01 -1.85050945434E+01 + -1.85049062278E+01 -1.85047082599E+01 -1.85045001450E+01 -1.85042813632E+01 + -1.85040513680E+01 -1.85038095848E+01 -1.85035554096E+01 -1.85032882077E+01 + -1.85030073115E+01 -1.85027120197E+01 -1.85024015947E+01 -1.85020752615E+01 + -1.85017322050E+01 -1.85013715689E+01 -1.85009924526E+01 -1.85005939099E+01 + -1.85001749459E+01 -1.84997345147E+01 -1.84992715174E+01 -1.84987847983E+01 + -1.84982731431E+01 -1.84977352752E+01 -1.84971698528E+01 -1.84965754655E+01 + -1.84959506308E+01 -1.84952937907E+01 -1.84946033073E+01 -1.84938774592E+01 + -1.84931144372E+01 -1.84923123396E+01 -1.84914691678E+01 -1.84905828212E+01 + -1.84896510918E+01 -1.84886716595E+01 -1.84876420854E+01 -1.84865598066E+01 + -1.84854221296E+01 -1.84842262237E+01 -1.84829691141E+01 -1.84816476744E+01 + -1.84802586193E+01 -1.84787984965E+01 -1.84772636782E+01 -1.84756503519E+01 + -1.84739545119E+01 -1.84721719490E+01 -1.84702982403E+01 -1.84683287389E+01 + -1.84662585620E+01 -1.84640825798E+01 -1.84617954027E+01 -1.84593913685E+01 + -1.84568645286E+01 -1.84542086342E+01 -1.84514171209E+01 -1.84484830932E+01 + -1.84453993082E+01 -1.84421581584E+01 -1.84387516536E+01 -1.84351714021E+01 + -1.84314085909E+01 -1.84274539654E+01 -1.84232978073E+01 -1.84189299122E+01 + -1.84143395660E+01 -1.84095155201E+01 -1.84044459657E+01 -1.83991185065E+01 + -1.83935201306E+01 -1.83876371811E+01 -1.83814553253E+01 -1.83749595225E+01 + -1.83681339905E+01 -1.83609621708E+01 -1.83534266922E+01 -1.83455093325E+01 + -1.83371909797E+01 -1.83284515904E+01 -1.83192701472E+01 -1.83096246146E+01 + -1.82994918925E+01 -1.82888477688E+01 -1.82776668694E+01 -1.82659226072E+01 + -1.82535871290E+01 -1.82406312601E+01 -1.82270244480E+01 -1.82127347037E+01 + -1.81977285411E+01 -1.81819709155E+01 -1.81654251593E+01 -1.81480529171E+01 + -1.81298140781E+01 -1.81106667082E+01 -1.80905669798E+01 -1.80694691012E+01 + -1.80473252440E+01 -1.80240854707E+01 -1.79996976605E+01 -1.79741074362E+01 + -1.79472580893E+01 -1.79190905069E+01 -1.78895430985E+01 -1.78585517239E+01 + -1.78260496232E+01 -1.77919673484E+01 -1.77562326981E+01 -1.77187706563E+01 + -1.76795033340E+01 -1.76383499182E+01 -1.75952266247E+01 -1.75500466602E+01 + -1.75027201914E+01 -1.74531543249E+01 -1.74012530971E+01 -1.73469174780E+01 + -1.72900453884E+01 -1.72305317344E+01 -1.71682684587E+01 -1.71031446134E+01 + -1.70350464552E+01 -1.69638575656E+01 -1.68894589986E+01 -1.68117294596E+01 + -1.67305455172E+01 -1.66457818523E+01 -1.65573115468E+01 -1.64650064157E+01 + -1.63687373859E+01 -1.62683749266E+01 -1.61637895326E+01 -1.60548522669E+01 + -1.59414353643E+01 -1.58234129011E+01 -1.57006615333E+01 -1.55730613079E+01 + -1.54404965492E+01 -1.53028568235E+01 -1.51600379842E+01 -1.50119432985E+01 + -1.48584846573E+01 -1.46995838672E+01 -1.45351740231E+01 -1.43652009602E+01 + -1.41896247794E+01 -1.40084214407E+01 -1.38215844172E+01 -1.36291263982E+01 + -1.34310810294E+01 -1.32275046736E+01 -1.30184781748E+01 -1.28041086009E+01 + -1.25845309428E+01 -1.23599097382E+01 -1.21304405887E+01 -1.18963515325E+01 + -1.16579042342E+01 -1.14153949465E+01 -1.11691551970E+01 -1.09195521524E+01 + -1.06669886077E+01 -1.04119025475E+01 -1.01547662298E+01 -9.89608474036E+00 + -9.63639397058E+00 -9.37625797899E+00 -9.11626570059E+00 -8.85702698106E+00 + -8.59916792380E+00 -8.34332555400E+00 -8.09014182138E+00 -7.84025698450E+00 + -7.59430244220E+00 -7.35289310330E+00 -7.11661941193E+00 -6.88603917288E+00 + -6.66166934816E+00 -6.44397802023E+00 -6.23337673901E+00 -6.03021348602E+00 + -5.83476649871E+00 -5.64723919894E+00 -5.46775646085E+00 -5.29636243234E+00 + -5.13302009126E+00 -4.97761267135E+00 -4.82994703371E+00 -4.68975898952E+00 + -4.55672050045E+00 -4.43044859764E+00 -4.31051577430E+00 -4.19646152370E+00 + -4.08780462219E+00 -3.98405569953E+00 -3.88472960398E+00 -3.78935706081E+00 + -3.69749514438E+00 -3.60873613682E+00 -3.52271442888E+00 -3.43911122760E+00 + -3.35765696297E+00 -3.27813142365E+00 -3.20036178802E+00 -3.12421884008E+00 + -3.04961175950E+00 -2.97648194079E+00 -2.90479632434E+00 -2.83454070769E+00 + -2.76571345426E+00 -2.69831993280E+00 -2.63236791770E+00 -2.56786406737E+00 + -2.50481149052E+00 -2.44320831743E+00 -2.38304712540E+00 -2.32431502680E+00 + -2.26699421607E+00 -2.21106278391E+00 -2.15649563655E+00 -2.10326539769E+00 + -2.05134321279E+00 -2.00069941363E+00 -1.95130403217E+00 -1.90312717332E+00 + -1.85613926883E+00 -1.81031123867E+00 -1.76561458530E+00 -1.72202144257E+00 + -1.67950459582E+00 -1.63803748477E+00 -1.59759419695E+00 -1.55814945627E+00 + -1.51967860930E+00 -1.48215761079E+00 -1.44556300901E+00 -1.40987193115E+00 + -1.37506206914E+00 -1.34111166569E+00 -1.30799950068E+00 -1.27570487795E+00 + -1.24420761228E+00 -1.21348801688E+00 -1.18352689099E+00 -1.15430550794E+00 + -1.12580560340E+00 -1.09800936401E+00 -1.07089941622E+00 -1.04445881543E+00 + -1.01867103539E+00 -9.93519957912E-01 -9.68989862750E-01 -9.45065417795E-01 + -9.21731669490E-01 -8.98974033484E-01 -8.76778285513E-01 -8.55130552512E-01 + -8.34017303944E-01 -8.13425343339E-01 -7.93341800054E-01 -7.73754121219E-01 + -7.54650063898E-01 -7.36017687432E-01 -7.17845345981E-01 -7.00121681238E-01 + -6.82835615338E-01 -6.65976343925E-01 -6.49533329406E-01 -6.33496294363E-01 + -6.17855215125E-01 -6.02600315510E-01 -5.87722060708E-01 -5.73211151327E-01 + -5.59058517574E-01 -5.45255313594E-01 -5.31792911934E-01 -5.18662898156E-01 + -5.05857065573E-01 -4.93367410123E-01 -4.81186125364E-01 -4.69305597598E-01 + -4.57718401108E-01 -4.46417293518E-01 -4.35395211269E-01 -4.24645265201E-01 + -4.14160736246E-01 -4.03935071234E-01 -3.93961878790E-01 -3.84234925345E-01 + -3.74748131237E-01 -3.65495566909E-01 -3.56471449209E-01 -3.47670137769E-01 + -3.39086131482E-01 -3.30714065066E-01 -3.22548705706E-01 -3.14584949787E-01 + -3.06817819702E-01 -2.99242460742E-01 -2.91854138062E-01 -2.84648233718E-01 + -2.77620243787E-01 -2.70765775545E-01 -2.64080544727E-01 -2.57560372846E-01 + -2.51201184582E-01 -2.44999005236E-01 -2.38949958244E-01 -2.33050262754E-01 + -2.27296231265E-01 -2.21684267320E-01 -2.16210863258E-01 -2.10872598023E-01 + -2.05666135027E-01 -2.00588220061E-01 -1.95635679261E-01 -1.90805417130E-01 + -1.86094414595E-01 -1.81499727128E-01 -1.77018482898E-01 -1.72647880983E-01 + -1.68385189613E-01 -1.64227744469E-01 -1.60172947010E-01 -1.56218262858E-01 + -1.52361220205E-01 -1.48599408275E-01 -1.44930475812E-01 -1.41352129615E-01 + -1.37862133099E-01 -1.34458304905E-01 -1.31138517529E-01 + + + + + + 1 0 Beta L + 359 + 5.62466109801E-03 5.76705055555E-03 5.91304456932E-03 6.06273472856E-03 + 6.21621414849E-03 6.37357899691E-03 6.53492757816E-03 6.70036063836E-03 + 6.86998197605E-03 7.04389722080E-03 7.22221535975E-03 7.40504751623E-03 + 7.59250847636E-03 7.78471485692E-03 7.98178693728E-03 8.18384835393E-03 + 8.39102487909E-03 8.60344625251E-03 8.82124526539E-03 9.04455806558E-03 + 9.27352415737E-03 9.50828670672E-03 9.74899223570E-03 9.99579153833E-03 + 1.02488390697E-02 1.05082926403E-02 1.07743143322E-02 1.10470708034E-02 + 1.13267323722E-02 1.16134736274E-02 1.19074743437E-02 1.22089182604E-02 + 1.25179933861E-02 1.28348929144E-02 1.31598155288E-02 1.34929638754E-02 + 1.38345467001E-02 1.41847770157E-02 1.45438739334E-02 1.49120620517E-02 + 1.52895717606E-02 1.56766386309E-02 1.60735049392E-02 1.64804187520E-02 + 1.68976345344E-02 1.73254131502E-02 1.77640218601E-02 1.82137352365E-02 + 1.86748345522E-02 1.91476077786E-02 1.96323505002E-02 2.01293662189E-02 + 2.06389651302E-02 2.11614668702E-02 2.16971971546E-02 2.22464917456E-02 + 2.28096940077E-02 2.33871558210E-02 2.39792387995E-02 2.45863130674E-02 + 2.52087584774E-02 2.58469643017E-02 2.65013295342E-02 2.71722638025E-02 + 2.78601867530E-02 2.85655286576E-02 2.92887310190E-02 3.00302462605E-02 + 3.07905389420E-02 3.15700820898E-02 3.23693687921E-02 3.31888923477E-02 + 3.40291703766E-02 3.48907295476E-02 3.57741055693E-02 3.66798553928E-02 + 3.76085419371E-02 3.85607493423E-02 3.95370737997E-02 4.05381235391E-02 + 4.15645310264E-02 4.26169346324E-02 4.36959938807E-02 4.48023863781E-02 + 4.59368077958E-02 4.70999626923E-02 4.82925828077E-02 4.95154178827E-02 + 5.07692325813E-02 5.20548125696E-02 5.33729614341E-02 5.47245128606E-02 + 5.61103092339E-02 5.75312229684E-02 5.89881412076E-02 6.04819840960E-02 + 6.20136833681E-02 6.35842067173E-02 6.51945363782E-02 6.68456843311E-02 + 6.85386922402E-02 7.02746191803E-02 7.20545568256E-02 7.38796293727E-02 + 7.57509782001E-02 7.76697861919E-02 7.96372593328E-02 8.16546357594E-02 + 8.37231886999E-02 8.58442202515E-02 8.80190673532E-02 9.02491016460E-02 + 9.25357323737E-02 9.48804001178E-02 9.72845918769E-02 9.97498195228E-02 + 1.02277647052E-01 1.04869672064E-01 1.07527537722E-01 1.10252923353E-01 + 1.13047562466E-01 1.15913224158E-01 1.18851731094E-01 1.21864946959E-01 + 1.24954791330E-01 1.28123227085E-01 1.31372278253E-01 1.34704011258E-01 + 1.38120552704E-01 1.41624091877E-01 1.45216861868E-01 1.48901172464E-01 + 1.52679375940E-01 1.56553905935E-01 1.60527252272E-01 1.64601966201E-01 + 1.68780683828E-01 1.73066094659E-01 1.77460977061E-01 1.81968172732E-01 + 1.86590606750E-01 1.91331286211E-01 1.96193298753E-01 2.01179814016E-01 + 2.06294097133E-01 2.11539494708E-01 2.16919457148E-01 2.22437524331E-01 + 2.28097335431E-01 2.33902638552E-01 2.39857287991E-01 2.45965238254E-01 + 2.52230571241E-01 2.58657477607E-01 2.65250274289E-01 2.72013397438E-01 + 2.78951422328E-01 2.86069055597E-01 2.93371139252E-01 3.00862666347E-01 + 3.08548765936E-01 3.16434775277E-01 3.24526090642E-01 3.32828356385E-01 + 3.41347381053E-01 3.50089128521E-01 3.59059768769E-01 3.68265637253E-01 + 3.77713314060E-01 3.87409551311E-01 3.97361290071E-01 4.07575796334E-01 + 4.18060434764E-01 4.28822922335E-01 4.39871189519E-01 4.51213390406E-01 + 4.62858000834E-01 4.74813764659E-01 4.87089668155E-01 4.99695091363E-01 + 5.12639628296E-01 5.25933262823E-01 5.39586302672E-01 5.53609399804E-01 + 5.68013537551E-01 5.82810102875E-01 5.98010894767E-01 6.13628010107E-01 + 6.29674078921E-01 6.46162080475E-01 6.63105419297E-01 6.80517935326E-01 + 6.98414023571E-01 7.16808365698E-01 7.35716295867E-01 7.55153514338E-01 + 7.75136199529E-01 7.95681049339E-01 8.16805222984E-01 8.38526384581E-01 + 8.60862645067E-01 8.83832545413E-01 9.07455135237E-01 9.31749775238E-01 + 9.56736315641E-01 9.82434881745E-01 1.00886586083E+00 1.03604994313E+00 + 1.06400793560E+00 1.09276068243E+00 1.12232905792E+00 1.15273367149E+00 + 1.18399485913E+00 1.21613254242E+00 1.24916582175E+00 1.28311297284E+00 + 1.31799105927E+00 1.35381566890E+00 1.39060060601E+00 1.42835735455E+00 + 1.46709485250E+00 1.50681876944E+00 1.54753113374E+00 1.58922956197E+00 + 1.63190664683E+00 1.67554912182E+00 1.72013702621E+00 1.76564272181E+00 + 1.81202986062E+00 1.85925230289E+00 1.90725273817E+00 1.95596150586E+00 + 2.00529507253E+00 2.05515448975E+00 2.10542389119E+00 2.15596877433E+00 + 2.20663399989E+00 2.25724254477E+00 2.30759374727E+00 2.35746064495E+00 + 2.40658953756E+00 2.45469776150E+00 2.50147308960E+00 2.54657172084E+00 + 2.58961863654E+00 2.63020719501E+00 2.66789960959E+00 2.70222797865E+00 + 2.73269681683E+00 2.75878585917E+00 2.77995429329E+00 2.79564665039E+00 + 2.80529928005E+00 2.80834892053E+00 2.80424292775E+00 2.79245027025E+00 + 2.77247498567E+00 2.74387020380E+00 2.70625408743E+00 2.65932594670E+00 + 2.60288313012E+00 2.53683785201E+00 2.46123288917E+00 2.37625618270E+00 + 2.28225267083E+00 2.17973326541E+00 2.06937918338E+00 1.95204168159E+00 + 1.82873597414E+00 1.70062889093E+00 1.56901986123E+00 1.43531555864E+00 + 1.30099842766E+00 1.16758992283E+00 1.03660963539E+00 9.09532269730E-01 + 7.87743827421E-01 6.72499754486E-01 5.64886853880E-01 4.65791272651E-01 + 3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01 + 1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03 + -1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 + -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 + -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 + -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 + -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 + -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 + -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 + -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 + -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 + -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 + -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 + -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 + -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 2 1 Beta L + 359 + 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 + 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 + 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 + 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 + 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 + 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 + 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 + 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 + 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 + 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 + 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 + 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 + 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 + 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 + 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 + 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 + 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 + 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 + 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 + 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 + 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 + 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 + 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 + 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 + 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 + 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 + 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 + 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 + 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 + 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 + 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 + 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 + 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 + 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 + 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 + 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 + 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 + 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 + 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 + 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 + 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 + 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 + 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 + 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 + 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 + 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 + 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 + 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 + 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 + 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 + 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 + 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 + 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 + 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 + 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 + 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 + 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 + 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 + 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 + 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 + 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 + 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 + 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 + 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 + 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 + 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 + 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 + 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 + 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 + 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 + 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 + 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 + 3.25619009130E-02 1.40643868234E-02 -4.14221888248E-04 -1.12499692866E-02 + -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 + -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 + -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 + -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 + -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 + -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 + -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 + -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 + -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 + -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 + -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 + -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 2 Number of nonzero Dij + 1 1 1.52388501179E+00 + 2 2 3.68330413052E+00 + + + + + +3S 0 2.00 Wavefunction + 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 + 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 + 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 + 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 + 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 + 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 + 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 + 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 + 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 + 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 + 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 + 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 + 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 + 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 + 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 + 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 + 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 + 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 + 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 + 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 + 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 + 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 + 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 + 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 + 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 + 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 + 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 + 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 + 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 + 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 + 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 + 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 + 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 + 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 + 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 + 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 + 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 + 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 + 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 + 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 + 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 + 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 + 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 + 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 + 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 + 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 + 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 + 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 + 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 + 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 + 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 + 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 + 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 + 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 + 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 + 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 + 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 + 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 + 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 + 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 + 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 + 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 + 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 + 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 + 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 + 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 + 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 + 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 + 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 + 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 + 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 + 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 + 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 + 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 + 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 + 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 + 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 + 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 + 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 + 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 + 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 + 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 + 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 + 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 + 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 + 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 + 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 + 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 + 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 + 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 + 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 + 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 + 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 + 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 + 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 + 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 + 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 + 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 + 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 + 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 + 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 + 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 + 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 + 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 + 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 + 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 + 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 + 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 +3P 1 2.00 Wavefunction + 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 + 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 + 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 + 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 + 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 + 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 + 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 + 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 + 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 + 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 + 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 + 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 + 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 + 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 + 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 + 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 + 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 + 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 + 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 + 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 + 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05 + 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05 + 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05 + 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05 + 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05 + 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05 + 1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04 + 1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04 + 1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04 + 1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04 + 2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04 + 2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04 + 3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04 + 4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04 + 5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04 + 6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04 + 7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04 + 9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03 + 1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03 + 1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03 + 1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03 + 2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03 + 2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03 + 3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03 + 3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03 + 4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03 + 5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03 + 6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03 + 8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03 + 1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02 + 1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02 + 1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02 + 1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02 + 2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02 + 2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02 + 3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02 + 4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02 + 5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02 + 6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02 + 7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02 + 9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01 + 1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01 + 1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01 + 1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01 + 2.00826520000E-01 2.10384990000E-01 2.20307600000E-01 2.30595350000E-01 + 2.41247350000E-01 2.52260530000E-01 2.63629390000E-01 2.75345810000E-01 + 2.87398740000E-01 2.99774000000E-01 3.12454040000E-01 3.25417760000E-01 + 3.38640280000E-01 3.52092840000E-01 3.65742680000E-01 3.79553010000E-01 + 3.93482990000E-01 4.07487820000E-01 4.21518900000E-01 4.35524020000E-01 + 4.49447730000E-01 4.63231670000E-01 4.76815050000E-01 4.90135240000E-01 + 5.03128320000E-01 5.15729770000E-01 5.27875200000E-01 5.39501060000E-01 + 5.50545410000E-01 5.60948610000E-01 5.70654070000E-01 5.79608850000E-01 + 5.87764310000E-01 5.95076510000E-01 6.01506700000E-01 6.07021580000E-01 + 6.11593500000E-01 6.15200530000E-01 6.17826490000E-01 6.19460820000E-01 + 6.20098430000E-01 6.19739460000E-01 6.18389020000E-01 6.16056890000E-01 + 6.12757170000E-01 6.08508020000E-01 6.03331340000E-01 5.97252450000E-01 + 5.90299870000E-01 5.82505030000E-01 5.73902040000E-01 5.64527500000E-01 + 5.54420280000E-01 5.43621320000E-01 5.32173420000E-01 5.20121080000E-01 + 5.07510270000E-01 4.94388240000E-01 4.80803340000E-01 4.66804780000E-01 + 4.52442430000E-01 4.37766590000E-01 4.22827820000E-01 4.07676670000E-01 + 3.92363470000E-01 3.76938150000E-01 3.61449980000E-01 3.45947360000E-01 + 3.30477610000E-01 3.15086790000E-01 2.99819440000E-01 2.84718400000E-01 + 2.69824650000E-01 2.55177080000E-01 2.40812350000E-01 2.26764700000E-01 + 2.13065830000E-01 1.99744770000E-01 1.86827730000E-01 1.74338060000E-01 + 1.62296140000E-01 1.50719370000E-01 1.39622070000E-01 1.29015560000E-01 + 1.18908150000E-01 1.09305150000E-01 1.00209010000E-01 9.16193630000E-02 + 8.35331560000E-02 7.59447920000E-02 6.88462880000E-02 6.22274440000E-02 + 5.60760410000E-02 5.03780330000E-02 4.51177690000E-02 4.02782040000E-02 + 3.58411260000E-02 3.17873740000E-02 2.80970630000E-02 2.47497940000E-02 + 2.17248660000E-02 1.90014700000E-02 1.65588760000E-02 1.43765980000E-02 + 1.24345580000E-02 1.07132150000E-02 9.19369060000E-03 7.85787140000E-03 + 6.68849120000E-03 5.66919920000E-03 4.78460950000E-03 4.02033410000E-03 + 3.36300060000E-03 2.80025640000E-03 2.32075900000E-03 1.91415630000E-03 + 1.57105620000E-03 1.28298890000E-03 1.04236110000E-03 8.42407030000E-04 + 6.77133640000E-04 5.41264860000E-04 4.30183770000E-04 3.39882290000E-04 + 2.66963360000E-04 2.08434130000E-04 1.61738350000E-04 1.24714090000E-04 + 9.55445520000E-05 7.27129980000E-05 5.49616660000E-05 4.12547140000E-05 + 3.07450620000E-05 2.27449800000E-05 1.67002290000E-05 1.21675240000E-05 + 8.79506470000E-06 6.30586810000E-06 4.48362730000E-06 3.16082490000E-06 + 2.20883300000E-06 1.52974750000E-06 1.04971570000E-06 7.13538400000E-07 + 4.80345490000E-07 3.20167880000E-07 2.11246630000E-07 1.37943950000E-07 + 8.91384640000E-08 5.70064370000E-08 3.61067890000E-08 2.27029220000E-08 + 1.42674480000E-08 8.85928130000E-09 5.43382400000E-09 3.29102710000E-09 + 1.96759920000E-09 1.16085540000E-09 6.75630550000E-10 3.87774980000E-10 + 2.19399450000E-10 1.22325940000E-10 6.71841530000E-11 3.63340970000E-11 + 1.93415330000E-11 1.01302890000E-11 5.21829130000E-12 2.64257200000E-12 + 1.31501070000E-12 6.42751160000E-13 3.08439410000E-13 1.45247130000E-13 + 6.70885120000E-14 3.03793580000E-14 1.34797060000E-14 + + + + + 6.78744415714E-08 7.13545064754E-08 7.50130030343E-08 7.88590890270E-08 + 8.29023713546E-08 8.71529676591E-08 9.16215065447E-08 9.63191601842E-08 + 1.01257688232E-07 1.06449430194E-07 1.11907378641E-07 1.17645173302E-07 + 1.23677180253E-07 1.30018467646E-07 1.36684899300E-07 1.43693163923E-07 + 1.51060771524E-07 1.58806157601E-07 1.66948695010E-07 1.75508750027E-07 + 1.84507729917E-07 1.93968144961E-07 2.03913648913E-07 2.14369132178E-07 + 2.25360756054E-07 2.36915999343E-07 2.49063761873E-07 2.61834447976E-07 + 2.75259995798E-07 2.89373979123E-07 3.04211732346E-07 3.19810373877E-07 + 3.36208905701E-07 3.53448352448E-07 3.71571877321E-07 3.90624798837E-07 + 4.10654816265E-07 4.31712016641E-07 4.53849098775E-07 4.77121462721E-07 + 5.01587359034E-07 5.27307984921E-07 5.54347727408E-07 5.82774255448E-07 + 6.12658719724E-07 6.44075920306E-07 6.77104481457E-07 7.11827105410E-07 + 7.48330722397E-07 7.86706692016E-07 8.27051090245E-07 8.69464964226E-07 + 9.14054465635E-07 9.60931338531E-07 1.01021288628E-06 1.06202260308E-06 + 1.11649024535E-06 1.17375221788E-06 1.23395201750E-06 1.29724045155E-06 + 1.36377611639E-06 1.43372574078E-06 1.50726461021E-06 1.58457708406E-06 + 1.66585696391E-06 1.75130801981E-06 1.84114454664E-06 1.93559183525E-06 + 2.03488686060E-06 2.13927835599E-06 2.24902895630E-06 2.36441312877E-06 + 2.48572113165E-06 2.61325762240E-06 2.74734230797E-06 2.88831254237E-06 + 3.03652180889E-06 3.19234292491E-06 3.35616751171E-06 3.52840686901E-06 + 3.70949506511E-06 3.89988681093E-06 4.10006118244E-06 4.31052228605E-06 + 4.53180049455E-06 4.76445188703E-06 5.00906315913E-06 5.26625131335E-06 + 5.53666446219E-06 5.82098464220E-06 6.11992879567E-06 6.43425330883E-06 + 6.76475096844E-06 7.11225779352E-06 7.47765145035E-06 7.86185790816E-06 + 8.26584832990E-06 8.69064772393E-06 9.13733186905E-06 9.60703398772E-06 + 1.01009476842E-05 1.06203263393E-05 1.11664905868E-05 1.17408317818E-05 + 1.23448106678E-05 1.29799686984E-05 1.36479261088E-05 1.43503889076E-05 + 1.50891542767E-05 1.58661130256E-05 1.66832565018E-05 1.75426817035E-05 + 1.84465978761E-05 1.93973297708E-05 2.03973297626E-05 2.14491755179E-05 + 2.25555880507E-05 2.37194312366E-05 2.49437246355E-05 2.62316473232E-05 + 2.75865548592E-05 2.90119797459E-05 3.05116496697E-05 3.20894916731E-05 + 3.37496506156E-05 3.54964942125E-05 3.73346350415E-05 3.92689333680E-05 + 4.13045208789E-05 4.34468174476E-05 4.57015356022E-05 4.80747173562E-05 + 5.05727310430E-05 5.32023150987E-05 5.59705826771E-05 5.88850463364E-05 + 6.19536580215E-05 6.51848118936E-05 6.85873965497E-05 7.21708049674E-05 + 7.59449801460E-05 7.99204472220E-05 8.41083475613E-05 8.85204776306E-05 + 9.31693410122E-05 9.80681800672E-05 1.03231042456E-04 1.08672819036E-04 + 1.14409306670E-04 1.20457276475E-04 1.26834534249E-04 1.33559983228E-04 + 1.40653722941E-04 1.48137112473E-04 1.56032873051E-04 1.64365173451E-04 + 1.73159753976E-04 1.82444023965E-04 1.92247188140E-04 2.02600389931E-04 + 2.13536834428E-04 2.25092032597E-04 2.37303765482E-04 2.50212516582E-04 + 2.63861556477E-04 2.78297138544E-04 2.93568802039E-04 3.09729561722E-04 + 3.26836308957E-04 3.44949993686E-04 3.64135970178E-04 3.84464598480E-04 + 4.06011232359E-04 4.28857101786E-04 4.53089535561E-04 4.78802479443E-04 + 5.06097264023E-04 5.35083105229E-04 5.65877738937E-04 5.98608480283E-04 + 6.33412658145E-04 6.70438902796E-04 7.09847996443E-04 7.51814016158E-04 + 7.96525492445E-04 8.44186927934E-04 8.95020287690E-04 9.49266311487E-04 + 1.00718693309E-03 1.06906675351E-03 1.13521543724E-03 1.20597012755E-03 + 1.28169853611E-03 1.36280101550E-03 1.44971503054E-03 1.54291786080E-03 + 1.64293097742E-03 1.75032469098E-03 1.86572284794E-03 1.98980863193E-03 + 2.12333028683E-03 2.26710809147E-03 2.42204193985E-03 2.58911942881E-03 + 2.76942538420E-03 2.96415198687E-03 3.17460995692E-03 3.40224188817E-03 + 3.64863587683E-03 3.91554107838E-03 4.20488599179E-03 4.51879680281E-03 + 4.85961989349E-03 5.22994598895E-03 5.63263623073E-03 6.07085272007E-03 + 6.54809198021E-03 7.06822148026E-03 7.63552183827E-03 8.25473161734E-03 + 8.93110025755E-03 9.67044322575E-03 1.04792075613E-02 1.13645406197E-02 + 1.23343702837E-02 1.33974913756E-02 1.45636625941E-02 1.58437136848E-02 + 1.72496651358E-02 1.87948595555E-02 2.04941060873E-02 2.23638418504E-02 + 2.44223076821E-02 2.66897405077E-02 2.91885862155E-02 3.19437294696E-02 + 3.49827387282E-02 3.83361457460E-02 4.20377375816E-02 4.61248449322E-02 + 5.06386982499E-02 5.56247550974E-02 6.11330790353E-02 6.72186703971E-02 + 7.39418818448E-02 8.13687509615E-02 8.95713737220E-02 9.86282030421E-02 + 1.08624331067E-01 1.19651729937E-01 1.31809307043E-01 1.45203001714E-01 + 1.59945550727E-01 1.76156216002E-01 1.93960226610E-01 2.13487936246E-01 + 2.34873680852E-01 2.58254294379E-01 2.83767207995E-01 3.11548049634E-01 + 3.41727863753E-01 3.74429749556E-01 4.09764968888E-01 4.47828708912E-01 + 4.88695201116E-01 5.32412672527E-01 5.78997858742E-01 6.28430555358E-01 + 6.80648141533E-01 7.35540541496E-01 7.92945602988E-01 8.52645438304E-01 + 9.14363820542E-01 9.77765035375E-01 1.04245426873E+00 1.10798002508E+00 + 1.17383830195E+00 1.23947888917E+00 1.30431355390E+00 1.36772611076E+00 + 1.42908366320E+00 1.48774933844E+00 1.54309534707E+00 1.59451636640E+00 + 1.64144245552E+00 1.68335114630E+00 1.71977826915E+00 1.75032679233E+00 + 1.77467415974E+00 1.79257705225E+00 1.80387426661E+00 1.80848754596E+00 + 1.80642021411E+00 1.79775417080E+00 1.78264577959E+00 1.76131997244E+00 + 1.73406396575E+00 1.70122005100E+00 1.66317799553E+00 1.62036741973E+00 + 1.57324963909E+00 1.52231014955E+00 1.46805085985E+00 1.41098270247E+00 + 1.35161866032E+00 1.29046713466E+00 1.22802578658E+00 1.16477601723E+00 + 1.10117793565E+00 1.03766609613E+00 9.74645759111E-01 9.12489990616E-01 + 8.51537378857E-01 7.92090476975E-01 7.34414900323E-01 6.78739066643E-01 + 6.25254460192E-01 5.74116445534E-01 5.25445680079E-01 4.79329659784E-01 + 4.35824807773E-01 3.94958772738E-01 3.56732867490E-01 3.21124666515E-01 + 2.88090675842E-01 2.57569078237E-01 2.29482303797E-01 2.03739657116E-01 + 1.80239802677E-01 1.58873071747E-01 1.39523653428E-01 1.22071592303E-01 + 1.06394603600E-01 9.23697173770E-02 7.98746725580E-02 6.87892118302E-02 + 5.89961124946E-02 5.03821054095E-02 4.28385543161E-02 3.62620833301E-02 + 3.05549888781E-02 2.56255301852E-02 2.13881558631E-02 1.77635685525E-02 + 1.46787324971E-02 1.20667960690E-02 9.86694576891E-03 8.02420104906E-03 + 6.48916696713E-03 5.21774402254E-03 4.17081401293E-03 3.31390153063E-03 + 2.61682464386E-03 2.05333769487E-03 1.60077556029E-03 1.23970206519E-03 + 9.53569979124E-04 7.28394495230E-04 5.52444963598E-04 4.15956322780E-04 + 3.10863603533E-04 2.30558422176E-04 1.69670062796E-04 1.23869751783E-04 + 8.96978572944E-05 6.44131854576E-05 4.58628067488E-05 3.23709005455E-05 + 2.26448842907E-05 1.56970165064E-05 1.07796229023E-05 7.33220062225E-06 + 4.93868027793E-06 3.29329859308E-06 2.17364082405E-06 1.41960734920E-06 + 9.17173538900E-07 5.86010515577E-07 3.70152315431E-07 2.31057002880E-07 + 1.42546767838E-07 8.68931575221E-08 5.23201825350E-08 3.11079036664E-08 + 1.82578195566E-08 1.05744841057E-08 6.04162010427E-09 3.40392308423E-09 + 1.89052556977E-09 1.03467123901E-09 5.57796416152E-10 2.96097686370E-10 + 1.54706469600E-10 7.95279943828E-11 4.02058440895E-11 1.99816335008E-11 + 9.75788816220E-12 4.68025536271E-12 2.20380626804E-12 1.01827414674E-12 + 4.61463594204E-13 2.05014946925E-13 8.92502785130E-14 3.80570669856E-14 + 1.58913316061E-14 6.49946773805E-15 2.60740042836E-15 1.03084533573E-15 + 4.07120145099E-16 1.56973730355E-16 5.90528865361E-17 2.16617187479E-17 + 7.74289322406E-18 2.69517051949E-18 9.12953280198E-19 3.00738870230E-19 + 9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21 + 7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23 + 3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26 + 9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 + diff --git a/test-suite/epw_trev/benchmark.out.SVN.inp=epw.in.args=3. b/test-suite/epw_trev/benchmark.out.SVN.inp=epw.in.args=3. new file mode 100644 index 000000000..90788d1d1 --- /dev/null +++ b/test-suite/epw_trev/benchmark.out.SVN.inp=epw.in.args=3. @@ -0,0 +1,6576 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, http://arxiv.org/abs/1604.03525 + + + Program EPW v.4.0.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:16 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + HOST : @host@ + ARCH : x86_64 + CC : cc + CPP : cpp + F90 : mpif90 + F77 : gfortran + DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA + BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a + LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a + FFT LIBS : + MASS LIBS : + + Parallel version (MPI), running on 1 processors + + Reading data from directory: + ./sic.save + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + file C.UPF: wavefunction(s) 3d renormalized + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 187 8801 8801 1591 + + +Possibly too few bands at point 1 0.00000 0.00000 0.00000 + +Possibly too few bands at point 2 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 3 -0.66667 0.66667 -0.66667 + +Possibly too few bands at point 4 0.33333 0.33333 0.33333 + +Possibly too few bands at point 5 0.00000 0.66667 0.00000 + +Possibly too few bands at point 6 -0.33333 1.00000 -0.33333 + +Possibly too few bands at point 7 0.66667 0.66667 0.66667 + +Possibly too few bands at point 8 0.33333 1.00000 0.33333 + +Possibly too few bands at point 9 0.00000 1.33333 0.00000 + +Possibly too few bands at point 10 -0.33333 -0.33333 0.33333 + +Possibly too few bands at point 11 -0.66667 0.00000 0.00000 + +Possibly too few bands at point 12 -1.00000 0.33333 -0.33333 + +Possibly too few bands at point 13 0.00000 0.00000 0.66667 + +Possibly too few bands at point 14 -0.33333 0.33333 0.33333 + +Possibly too few bands at point 15 -0.66667 0.66667 -0.00000 + +Possibly too few bands at point 16 0.33333 0.33333 1.00000 + +Possibly too few bands at point 17 0.00000 0.66667 0.66667 + +Possibly too few bands at point 18 -0.33333 1.00000 0.33333 + +Possibly too few bands at point 19 -0.66667 -0.66667 0.66667 + +Possibly too few bands at point 20 -1.00000 -0.33333 0.33333 + +Possibly too few bands at point 21 -1.33333 0.00000 0.00000 + +Possibly too few bands at point 22 -0.33333 -0.33333 1.00000 + +Possibly too few bands at point 23 -0.66667 -0.00000 0.66667 + +Possibly too few bands at point 24 -1.00000 0.33333 0.33333 + +Possibly too few bands at point 25 0.00000 0.00000 1.33333 + +Possibly too few bands at point 26 -0.33333 0.33333 1.00000 + +Possibly too few bands at point 27 -0.66667 0.66667 0.66667 + + -- + + bravais-lattice index = 2 + lattice parameter (a_0) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 0.0E+00 + beta = 0.0000 + number of iterations used = 0 + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + + celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( -0.5000 0.0000 0.5000 ) + a(2) = ( 0.0000 0.5000 0.5000 ) + a(3) = ( -0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -1.0000 -1.0000 1.0000 ) + b(2) = ( 1.0000 1.0000 1.0000 ) + b(3) = ( -1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 Si 28.0879 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0118 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + 25 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) + number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 + k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 + k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 + k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 + k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 + k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 + k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 + k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 + k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 + k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 + k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 + k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 + k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 + k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 + k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 + k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 + k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 + k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 + k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 + k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 + k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 + k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 + k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 + k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 + k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + EPW : 0.64s CPU 0.32s WALL + + EPW : 1.23s CPU 0.62s WALL + + No wavefunction gauge setting applied + ------------------------------------------------------------------- + Wannierization on 3 x 3 x 3 electronic grid + ------------------------------------------------------------------- + + Spin CASE ( default = unpolarized ) + + Initializing Wannier90 + + + Initial Wannier projections + + ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 + + - Number of bands is ( 4) + - Number of wannier functions is ( 4) + - All guiding functions are given + - All neighbours are found + + AMN + k points = 27 in 1 pools + 1 of 27 on ionode + 2 of 27 on ionode + 3 of 27 on ionode + 4 of 27 on ionode + 5 of 27 on ionode + 6 of 27 on ionode + 7 of 27 on ionode + 8 of 27 on ionode + 9 of 27 on ionode + 10 of 27 on ionode + 11 of 27 on ionode + 12 of 27 on ionode + 13 of 27 on ionode + 14 of 27 on ionode + 15 of 27 on ionode + 16 of 27 on ionode + 17 of 27 on ionode + 18 of 27 on ionode + 19 of 27 on ionode + 20 of 27 on ionode + 21 of 27 on ionode + 22 of 27 on ionode + 23 of 27 on ionode + 24 of 27 on ionode + 25 of 27 on ionode + 26 of 27 on ionode + 27 of 27 on ionode + + AMN calculated + + MMN + k points = 27 in 1 pools + 1 of 27 on ionode + 2 of 27 on ionode + 3 of 27 on ionode + 4 of 27 on ionode + 5 of 27 on ionode + 6 of 27 on ionode + 7 of 27 on ionode + 8 of 27 on ionode + 9 of 27 on ionode + 10 of 27 on ionode + 11 of 27 on ionode + 12 of 27 on ionode + 13 of 27 on ionode + 14 of 27 on ionode + 15 of 27 on ionode + 16 of 27 on ionode + 17 of 27 on ionode + 18 of 27 on ionode + 19 of 27 on ionode + 20 of 27 on ionode + 21 of 27 on ionode + 22 of 27 on ionode + 23 of 27 on ionode + 24 of 27 on ionode + 25 of 27 on ionode + 26 of 27 on ionode + 27 of 27 on ionode + MMN calculated + + Running Wannier90 + + Wannier Function centers (cartesian, alat) and spreads (ang): + + ( 0.16147 0.16147 0.16147) : 0.87894 + ( 0.16147 -0.16147 -0.16147) : 0.87894 + ( -0.16147 0.16147 -0.16147) : 0.87894 + ( -0.16147 -0.16147 0.16147) : 0.87894 + + ------------------------------------------------------------------- + WANNIER : 15.64s CPU 7.82s WALL ( 1 calls) + ------------------------------------------------------------------- + + Dipole matrix elements calculated + + + Calculating kmap and kgmap + Progress kmap: ########################### + Progress kgmap: ######################################## + kmaps : 8.31s CPU 4.16s WALL ( 1 calls) + Symmetries of bravais lattice: 48 + Symmetries of crystal: 24 + + + =================================================================== + irreducible q point # 1 + =================================================================== + + Symmetries of small group of q: 24 + in addition sym. q -> -q+G: + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + Imposing acoustic sum rule on the dynamical matrix + + q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) + + + =================================================================== + irreducible q point # 2 + =================================================================== + + Symmetries of small group of q: 6 + + Number of q in the star = 4 + List of q in the star: + 1 -0.333333333 0.333333333 -0.333333333 + 2 0.333333333 0.333333333 0.333333333 + 3 0.333333333 -0.333333333 -0.333333333 + 4 -0.333333333 -0.333333333 0.333333333 + In addition there is the -q list: + 1 0.333333333 -0.333333333 0.333333333 + 2 -0.333333333 -0.333333333 -0.333333333 + 3 -0.333333333 0.333333333 0.333333333 + 4 0.333333333 0.333333333 -0.333333333 + + q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 ) + + q( 3 ) = ( 0.3333333 -0.3333333 0.3333333 ) + q( 4 ) = ( 0.3333333 0.3333333 0.3333333 ) + q( 5 ) = ( -0.3333333 -0.3333333 -0.3333333 ) + q( 6 ) = ( 0.3333333 -0.3333333 -0.3333333 ) + q( 7 ) = ( -0.3333333 0.3333333 0.3333333 ) + q( 8 ) = ( -0.3333333 -0.3333333 0.3333333 ) + q( 9 ) = ( 0.3333333 0.3333333 -0.3333333 ) + + + =================================================================== + irreducible q point # 3 + =================================================================== + + Symmetries of small group of q: 4 + + Number of q in the star = 6 + List of q in the star: + 1 0.000000000 0.666666667 0.000000000 + 2 0.000000000 0.000000000 -0.666666667 + 3 -0.666666667 0.000000000 0.000000000 + 4 0.666666667 0.000000000 0.000000000 + 5 0.000000000 -0.666666667 0.000000000 + 6 0.000000000 0.000000000 0.666666667 + + q( 10 ) = ( 0.0000000 0.6666667 0.0000000 ) + q( 11 ) = ( 0.0000000 0.0000000 -0.6666667 ) + q( 12 ) = ( -0.6666667 0.0000000 0.0000000 ) + q( 13 ) = ( 0.6666667 0.0000000 0.0000000 ) + q( 14 ) = ( 0.0000000 -0.6666667 0.0000000 ) + q( 15 ) = ( 0.0000000 0.0000000 0.6666667 ) + + + =================================================================== + irreducible q point # 4 + =================================================================== + + Symmetries of small group of q: 2 + + Number of q in the star = 12 + List of q in the star: + 1 0.666666667 0.000000000 0.666666667 + 2 -0.666666667 0.000000000 -0.666666667 + 3 0.666666667 -0.666666667 0.000000000 + 4 0.000000000 -0.666666667 0.666666667 + 5 0.000000000 -0.666666667 -0.666666667 + 6 -0.666666667 0.000000000 0.666666667 + 7 0.666666667 0.666666667 0.000000000 + 8 -0.666666667 -0.666666667 0.000000000 + 9 -0.666666667 0.666666667 0.000000000 + 10 0.666666667 0.000000000 -0.666666667 + 11 0.000000000 0.666666667 0.666666667 + 12 0.000000000 0.666666667 -0.666666667 + + q( 16 ) = ( 0.6666667 0.0000000 0.6666667 ) + q( 17 ) = ( -0.6666667 0.0000000 -0.6666667 ) + q( 18 ) = ( 0.6666667 -0.6666667 0.0000000 ) + q( 19 ) = ( 0.0000000 -0.6666667 0.6666667 ) + q( 20 ) = ( 0.0000000 -0.6666667 -0.6666667 ) + q( 21 ) = ( -0.6666667 0.0000000 0.6666667 ) + q( 22 ) = ( 0.6666667 0.6666667 0.0000000 ) + q( 23 ) = ( -0.6666667 -0.6666667 0.0000000 ) + q( 24 ) = ( -0.6666667 0.6666667 0.0000000 ) + q( 25 ) = ( 0.6666667 0.0000000 -0.6666667 ) + q( 26 ) = ( 0.0000000 0.6666667 0.6666667 ) + q( 27 ) = ( 0.0000000 0.6666667 -0.6666667 ) + + Writing epmatq on .epb files + + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + + Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file + + + Finished reading Wann rep data from file + + Using uniform q-mesh: 6 6 6 + Size of q point mesh for interpolation: 216 + Using uniform k-mesh: 6 6 6 + Size of k point mesh for interpolation: 432 + Max number of k points per pool: 432 + + Fermi energy coarse grid = 9.635389 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 9.805462 eV + + =================================================================== + + ibndmin = 1 ebndmin = -0.336 + ibndmax = 4 ebndmax = 0.691 + + + Number of ep-matrix elements per pool : 20736 ~= 162.00 Kb (@ 8 bytes/ DP) + + =================================================================== + Phonon (Imaginary) Self-Energy in the Migdal Approximation + =================================================================== + + + Fermi Surface thickness = 15.000000 eV + + Golden Rule strictly enforced with T = 0.172347 eV + Gaussian Broadening: 1.000000 eV, ngauss= 1 + DOS = 0.046846 states/spin/eV/Unit Cell at Ef= 9.805462 eV + + ismear = 1 iq = 1 coord.: 0.00000 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 0.0001 meV + lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 0.0002 meV + lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 0.0002 meV + lambda( 4 )= 0.006035 gamma= 0.007898 meV omega= 94.2973 meV + lambda( 5 )= 0.006035 gamma= 0.007898 meV omega= 94.2973 meV + lambda( 6 )= 0.006035 gamma= 0.007898 meV omega= 94.2973 meV + lambda( tot )= 0.018106 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + =================================================================== + Electron (Imaginary) Self-Energy in the Migdal Approximation + =================================================================== + + + Fermi Surface thickness = 15.000000 eV + + Golden Rule strictly enforced with T = 0.172347 eV + Gaussian Broadening: 1.000000 eV, ngauss= 1 + DOS = 0.046846 states/spin/eV/Unit Cell at Ef= 9.805462 eV + + + ismear = 1 iq = 2 coord.: 0.00000 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048011 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030186 gamma= -0.001371 meV omega= 17.5651 meV + lambda( 3 )= 0.037737 gamma= 0.006061 meV omega= 33.0343 meV + lambda( 4 )= 0.036004 gamma= 0.047011 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049577 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081620 meV omega= 100.8907 meV + lambda( tot )= 0.087817 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 3 coord.: 0.00000 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 4 coord.: 0.00000 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006138 gamma= 0.000957 meV omega= 32.5420 meV + lambda( 2 )= 0.005947 gamma= 0.000979 meV omega= 33.4448 meV + lambda( 3 )= 0.058237 gamma= 0.049186 meV omega= 75.7547 meV + lambda( 4 )= 0.030533 gamma= 0.037441 meV omega= 91.2801 meV + lambda( 5 )= 0.030461 gamma= 0.037618 meV omega= 91.6046 meV + lambda( 6 )= 0.019282 gamma= 0.032554 meV omega= 107.1067 meV + lambda( tot )= 0.150597 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 5 coord.: 0.00000 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 6 coord.: 0.00000 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048002 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030181 gamma= -0.001370 meV omega= 17.5651 meV + lambda( 3 )= 0.037733 gamma= 0.006060 meV omega= 33.0343 meV + lambda( 4 )= 0.036003 gamma= 0.047010 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049576 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081621 meV omega= 100.8907 meV + lambda( tot )= 0.087826 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 7 coord.: 0.00000 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.016062 gamma= -0.000399 meV omega= 12.9996 meV + lambda( 2 )= -0.016063 gamma= -0.000399 meV omega= 12.9996 meV + lambda( 3 )= -0.122668 gamma= -0.019174 meV omega= 32.5896 meV + lambda( 4 )= 0.047822 gamma= 0.063424 meV omega= 94.9296 meV + lambda( 5 )= 0.047822 gamma= 0.063424 meV omega= 94.9296 meV + lambda( 6 )= 0.067261 gamma= 0.100998 meV omega= 101.0097 meV + lambda( tot )= 0.008112 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 8 coord.: 0.00000 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018139 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017422 gamma= -0.001341 meV omega= 22.8692 meV + lambda( 3 )= 0.018752 gamma= 0.003227 meV omega= 34.1944 meV + lambda( 4 )= 0.044449 gamma= 0.058578 meV omega= 94.6292 meV + lambda( 5 )= 0.046848 gamma= 0.062307 meV omega= 95.0633 meV + lambda( 6 )= 0.082430 gamma= 0.125648 meV omega= 101.7711 meV + lambda( tot )= 0.193195 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 9 coord.: 0.00000 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001931 gamma= -0.000298 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023989 gamma= 0.030817 meV omega= 93.4283 meV + lambda( 5 )= 0.025494 gamma= 0.034195 meV omega= 95.4660 meV + lambda( 6 )= 0.026539 gamma= 0.043292 meV omega= 105.2814 meV + lambda( tot )= 0.120955 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 10 coord.: 0.00000 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002778 gamma= 0.000558 meV omega= 36.9315 meV + lambda( 2 )= 0.007632 gamma= 0.002018 meV omega= 42.3891 meV + lambda( 3 )= 0.025104 gamma= 0.018376 meV omega= 70.5247 meV + lambda( 4 )= 0.014042 gamma= 0.017276 meV omega= 91.4339 meV + lambda( 5 )= 0.018358 gamma= 0.023372 meV omega= 93.0071 meV + lambda( 6 )= 0.007965 gamma= 0.012979 meV omega= 105.2273 meV + lambda( tot )= 0.075878 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 11 coord.: 0.00000 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019504 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008241 gamma= 0.002263 meV omega= 43.2002 meV + lambda( 3 )= 0.026140 gamma= 0.017296 meV omega= 67.0515 meV + lambda( 4 )= 0.028451 gamma= 0.035595 meV omega= 92.1999 meV + lambda( 5 )= 0.016774 gamma= 0.021513 meV omega= 93.3506 meV + lambda( 6 )= 0.017447 gamma= 0.028310 meV omega= 105.0009 meV + lambda( tot )= 0.116557 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 12 coord.: 0.00000 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053618 gamma= 0.004459 meV omega= 23.7706 meV + lambda( 2 )= 0.000431 gamma= 0.000066 meV omega= 32.3607 meV + lambda( 3 )= 0.000772 gamma= 0.000266 meV omega= 48.3490 meV + lambda( 4 )= 0.031641 gamma= 0.041193 meV omega= 94.0538 meV + lambda( 5 )= 0.029447 gamma= 0.039653 meV omega= 95.6544 meV + lambda( 6 )= 0.026926 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142836 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 13 coord.: 0.00000 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 14 coord.: 0.00000 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004355 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003305 gamma= 0.000547 meV omega= 33.5472 meV + lambda( 3 )= 0.030143 gamma= 0.013437 meV omega= 55.0357 meV + lambda( 4 )= 0.023171 gamma= 0.029670 meV omega= 93.2760 meV + lambda( 5 )= 0.025554 gamma= 0.033646 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050951 meV omega= 106.2388 meV + lambda( tot )= 0.117202 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 15 coord.: 0.00000 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 16 coord.: 0.00000 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000278 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010981 gamma= 0.007950 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002636 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005093 gamma= 0.008197 meV omega= 104.5753 meV + lambda( tot )= 0.021979 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 17 coord.: 0.00000 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 18 coord.: 0.00000 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007297 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003522 gamma= 0.000940 meV omega= 42.5756 meV + lambda( 3 )= 0.030622 gamma= 0.019986 meV omega= 66.5934 meV + lambda( 4 )= 0.023692 gamma= 0.029415 meV omega= 91.8482 meV + lambda( 5 )= 0.014727 gamma= 0.018992 meV omega= 93.6086 meV + lambda( 6 )= 0.013222 gamma= 0.021584 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 19 coord.: 0.00000 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.008544 gamma= -0.001249 meV omega= 31.5176 meV + lambda( 2 )= -0.008544 gamma= -0.001249 meV omega= 31.5176 meV + lambda( 3 )= 0.072367 gamma= 0.062731 meV omega= 76.7465 meV + lambda( 4 )= 0.045197 gamma= 0.056254 meV omega= 91.9621 meV + lambda( 5 )= 0.045197 gamma= 0.056254 meV omega= 91.9621 meV + lambda( 6 )= 0.000402 gamma= 0.000669 meV omega= 106.3993 meV + lambda( tot )= 0.146076 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 20 coord.: 0.00000 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001292 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006631 gamma= 0.001725 meV omega= 42.0490 meV + lambda( 3 )= 0.027323 gamma= 0.020375 meV omega= 71.1823 meV + lambda( 4 )= 0.016600 gamma= 0.020577 meV omega= 91.7744 meV + lambda( 5 )= 0.020361 gamma= 0.025963 meV omega= 93.0805 meV + lambda( 6 )= 0.005048 gamma= 0.008169 meV omega= 104.8553 meV + lambda( tot )= 0.074672 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 21 coord.: 0.00000 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000036 meV omega= 41.8048 meV + lambda( 2 )= 0.001252 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011213 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003652 gamma= 0.004587 meV omega= 92.3809 meV + lambda( 6 )= 0.004440 gamma= 0.007072 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 22 coord.: 0.00000 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000007 gamma= -0.000002 meV omega= 43.4255 meV + lambda( 2 )= -0.000002 gamma= -0.000000 meV omega= 45.6989 meV + lambda( 3 )= 0.004056 gamma= 0.003554 meV omega= 77.1672 meV + lambda( 4 )= 0.000198 gamma= 0.000238 meV omega= 90.2557 meV + lambda( 5 )= 0.000174 gamma= 0.000214 meV omega= 91.3515 meV + lambda( 6 )= 0.000807 gamma= 0.001295 meV omega= 104.4255 meV + lambda( tot )= 0.005226 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 23 coord.: 0.00000 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000037 meV omega= 41.8048 meV + lambda( 2 )= 0.001253 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011214 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003653 gamma= 0.004588 meV omega= 92.3809 meV + lambda( 6 )= 0.004438 gamma= 0.007068 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 24 coord.: 0.00000 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001291 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006632 gamma= 0.001726 meV omega= 42.0490 meV + lambda( 3 )= 0.027325 gamma= 0.020376 meV omega= 71.1823 meV + lambda( 4 )= 0.016601 gamma= 0.020578 meV omega= 91.7744 meV + lambda( 5 )= 0.020359 gamma= 0.025960 meV omega= 93.0805 meV + lambda( 6 )= 0.005044 gamma= 0.008162 meV omega= 104.8553 meV + lambda( tot )= 0.074671 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 25 coord.: 0.00000 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 26 coord.: 0.00000 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007299 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003512 gamma= 0.000937 meV omega= 42.5756 meV + lambda( 3 )= 0.030632 gamma= 0.019992 meV omega= 66.5934 meV + lambda( 4 )= 0.023691 gamma= 0.029414 meV omega= 91.8482 meV + lambda( 5 )= 0.014731 gamma= 0.018997 meV omega= 93.6086 meV + lambda( 6 )= 0.013219 gamma= 0.021578 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 27 coord.: 0.00000 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 28 coord.: 0.00000 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000277 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010984 gamma= 0.007952 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002637 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005091 gamma= 0.008194 meV omega= 104.5753 meV + lambda( tot )= 0.021981 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 29 coord.: 0.00000 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 30 coord.: 0.00000 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004352 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003307 gamma= 0.000548 meV omega= 33.5472 meV + lambda( 3 )= 0.030140 gamma= 0.013436 meV omega= 55.0357 meV + lambda( 4 )= 0.023172 gamma= 0.029671 meV omega= 93.2760 meV + lambda( 5 )= 0.025553 gamma= 0.033645 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050949 meV omega= 106.2388 meV + lambda( tot )= 0.117197 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 31 coord.: 0.00000 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.015893 gamma= -0.000395 meV omega= 12.9996 meV + lambda( 2 )= -0.015893 gamma= -0.000395 meV omega= 12.9996 meV + lambda( 3 )= -0.122663 gamma= -0.019173 meV omega= 32.5896 meV + lambda( 4 )= 0.047825 gamma= 0.063427 meV omega= 94.9296 meV + lambda( 5 )= 0.047825 gamma= 0.063427 meV omega= 94.9296 meV + lambda( 6 )= 0.067263 gamma= 0.101000 meV omega= 101.0097 meV + lambda( tot )= 0.008463 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 32 coord.: 0.00000 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053632 gamma= 0.004460 meV omega= 23.7706 meV + lambda( 2 )= 0.000422 gamma= 0.000065 meV omega= 32.3607 meV + lambda( 3 )= 0.000771 gamma= 0.000265 meV omega= 48.3490 meV + lambda( 4 )= 0.031640 gamma= 0.041192 meV omega= 94.0538 meV + lambda( 5 )= 0.029445 gamma= 0.039651 meV omega= 95.6544 meV + lambda( 6 )= 0.026927 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142837 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 33 coord.: 0.00000 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019503 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008250 gamma= 0.002266 meV omega= 43.2002 meV + lambda( 3 )= 0.026130 gamma= 0.017289 meV omega= 67.0515 meV + lambda( 4 )= 0.028450 gamma= 0.035593 meV omega= 92.1999 meV + lambda( 5 )= 0.016769 gamma= 0.021507 meV omega= 93.3506 meV + lambda( 6 )= 0.017446 gamma= 0.028308 meV omega= 105.0009 meV + lambda( tot )= 0.116549 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 34 coord.: 0.00000 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002777 gamma= 0.000557 meV omega= 36.9315 meV + lambda( 2 )= 0.007635 gamma= 0.002019 meV omega= 42.3891 meV + lambda( 3 )= 0.025107 gamma= 0.018378 meV omega= 70.5247 meV + lambda( 4 )= 0.014043 gamma= 0.017278 meV omega= 91.4339 meV + lambda( 5 )= 0.018357 gamma= 0.023369 meV omega= 93.0071 meV + lambda( 6 )= 0.007960 gamma= 0.012972 meV omega= 105.2273 meV + lambda( tot )= 0.075879 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 35 coord.: 0.00000 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001935 gamma= -0.000299 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023991 gamma= 0.030819 meV omega= 93.4283 meV + lambda( 5 )= 0.025495 gamma= 0.034196 meV omega= 95.4660 meV + lambda( 6 )= 0.026536 gamma= 0.043288 meV omega= 105.2814 meV + lambda( tot )= 0.120950 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 36 coord.: 0.00000 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018142 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017439 gamma= -0.001342 meV omega= 22.8692 meV + lambda( 3 )= 0.018761 gamma= 0.003228 meV omega= 34.1944 meV + lambda( 4 )= 0.044450 gamma= 0.058579 meV omega= 94.6292 meV + lambda( 5 )= 0.046851 gamma= 0.062311 meV omega= 95.0633 meV + lambda( 6 )= 0.082428 gamma= 0.125646 meV omega= 101.7711 meV + lambda( tot )= 0.193193 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 37 coord.: 0.16667 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048012 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030186 gamma= -0.001371 meV omega= 17.5651 meV + lambda( 3 )= 0.037737 gamma= 0.006061 meV omega= 33.0343 meV + lambda( 4 )= 0.036004 gamma= 0.047011 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049577 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081620 meV omega= 100.8907 meV + lambda( tot )= 0.087817 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 38 coord.: 0.16667 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018142 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017439 gamma= -0.001342 meV omega= 22.8692 meV + lambda( 3 )= 0.018761 gamma= 0.003228 meV omega= 34.1944 meV + lambda( 4 )= 0.044450 gamma= 0.058579 meV omega= 94.6292 meV + lambda( 5 )= 0.046851 gamma= 0.062311 meV omega= 95.0633 meV + lambda( 6 )= 0.082428 gamma= 0.125646 meV omega= 101.7711 meV + lambda( tot )= 0.193193 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 39 coord.: 0.16667 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 40 coord.: 0.16667 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 41 coord.: 0.16667 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 42 coord.: 0.16667 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112626 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 43 coord.: 0.16667 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018139 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017422 gamma= -0.001341 meV omega= 22.8692 meV + lambda( 3 )= 0.018752 gamma= 0.003227 meV omega= 34.1944 meV + lambda( 4 )= 0.044449 gamma= 0.058578 meV omega= 94.6292 meV + lambda( 5 )= 0.046848 gamma= 0.062307 meV omega= 95.0633 meV + lambda( 6 )= 0.082430 gamma= 0.125648 meV omega= 101.7711 meV + lambda( tot )= 0.193195 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 44 coord.: 0.16667 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048002 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030182 gamma= -0.001370 meV omega= 17.5651 meV + lambda( 3 )= 0.037733 gamma= 0.006060 meV omega= 33.0343 meV + lambda( 4 )= 0.036003 gamma= 0.047010 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049576 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081621 meV omega= 100.8907 meV + lambda( tot )= 0.087826 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 45 coord.: 0.16667 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112626 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 46 coord.: 0.16667 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 47 coord.: 0.16667 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 48 coord.: 0.16667 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 49 coord.: 0.16667 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004355 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003305 gamma= 0.000547 meV omega= 33.5472 meV + lambda( 3 )= 0.030143 gamma= 0.013437 meV omega= 55.0357 meV + lambda( 4 )= 0.023171 gamma= 0.029670 meV omega= 93.2760 meV + lambda( 5 )= 0.025554 gamma= 0.033646 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050951 meV omega= 106.2388 meV + lambda( tot )= 0.117202 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 50 coord.: 0.16667 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053618 gamma= 0.004459 meV omega= 23.7706 meV + lambda( 2 )= 0.000431 gamma= 0.000066 meV omega= 32.3607 meV + lambda( 3 )= 0.000772 gamma= 0.000266 meV omega= 48.3490 meV + lambda( 4 )= 0.031641 gamma= 0.041193 meV omega= 94.0538 meV + lambda( 5 )= 0.029447 gamma= 0.039653 meV omega= 95.6544 meV + lambda( 6 )= 0.026926 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142836 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 51 coord.: 0.16667 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 52 coord.: 0.16667 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061056 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 53 coord.: 0.16667 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 54 coord.: 0.16667 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 55 coord.: 0.16667 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001292 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006631 gamma= 0.001725 meV omega= 42.0490 meV + lambda( 3 )= 0.027323 gamma= 0.020375 meV omega= 71.1823 meV + lambda( 4 )= 0.016600 gamma= 0.020577 meV omega= 91.7744 meV + lambda( 5 )= 0.020361 gamma= 0.025963 meV omega= 93.0805 meV + lambda( 6 )= 0.005048 gamma= 0.008169 meV omega= 104.8553 meV + lambda( tot )= 0.074672 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 56 coord.: 0.16667 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007297 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003522 gamma= 0.000940 meV omega= 42.5756 meV + lambda( 3 )= 0.030622 gamma= 0.019986 meV omega= 66.5934 meV + lambda( 4 )= 0.023692 gamma= 0.029415 meV omega= 91.8482 meV + lambda( 5 )= 0.014727 gamma= 0.018992 meV omega= 93.6086 meV + lambda( 6 )= 0.013222 gamma= 0.021584 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 57 coord.: 0.16667 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 58 coord.: 0.16667 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 59 coord.: 0.16667 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 60 coord.: 0.16667 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 61 coord.: 0.16667 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007299 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003512 gamma= 0.000937 meV omega= 42.5756 meV + lambda( 3 )= 0.030632 gamma= 0.019992 meV omega= 66.5934 meV + lambda( 4 )= 0.023691 gamma= 0.029414 meV omega= 91.8482 meV + lambda( 5 )= 0.014731 gamma= 0.018997 meV omega= 93.6086 meV + lambda( 6 )= 0.013219 gamma= 0.021578 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 62 coord.: 0.16667 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001291 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006632 gamma= 0.001726 meV omega= 42.0490 meV + lambda( 3 )= 0.027325 gamma= 0.020376 meV omega= 71.1823 meV + lambda( 4 )= 0.016601 gamma= 0.020578 meV omega= 91.7744 meV + lambda( 5 )= 0.020359 gamma= 0.025960 meV omega= 93.0805 meV + lambda( 6 )= 0.005044 gamma= 0.008162 meV omega= 104.8553 meV + lambda( tot )= 0.074671 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 63 coord.: 0.16667 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 64 coord.: 0.16667 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 65 coord.: 0.16667 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 66 coord.: 0.16667 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 67 coord.: 0.16667 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053632 gamma= 0.004460 meV omega= 23.7706 meV + lambda( 2 )= 0.000422 gamma= 0.000065 meV omega= 32.3607 meV + lambda( 3 )= 0.000771 gamma= 0.000265 meV omega= 48.3490 meV + lambda( 4 )= 0.031640 gamma= 0.041192 meV omega= 94.0538 meV + lambda( 5 )= 0.029445 gamma= 0.039651 meV omega= 95.6544 meV + lambda( 6 )= 0.026927 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142837 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 68 coord.: 0.16667 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004352 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003307 gamma= 0.000548 meV omega= 33.5472 meV + lambda( 3 )= 0.030140 gamma= 0.013436 meV omega= 55.0357 meV + lambda( 4 )= 0.023172 gamma= 0.029671 meV omega= 93.2760 meV + lambda( 5 )= 0.025553 gamma= 0.033645 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050949 meV omega= 106.2388 meV + lambda( tot )= 0.117197 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 69 coord.: 0.16667 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 70 coord.: 0.16667 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 71 coord.: 0.16667 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 72 coord.: 0.16667 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 73 coord.: 0.33333 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008337 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 74 coord.: 0.33333 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 75 coord.: 0.33333 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 76 coord.: 0.33333 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 77 coord.: 0.33333 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 78 coord.: 0.33333 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 79 coord.: 0.33333 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001931 gamma= -0.000298 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023989 gamma= 0.030817 meV omega= 93.4283 meV + lambda( 5 )= 0.025494 gamma= 0.034195 meV omega= 95.4660 meV + lambda( 6 )= 0.026539 gamma= 0.043292 meV omega= 105.2814 meV + lambda( tot )= 0.120955 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 80 coord.: 0.33333 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112626 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 81 coord.: 0.33333 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001935 gamma= -0.000299 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023991 gamma= 0.030819 meV omega= 93.4283 meV + lambda( 5 )= 0.025495 gamma= 0.034196 meV omega= 95.4660 meV + lambda( 6 )= 0.026536 gamma= 0.043288 meV omega= 105.2814 meV + lambda( tot )= 0.120950 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 82 coord.: 0.33333 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 83 coord.: 0.33333 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 84 coord.: 0.33333 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061056 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 85 coord.: 0.33333 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 86 coord.: 0.33333 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 87 coord.: 0.33333 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008337 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 88 coord.: 0.33333 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 89 coord.: 0.33333 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 90 coord.: 0.33333 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 91 coord.: 0.33333 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000036 meV omega= 41.8048 meV + lambda( 2 )= 0.001252 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011213 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003652 gamma= 0.004587 meV omega= 92.3809 meV + lambda( 6 )= 0.004440 gamma= 0.007072 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 92 coord.: 0.33333 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 93 coord.: 0.33333 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019504 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008241 gamma= 0.002263 meV omega= 43.2002 meV + lambda( 3 )= 0.026140 gamma= 0.017296 meV omega= 67.0515 meV + lambda( 4 )= 0.028451 gamma= 0.035595 meV omega= 92.1999 meV + lambda( 5 )= 0.016774 gamma= 0.021513 meV omega= 93.3506 meV + lambda( 6 )= 0.017447 gamma= 0.028310 meV omega= 105.0009 meV + lambda( tot )= 0.116557 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 94 coord.: 0.33333 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 95 coord.: 0.33333 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 96 coord.: 0.33333 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 97 coord.: 0.33333 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 98 coord.: 0.33333 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 99 coord.: 0.33333 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 100 coord.: 0.33333 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 101 coord.: 0.33333 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 102 coord.: 0.33333 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 103 coord.: 0.33333 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019503 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008250 gamma= 0.002266 meV omega= 43.2002 meV + lambda( 3 )= 0.026130 gamma= 0.017289 meV omega= 67.0515 meV + lambda( 4 )= 0.028450 gamma= 0.035593 meV omega= 92.1999 meV + lambda( 5 )= 0.016769 gamma= 0.021507 meV omega= 93.3506 meV + lambda( 6 )= 0.017446 gamma= 0.028308 meV omega= 105.0009 meV + lambda( tot )= 0.116549 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 104 coord.: 0.33333 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 105 coord.: 0.33333 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000037 meV omega= 41.8048 meV + lambda( 2 )= 0.001253 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011214 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003653 gamma= 0.004588 meV omega= 92.3809 meV + lambda( 6 )= 0.004438 gamma= 0.007068 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 106 coord.: 0.33333 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 107 coord.: 0.33333 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 108 coord.: 0.33333 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 109 coord.: 0.50000 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006138 gamma= 0.000957 meV omega= 32.5420 meV + lambda( 2 )= 0.005947 gamma= 0.000979 meV omega= 33.4448 meV + lambda( 3 )= 0.058237 gamma= 0.049186 meV omega= 75.7547 meV + lambda( 4 )= 0.030533 gamma= 0.037441 meV omega= 91.2801 meV + lambda( 5 )= 0.030461 gamma= 0.037618 meV omega= 91.6046 meV + lambda( 6 )= 0.019282 gamma= 0.032554 meV omega= 107.1067 meV + lambda( tot )= 0.150597 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 110 coord.: 0.50000 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 111 coord.: 0.50000 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 112 coord.: 0.50000 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000007 gamma= -0.000002 meV omega= 43.4255 meV + lambda( 2 )= -0.000002 gamma= -0.000000 meV omega= 45.6989 meV + lambda( 3 )= 0.004056 gamma= 0.003554 meV omega= 77.1672 meV + lambda( 4 )= 0.000198 gamma= 0.000238 meV omega= 90.2557 meV + lambda( 5 )= 0.000174 gamma= 0.000214 meV omega= 91.3515 meV + lambda( 6 )= 0.000807 gamma= 0.001295 meV omega= 104.4255 meV + lambda( tot )= 0.005226 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 113 coord.: 0.50000 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 114 coord.: 0.50000 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 115 coord.: 0.50000 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002778 gamma= 0.000558 meV omega= 36.9315 meV + lambda( 2 )= 0.007632 gamma= 0.002018 meV omega= 42.3891 meV + lambda( 3 )= 0.025104 gamma= 0.018376 meV omega= 70.5247 meV + lambda( 4 )= 0.014042 gamma= 0.017276 meV omega= 91.4339 meV + lambda( 5 )= 0.018358 gamma= 0.023372 meV omega= 93.0071 meV + lambda( 6 )= 0.007965 gamma= 0.012979 meV omega= 105.2273 meV + lambda( tot )= 0.075878 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 116 coord.: 0.50000 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 117 coord.: 0.50000 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 118 coord.: 0.50000 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000277 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010984 gamma= 0.007952 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002637 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005091 gamma= 0.008194 meV omega= 104.5753 meV + lambda( tot )= 0.021981 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 119 coord.: 0.50000 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 120 coord.: 0.50000 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 121 coord.: 0.50000 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000278 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010981 gamma= 0.007950 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002636 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005093 gamma= 0.008197 meV omega= 104.5753 meV + lambda( tot )= 0.021979 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 122 coord.: 0.50000 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061057 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 123 coord.: 0.50000 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 124 coord.: 0.50000 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002777 gamma= 0.000557 meV omega= 36.9315 meV + lambda( 2 )= 0.007635 gamma= 0.002019 meV omega= 42.3891 meV + lambda( 3 )= 0.025107 gamma= 0.018378 meV omega= 70.5247 meV + lambda( 4 )= 0.014043 gamma= 0.017278 meV omega= 91.4339 meV + lambda( 5 )= 0.018357 gamma= 0.023369 meV omega= 93.0071 meV + lambda( 6 )= 0.007960 gamma= 0.012972 meV omega= 105.2273 meV + lambda( tot )= 0.075879 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 125 coord.: 0.50000 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 126 coord.: 0.50000 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 127 coord.: 0.50000 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000007 gamma= -0.000002 meV omega= 43.4255 meV + lambda( 2 )= -0.000002 gamma= -0.000000 meV omega= 45.6989 meV + lambda( 3 )= 0.004056 gamma= 0.003554 meV omega= 77.1672 meV + lambda( 4 )= 0.000198 gamma= 0.000238 meV omega= 90.2557 meV + lambda( 5 )= 0.000174 gamma= 0.000214 meV omega= 91.3515 meV + lambda( 6 )= 0.000807 gamma= 0.001295 meV omega= 104.4255 meV + lambda( tot )= 0.005226 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 128 coord.: 0.50000 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 129 coord.: 0.50000 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 130 coord.: 0.50000 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006138 gamma= 0.000957 meV omega= 32.5420 meV + lambda( 2 )= 0.005947 gamma= 0.000979 meV omega= 33.4448 meV + lambda( 3 )= 0.058237 gamma= 0.049186 meV omega= 75.7547 meV + lambda( 4 )= 0.030533 gamma= 0.037441 meV omega= 91.2801 meV + lambda( 5 )= 0.030461 gamma= 0.037618 meV omega= 91.6046 meV + lambda( 6 )= 0.019282 gamma= 0.032554 meV omega= 107.1067 meV + lambda( tot )= 0.150597 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 131 coord.: 0.50000 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 132 coord.: 0.50000 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 133 coord.: 0.50000 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000277 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010984 gamma= 0.007952 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002637 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005091 gamma= 0.008194 meV omega= 104.5753 meV + lambda( tot )= 0.021981 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 134 coord.: 0.50000 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 135 coord.: 0.50000 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 136 coord.: 0.50000 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002778 gamma= 0.000558 meV omega= 36.9315 meV + lambda( 2 )= 0.007632 gamma= 0.002018 meV omega= 42.3891 meV + lambda( 3 )= 0.025104 gamma= 0.018376 meV omega= 70.5247 meV + lambda( 4 )= 0.014042 gamma= 0.017276 meV omega= 91.4339 meV + lambda( 5 )= 0.018358 gamma= 0.023372 meV omega= 93.0071 meV + lambda( 6 )= 0.007965 gamma= 0.012979 meV omega= 105.2273 meV + lambda( tot )= 0.075878 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 137 coord.: 0.50000 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 138 coord.: 0.50000 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 139 coord.: 0.50000 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.002777 gamma= 0.000557 meV omega= 36.9315 meV + lambda( 2 )= 0.007635 gamma= 0.002019 meV omega= 42.3891 meV + lambda( 3 )= 0.025107 gamma= 0.018378 meV omega= 70.5247 meV + lambda( 4 )= 0.014043 gamma= 0.017278 meV omega= 91.4339 meV + lambda( 5 )= 0.018357 gamma= 0.023369 meV omega= 93.0071 meV + lambda( 6 )= 0.007960 gamma= 0.012972 meV omega= 105.2273 meV + lambda( tot )= 0.075879 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 140 coord.: 0.50000 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 141 coord.: 0.50000 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 142 coord.: 0.50000 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000278 gamma= 0.000077 meV omega= 43.4093 meV + lambda( 2 )= 0.002194 gamma= 0.000758 meV omega= 48.4534 meV + lambda( 3 )= 0.010981 gamma= 0.007950 meV omega= 70.1380 meV + lambda( 4 )= 0.000798 gamma= 0.000966 meV omega= 90.7191 meV + lambda( 5 )= 0.002636 gamma= 0.003301 meV omega= 92.2332 meV + lambda( 6 )= 0.005093 gamma= 0.008197 meV omega= 104.5753 meV + lambda( tot )= 0.021979 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 143 coord.: 0.50000 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061057 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 144 coord.: 0.50000 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 145 coord.: 0.66667 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 146 coord.: 0.66667 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 147 coord.: 0.66667 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 148 coord.: 0.66667 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 149 coord.: 0.66667 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 150 coord.: 0.66667 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 151 coord.: 0.66667 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019504 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008241 gamma= 0.002263 meV omega= 43.2002 meV + lambda( 3 )= 0.026140 gamma= 0.017296 meV omega= 67.0515 meV + lambda( 4 )= 0.028451 gamma= 0.035595 meV omega= 92.1999 meV + lambda( 5 )= 0.016774 gamma= 0.021513 meV omega= 93.3506 meV + lambda( 6 )= 0.017447 gamma= 0.028310 meV omega= 105.0009 meV + lambda( tot )= 0.116557 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 152 coord.: 0.66667 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 153 coord.: 0.66667 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 154 coord.: 0.66667 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 155 coord.: 0.66667 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000036 meV omega= 41.8048 meV + lambda( 2 )= 0.001252 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011213 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003652 gamma= 0.004587 meV omega= 92.3809 meV + lambda( 6 )= 0.004440 gamma= 0.007072 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 156 coord.: 0.66667 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 157 coord.: 0.66667 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 158 coord.: 0.66667 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 159 coord.: 0.66667 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 160 coord.: 0.66667 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 161 coord.: 0.66667 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 162 coord.: 0.66667 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 163 coord.: 0.66667 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.000142 gamma= -0.000037 meV omega= 41.8048 meV + lambda( 2 )= 0.001253 gamma= 0.000439 meV omega= 48.8020 meV + lambda( 3 )= 0.011214 gamma= 0.008206 meV omega= 70.5157 meV + lambda( 4 )= 0.000871 gamma= 0.001072 meV omega= 91.4696 meV + lambda( 5 )= 0.003653 gamma= 0.004588 meV omega= 92.3809 meV + lambda( 6 )= 0.004438 gamma= 0.007068 meV omega= 104.0274 meV + lambda( tot )= 0.021287 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 164 coord.: 0.66667 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 165 coord.: 0.66667 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 166 coord.: 0.66667 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 167 coord.: 0.66667 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.019503 gamma= 0.003292 meV omega= 33.8649 meV + lambda( 2 )= 0.008250 gamma= 0.002266 meV omega= 43.2002 meV + lambda( 3 )= 0.026130 gamma= 0.017289 meV omega= 67.0515 meV + lambda( 4 )= 0.028450 gamma= 0.035593 meV omega= 92.1999 meV + lambda( 5 )= 0.016769 gamma= 0.021507 meV omega= 93.3506 meV + lambda( 6 )= 0.017446 gamma= 0.028308 meV omega= 105.0009 meV + lambda( tot )= 0.116549 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 168 coord.: 0.66667 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 169 coord.: 0.66667 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 2 )= 0.000852 gamma= 0.000203 meV omega= 40.2848 meV + lambda( 3 )= 0.014537 gamma= 0.008317 meV omega= 62.3474 meV + lambda( 4 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 5 )= 0.004624 gamma= 0.005806 meV omega= 92.3649 meV + lambda( 6 )= 0.017198 gamma= 0.029405 meV omega= 107.7867 meV + lambda( tot )= 0.042686 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 170 coord.: 0.66667 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 171 coord.: 0.66667 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000768 gamma= 0.000197 meV omega= 41.7009 meV + lambda( 2 )= 0.001384 gamma= 0.000663 meV omega= 57.0531 meV + lambda( 3 )= 0.013588 gamma= 0.008618 meV omega= 65.6467 meV + lambda( 4 )= 0.004548 gamma= 0.005489 meV omega= 90.5578 meV + lambda( 5 )= 0.000815 gamma= 0.001006 meV omega= 91.5830 meV + lambda( 6 )= 0.006970 gamma= 0.010979 meV omega= 103.4577 meV + lambda( tot )= 0.028073 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 172 coord.: 0.66667 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 173 coord.: 0.66667 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 2 )= 0.008338 gamma= 0.001023 meV omega= 28.8761 meV + lambda( 3 )= 0.067495 gamma= 0.038043 meV omega= 61.8858 meV + lambda( 4 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 5 )= 0.039207 gamma= 0.049773 meV omega= 92.8762 meV + lambda( 6 )= 0.053434 gamma= 0.091180 meV omega= 107.6783 meV + lambda( tot )= 0.216018 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 174 coord.: 0.66667 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 175 coord.: 0.66667 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001935 gamma= -0.000299 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023991 gamma= 0.030819 meV omega= 93.4283 meV + lambda( 5 )= 0.025495 gamma= 0.034196 meV omega= 95.4660 meV + lambda( 6 )= 0.026536 gamma= 0.043288 meV omega= 105.2814 meV + lambda( tot )= 0.120950 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 176 coord.: 0.66667 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 177 coord.: 0.66667 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000606 gamma= 0.000167 meV omega= 43.3151 meV + lambda( 2 )= 0.004350 gamma= 0.001872 meV omega= 54.0721 meV + lambda( 3 )= 0.010071 gamma= 0.006729 meV omega= 67.3790 meV + lambda( 4 )= 0.005094 gamma= 0.006196 meV omega= 90.9060 meV + lambda( 5 )= 0.004136 gamma= 0.005116 meV omega= 91.6851 meV + lambda( 6 )= 0.005195 gamma= 0.008094 meV omega= 102.8843 meV + lambda( tot )= 0.029452 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 178 coord.: 0.66667 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061057 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 179 coord.: 0.66667 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001931 gamma= -0.000298 meV omega= 32.3971 meV + lambda( 2 )= 0.009663 gamma= 0.001511 meV omega= 32.6007 meV + lambda( 3 )= 0.037200 gamma= 0.017190 meV omega= 56.0345 meV + lambda( 4 )= 0.023989 gamma= 0.030817 meV omega= 93.4283 meV + lambda( 5 )= 0.025494 gamma= 0.034195 meV omega= 95.4660 meV + lambda( 6 )= 0.026539 gamma= 0.043292 meV omega= 105.2814 meV + lambda( tot )= 0.120955 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 180 coord.: 0.66667 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112626 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 181 coord.: 0.83333 0.00000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048001 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030181 gamma= -0.001370 meV omega= 17.5651 meV + lambda( 3 )= 0.037733 gamma= 0.006060 meV omega= 33.0343 meV + lambda( 4 )= 0.036003 gamma= 0.047010 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049576 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081621 meV omega= 100.8907 meV + lambda( tot )= 0.087827 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 182 coord.: 0.83333 0.00000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112627 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 183 coord.: 0.83333 0.00000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006685 gamma= 0.001807 meV omega= 42.8555 meV + lambda( 3 )= 0.029675 gamma= 0.019073 meV omega= 66.0846 meV + lambda( 4 )= 0.022340 gamma= 0.027835 meV omega= 92.0110 meV + lambda( 5 )= 0.012989 gamma= 0.016776 meV omega= 93.6776 meV + lambda( 6 )= 0.014070 gamma= 0.023037 meV omega= 105.4775 meV + lambda( tot )= 0.092507 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 184 coord.: 0.83333 0.00000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001422 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011949 gamma= 0.003176 meV omega= 42.4959 meV + lambda( 3 )= 0.023876 gamma= 0.017700 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016178 meV omega= 91.2374 meV + lambda( 5 )= 0.017593 gamma= 0.022301 meV omega= 92.8079 meV + lambda( 6 )= 0.009499 gamma= 0.015436 meV omega= 105.0823 meV + lambda( tot )= 0.077543 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 185 coord.: 0.83333 0.00000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 186 coord.: 0.83333 0.00000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018139 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017422 gamma= -0.001341 meV omega= 22.8692 meV + lambda( 3 )= 0.018752 gamma= 0.003227 meV omega= 34.1944 meV + lambda( 4 )= 0.044449 gamma= 0.058578 meV omega= 94.6292 meV + lambda( 5 )= 0.046848 gamma= 0.062307 meV omega= 95.0633 meV + lambda( 6 )= 0.082430 gamma= 0.125648 meV omega= 101.7711 meV + lambda( tot )= 0.193195 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 187 coord.: 0.83333 0.16667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053618 gamma= 0.004459 meV omega= 23.7706 meV + lambda( 2 )= 0.000431 gamma= 0.000066 meV omega= 32.3607 meV + lambda( 3 )= 0.000772 gamma= 0.000266 meV omega= 48.3490 meV + lambda( 4 )= 0.031641 gamma= 0.041193 meV omega= 94.0538 meV + lambda( 5 )= 0.029447 gamma= 0.039653 meV omega= 95.6544 meV + lambda( 6 )= 0.026926 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142836 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 188 coord.: 0.83333 0.16667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003348 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008369 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028471 gamma= 0.012633 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029595 meV omega= 93.2786 meV + lambda( 5 )= 0.026060 gamma= 0.034257 meV omega= 94.5086 meV + lambda( 6 )= 0.031479 gamma= 0.052251 meV omega= 106.2000 meV + lambda( tot )= 0.120838 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 189 coord.: 0.83333 0.16667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017970 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017028 gamma= 0.021409 meV omega= 92.4292 meV + lambda( 5 )= 0.007064 gamma= 0.009117 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061057 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 190 coord.: 0.83333 0.16667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007770 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 191 coord.: 0.83333 0.16667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 192 coord.: 0.83333 0.16667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004355 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003305 gamma= 0.000547 meV omega= 33.5472 meV + lambda( 3 )= 0.030143 gamma= 0.013437 meV omega= 55.0357 meV + lambda( 4 )= 0.023171 gamma= 0.029670 meV omega= 93.2760 meV + lambda( 5 )= 0.025554 gamma= 0.033646 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050951 meV omega= 106.2388 meV + lambda( tot )= 0.117202 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 193 coord.: 0.83333 0.33333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007297 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003522 gamma= 0.000940 meV omega= 42.5756 meV + lambda( 3 )= 0.030622 gamma= 0.019986 meV omega= 66.5934 meV + lambda( 4 )= 0.023692 gamma= 0.029415 meV omega= 91.8482 meV + lambda( 5 )= 0.014727 gamma= 0.018992 meV omega= 93.6086 meV + lambda( 6 )= 0.013222 gamma= 0.021584 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 194 coord.: 0.83333 0.33333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018111 gamma= 0.010793 meV omega= 63.6331 meV + lambda( 4 )= 0.013911 gamma= 0.017342 meV omega= 92.0367 meV + lambda( 5 )= 0.012924 gamma= 0.016729 meV omega= 93.7824 meV + lambda( 6 )= 0.010007 gamma= 0.016083 meV omega= 104.4993 meV + lambda( tot )= 0.063162 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 195 coord.: 0.83333 0.33333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001993 gamma= 0.000688 meV omega= 48.4212 meV + lambda( 3 )= 0.011248 gamma= 0.008148 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005079 gamma= 0.008181 meV omega= 104.6192 meV + lambda( tot )= 0.021920 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 196 coord.: 0.83333 0.33333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 197 coord.: 0.83333 0.33333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 198 coord.: 0.83333 0.33333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001292 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006631 gamma= 0.001725 meV omega= 42.0490 meV + lambda( 3 )= 0.027323 gamma= 0.020375 meV omega= 71.1823 meV + lambda( 4 )= 0.016600 gamma= 0.020577 meV omega= 91.7744 meV + lambda( 5 )= 0.020361 gamma= 0.025963 meV omega= 93.0805 meV + lambda( 6 )= 0.005048 gamma= 0.008169 meV omega= 104.8553 meV + lambda( tot )= 0.074672 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 199 coord.: 0.83333 0.50000 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.001291 gamma= -0.000247 meV omega= 36.0771 meV + lambda( 2 )= 0.006632 gamma= 0.001726 meV omega= 42.0490 meV + lambda( 3 )= 0.027325 gamma= 0.020376 meV omega= 71.1823 meV + lambda( 4 )= 0.016601 gamma= 0.020578 meV omega= 91.7744 meV + lambda( 5 )= 0.020359 gamma= 0.025960 meV omega= 93.0805 meV + lambda( 6 )= 0.005044 gamma= 0.008162 meV omega= 104.8553 meV + lambda( tot )= 0.074671 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 200 coord.: 0.83333 0.50000 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000469 gamma= 0.000128 meV omega= 43.0082 meV + lambda( 2 )= 0.003432 gamma= 0.001424 meV omega= 53.1026 meV + lambda( 3 )= 0.010325 gamma= 0.006875 meV omega= 67.2653 meV + lambda( 4 )= 0.006150 gamma= 0.007542 meV omega= 91.2810 meV + lambda( 5 )= 0.003760 gamma= 0.004678 meV omega= 91.9417 meV + lambda( 6 )= 0.004967 gamma= 0.007760 meV omega= 103.0314 meV + lambda( tot )= 0.029103 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 201 coord.: 0.83333 0.50000 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000073 gamma= 0.000024 meV omega= 47.4567 meV + lambda( 2 )= 0.000283 gamma= 0.000109 meV omega= 51.1442 meV + lambda( 3 )= 0.003733 gamma= 0.002716 meV omega= 70.3113 meV + lambda( 4 )= 0.000392 gamma= 0.000469 meV omega= 90.0928 meV + lambda( 5 )= 0.001119 gamma= 0.001387 meV omega= 91.7695 meV + lambda( 6 )= 0.000990 gamma= 0.001536 meV omega= 102.7062 meV + lambda( tot )= 0.006589 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 202 coord.: 0.83333 0.50000 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000283 gamma= 0.000079 meV omega= 43.6173 meV + lambda( 2 )= 0.001992 gamma= 0.000687 meV omega= 48.4212 meV + lambda( 3 )= 0.011246 gamma= 0.008147 meV omega= 70.1580 meV + lambda( 4 )= 0.000833 gamma= 0.001007 meV omega= 90.6147 meV + lambda( 5 )= 0.002484 gamma= 0.003107 meV omega= 92.1896 meV + lambda( 6 )= 0.005081 gamma= 0.008184 meV omega= 104.6192 meV + lambda( tot )= 0.021919 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 203 coord.: 0.83333 0.50000 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 204 coord.: 0.83333 0.50000 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.007299 gamma= 0.001301 meV omega= 34.8074 meV + lambda( 2 )= 0.003512 gamma= 0.000937 meV omega= 42.5756 meV + lambda( 3 )= 0.030632 gamma= 0.019992 meV omega= 66.5934 meV + lambda( 4 )= 0.023691 gamma= 0.029414 meV omega= 91.8482 meV + lambda( 5 )= 0.014731 gamma= 0.018997 meV omega= 93.6086 meV + lambda( 6 )= 0.013219 gamma= 0.021578 meV omega= 105.3174 meV + lambda( tot )= 0.093083 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 205 coord.: 0.83333 0.66667 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.004352 gamma= 0.000699 meV omega= 33.0338 meV + lambda( 2 )= 0.003307 gamma= 0.000548 meV omega= 33.5472 meV + lambda( 3 )= 0.030140 gamma= 0.013436 meV omega= 55.0357 meV + lambda( 4 )= 0.023172 gamma= 0.029671 meV omega= 93.2760 meV + lambda( 5 )= 0.025553 gamma= 0.033645 meV omega= 94.5851 meV + lambda( 6 )= 0.030673 gamma= 0.050949 meV omega= 106.2388 meV + lambda( tot )= 0.117197 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 206 coord.: 0.83333 0.66667 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003047 gamma= 0.000713 meV omega= 39.8872 meV + lambda( 2 )= 0.005161 gamma= 0.001691 meV omega= 47.1857 meV + lambda( 3 )= 0.018110 gamma= 0.010792 meV omega= 63.6331 meV + lambda( 4 )= 0.013910 gamma= 0.017341 meV omega= 92.0367 meV + lambda( 5 )= 0.012923 gamma= 0.016727 meV omega= 93.7824 meV + lambda( 6 )= 0.010008 gamma= 0.016084 meV omega= 104.4993 meV + lambda( tot )= 0.063158 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 207 coord.: 0.83333 0.66667 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000441 gamma= 0.000123 meV omega= 43.6205 meV + lambda( 2 )= 0.003608 gamma= 0.001508 meV omega= 53.2983 meV + lambda( 3 )= 0.010138 gamma= 0.006768 meV omega= 67.3512 meV + lambda( 4 )= 0.005419 gamma= 0.006616 meV omega= 91.0788 meV + lambda( 5 )= 0.004966 gamma= 0.006121 meV omega= 91.5193 meV + lambda( 6 )= 0.004960 gamma= 0.007771 meV omega= 103.1717 meV + lambda( tot )= 0.029533 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 208 coord.: 0.83333 0.66667 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003396 gamma= 0.000770 meV omega= 39.2443 meV + lambda( 2 )= 0.004973 gamma= 0.001662 meV omega= 47.6558 meV + lambda( 3 )= 0.017971 gamma= 0.010602 meV omega= 63.3143 meV + lambda( 4 )= 0.017029 gamma= 0.021411 meV omega= 92.4292 meV + lambda( 5 )= 0.007066 gamma= 0.009120 meV omega= 93.6450 meV + lambda( 6 )= 0.010625 gamma= 0.017076 meV omega= 104.4999 meV + lambda( tot )= 0.061060 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 209 coord.: 0.83333 0.66667 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 210 coord.: 0.83333 0.66667 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.053632 gamma= 0.004460 meV omega= 23.7706 meV + lambda( 2 )= 0.000422 gamma= 0.000065 meV omega= 32.3607 meV + lambda( 3 )= 0.000771 gamma= 0.000265 meV omega= 48.3490 meV + lambda( 4 )= 0.031640 gamma= 0.041192 meV omega= 94.0538 meV + lambda( 5 )= 0.029445 gamma= 0.039651 meV omega= 95.6544 meV + lambda( 6 )= 0.026927 gamma= 0.043203 meV omega= 104.4133 meV + lambda( tot )= 0.142837 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 211 coord.: 0.83333 0.83333 0.00000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.018143 gamma= 0.001195 meV omega= 21.1580 meV + lambda( 2 )= -0.017439 gamma= -0.001342 meV omega= 22.8692 meV + lambda( 3 )= 0.018761 gamma= 0.003228 meV omega= 34.1944 meV + lambda( 4 )= 0.044450 gamma= 0.058579 meV omega= 94.6292 meV + lambda( 5 )= 0.046851 gamma= 0.062311 meV omega= 95.0633 meV + lambda( 6 )= 0.082428 gamma= 0.125646 meV omega= 101.7711 meV + lambda( tot )= 0.193193 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 212 coord.: 0.83333 0.83333 0.16667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.003349 gamma= 0.000530 meV omega= 32.7964 meV + lambda( 2 )= 0.008368 gamma= 0.001450 meV omega= 34.3108 meV + lambda( 3 )= 0.028473 gamma= 0.012634 meV omega= 54.9087 meV + lambda( 4 )= 0.023111 gamma= 0.029594 meV omega= 93.2786 meV + lambda( 5 )= 0.026061 gamma= 0.034258 meV omega= 94.5086 meV + lambda( 6 )= 0.031480 gamma= 0.052252 meV omega= 106.2000 meV + lambda( tot )= 0.120841 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 213 coord.: 0.83333 0.83333 0.33333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.001424 gamma= 0.000292 meV omega= 37.3447 meV + lambda( 2 )= 0.011943 gamma= 0.003174 meV omega= 42.4959 meV + lambda( 3 )= 0.023874 gamma= 0.017699 meV omega= 70.9744 meV + lambda( 4 )= 0.013205 gamma= 0.016177 meV omega= 91.2374 meV + lambda( 5 )= 0.017595 gamma= 0.022304 meV omega= 92.8079 meV + lambda( 6 )= 0.009500 gamma= 0.015438 meV omega= 105.0823 meV + lambda( tot )= 0.077541 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 214 coord.: 0.83333 0.83333 0.50000 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.006748 gamma= 0.001170 meV omega= 34.3300 meV + lambda( 2 )= 0.006674 gamma= 0.001804 meV omega= 42.8555 meV + lambda( 3 )= 0.029686 gamma= 0.019080 meV omega= 66.0846 meV + lambda( 4 )= 0.022339 gamma= 0.027833 meV omega= 92.0110 meV + lambda( 5 )= 0.012992 gamma= 0.016779 meV omega= 93.6776 meV + lambda( 6 )= 0.014067 gamma= 0.023033 meV omega= 105.4775 meV + lambda( tot )= 0.092505 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 215 coord.: 0.83333 0.83333 0.66667 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= 0.000719 gamma= 0.000062 meV omega= 24.1980 meV + lambda( 2 )= 0.012982 gamma= 0.002058 meV omega= 32.8195 meV + lambda( 3 )= 0.025746 gamma= 0.008983 meV omega= 48.6902 meV + lambda( 4 )= 0.028046 gamma= 0.036290 meV omega= 93.7668 meV + lambda( 5 )= 0.022330 gamma= 0.030304 meV omega= 96.0271 meV + lambda( 6 )= 0.022804 gamma= 0.036250 meV omega= 103.9283 meV + lambda( tot )= 0.112627 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + + ismear = 1 iq = 216 coord.: 0.83333 0.83333 0.83333 wt: 0.00463 + ------------------------------------------------------------------- + lambda( 1 )= -0.048011 gamma= -0.001843 meV omega= 16.1523 meV + lambda( 2 )= -0.030185 gamma= -0.001371 meV omega= 17.5651 meV + lambda( 3 )= 0.037737 gamma= 0.006061 meV omega= 33.0343 meV + lambda( 4 )= 0.036004 gamma= 0.047011 meV omega= 94.1918 meV + lambda( 5 )= 0.037788 gamma= 0.049577 meV omega= 94.4170 meV + lambda( 6 )= 0.054485 gamma= 0.081620 meV omega= 100.8907 meV + lambda( tot )= 0.087818 + ------------------------------------------------------------------- + + + Number of (k,k+q) pairs on the Fermi surface: 216 out of 216 + + WARNING: only the eigenstates within the Fermi window are meaningful + + ik = 1 coord.: 0.0000000 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.7777 eV Re[Sigma]= -224.143947 meV Im[Sigma]= 57.147488 meV Z= 0.981076 lam= 0.019289 + E( 2 )= -0.3992 eV Re[Sigma]= 234.444094 meV Im[Sigma]= 146.202923 meV Z= 0.998797 lam= 0.001204 + E( 3 )= -0.3992 eV Re[Sigma]= 234.160693 meV Im[Sigma]= 145.328447 meV Z= 0.998447 lam= 0.001555 + E( 4 )= -0.3992 eV Re[Sigma]= 234.988504 meV Im[Sigma]= 147.882935 meV Z= 0.999469 lam= 0.000531 + ------------------------------------------------------------------- + + + ik = 2 coord.: 0.0000000 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995387 meV Im[Sigma]= 87.929007 meV Z= 0.995273 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.013406 meV Im[Sigma]= 392.552871 meV Z= 1.122729 lam= -0.109313 + E( 3 )= -0.6014 eV Re[Sigma]= 229.440608 meV Im[Sigma]= 180.678233 meV Z= 1.013876 lam= -0.013686 + E( 4 )= -0.6014 eV Re[Sigma]= 229.588532 meV Im[Sigma]= 181.334581 meV Z= 1.014165 lam= -0.013967 + ------------------------------------------------------------------- + + + ik = 3 coord.: 0.0000000 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.664158 meV Im[Sigma]= 180.568483 meV Z= 1.019693 lam= -0.019313 + E( 2 )= -6.6106 eV Re[Sigma]= -2.724642 meV Im[Sigma]= 146.307359 meV Z= 0.994023 lam= 0.006013 + E( 3 )= -1.2665 eV Re[Sigma]= 189.131153 meV Im[Sigma]= 291.286814 meV Z= 1.068391 lam= -0.064013 + E( 4 )= -1.2665 eV Re[Sigma]= 189.505380 meV Im[Sigma]= 295.191776 meV Z= 1.070043 lam= -0.065458 + ------------------------------------------------------------------- + + + ik = 4 coord.: 0.0000000 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.4659 eV Re[Sigma]= -158.589494 meV Im[Sigma]= 282.995103 meV Z= 1.080696 lam= -0.074671 + E( 2 )= -9.2155 eV Re[Sigma]= 6.729089 meV Im[Sigma]= 63.706793 meV Z= 0.951883 lam= 0.050549 + E( 3 )= -1.7294 eV Re[Sigma]= 141.436849 meV Im[Sigma]= 333.142809 meV Z= 1.104403 lam= -0.094533 + E( 4 )= -1.7294 eV Re[Sigma]= 140.821725 meV Im[Sigma]= 331.271628 meV Z= 1.103371 lam= -0.093686 + ------------------------------------------------------------------- + + + ik = 5 coord.: 0.0000000 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.665592 meV Im[Sigma]= 180.564021 meV Z= 1.019691 lam= -0.019310 + E( 2 )= -6.6106 eV Re[Sigma]= -2.723598 meV Im[Sigma]= 146.303257 meV Z= 0.994022 lam= 0.006014 + E( 3 )= -1.2665 eV Re[Sigma]= 189.386430 meV Im[Sigma]= 293.965035 meV Z= 1.069524 lam= -0.065004 + E( 4 )= -1.2665 eV Re[Sigma]= 189.248533 meV Im[Sigma]= 292.524710 meV Z= 1.068914 lam= -0.064471 + ------------------------------------------------------------------- + + + ik = 6 coord.: 0.0000000 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995532 meV Im[Sigma]= 87.928455 meV Z= 0.995272 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.014567 meV Im[Sigma]= 392.541787 meV Z= 1.122724 lam= -0.109309 + E( 3 )= -0.6014 eV Re[Sigma]= 229.293513 meV Im[Sigma]= 180.023285 meV Z= 1.013588 lam= -0.013406 + E( 4 )= -0.6014 eV Re[Sigma]= 229.738590 meV Im[Sigma]= 181.998816 meV Z= 1.014457 lam= -0.014251 + ------------------------------------------------------------------- + + + ik = 7 coord.: 0.0000000 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -222.795705 meV Im[Sigma]= 87.815340 meV Z= 0.995607 lam= 0.004412 + E( 2 )= -2.2204 eV Re[Sigma]= 99.719637 meV Im[Sigma]= 391.350050 meV Z= 1.121641 lam= -0.108449 + E( 3 )= -0.6014 eV Re[Sigma]= 229.272502 meV Im[Sigma]= 183.982487 meV Z= 1.015654 lam= -0.015413 + E( 4 )= -0.6014 eV Re[Sigma]= 229.272495 meV Im[Sigma]= 183.982478 meV Z= 1.015654 lam= -0.015413 + ------------------------------------------------------------------- + + + ik = 8 coord.: 0.0000000 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339318 meV Im[Sigma]= 97.846691 meV Z= 0.995803 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.771620 meV Im[Sigma]= 380.346864 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.640800 meV Im[Sigma]= 289.196162 meV Z= 1.063192 lam= -0.059436 + E( 4 )= -1.1893 eV Re[Sigma]= 203.610834 meV Im[Sigma]= 288.764844 meV Z= 1.063082 lam= -0.059339 + ------------------------------------------------------------------- + + + ik = 9 coord.: 0.0000000 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759081 meV Im[Sigma]= 178.950783 meV Z= 1.026313 lam= -0.025638 + E( 2 )= -5.0893 eV Re[Sigma]= -20.997056 meV Im[Sigma]= 196.991459 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.359938 meV Im[Sigma]= 356.031898 meV Z= 1.113999 lam= -0.102333 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676413 meV Im[Sigma]= 348.112862 meV Z= 1.109261 lam= -0.098499 + ------------------------------------------------------------------- + + + ik = 10 coord.: 0.0000000 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.424957 meV Im[Sigma]= 299.488478 meV Z= 1.079309 lam= -0.073481 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264872 meV Im[Sigma]= 148.073937 meV Z= 1.003430 lam= -0.003419 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139197 meV Im[Sigma]= 293.348039 meV Z= 1.061021 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.513255 meV Im[Sigma]= 333.288671 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 11 coord.: 0.0000000 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.073771 meV Im[Sigma]= 268.832739 meV Z= 1.066517 lam= -0.062368 + E( 2 )= -7.5294 eV Re[Sigma]= -12.455902 meV Im[Sigma]= 206.039020 meV Z= 1.049752 lam= -0.047394 + E( 3 )= -3.4617 eV Re[Sigma]= 23.568164 meV Im[Sigma]= 242.558690 meV Z= 1.036926 lam= -0.035611 + E( 4 )= -1.4850 eV Re[Sigma]= 166.751667 meV Im[Sigma]= 318.688619 meV Z= 1.089101 lam= -0.081811 + ------------------------------------------------------------------- + + + ik = 12 coord.: 0.0000000 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.952261 meV Im[Sigma]= 147.989175 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.982523 meV Im[Sigma]= 242.987354 meV Z= 1.019647 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297425 meV Im[Sigma]= 350.703055 meV Z= 1.103681 lam= -0.093941 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007557 meV Im[Sigma]= 185.539999 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 13 coord.: 0.0000000 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -195.560701 meV Im[Sigma]= 177.008932 meV Z= 1.018974 lam= -0.018620 + E( 2 )= -6.6106 eV Re[Sigma]= -3.750299 meV Im[Sigma]= 141.610786 meV Z= 0.993139 lam= 0.006908 + E( 3 )= -1.2665 eV Re[Sigma]= 189.380358 meV Im[Sigma]= 294.934277 meV Z= 1.069441 lam= -0.064932 + E( 4 )= -1.2665 eV Re[Sigma]= 189.380355 meV Im[Sigma]= 294.934273 meV Z= 1.069441 lam= -0.064932 + ------------------------------------------------------------------- + + + ik = 14 coord.: 0.0000000 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047894 meV Im[Sigma]= 175.367696 meV Z= 1.024656 lam= -0.024063 + E( 2 )= -5.0893 eV Re[Sigma]= -22.701334 meV Im[Sigma]= 195.270186 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.868896 meV Im[Sigma]= 360.047278 meV Z= 1.116202 lam= -0.104105 + E( 4 )= -1.7453 eV Re[Sigma]= 147.323252 meV Im[Sigma]= 350.521887 meV Z= 1.110208 lam= -0.099268 + ------------------------------------------------------------------- + + + ik = 15 coord.: 0.0000000 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021130 meV Im[Sigma]= 231.204209 meV Z= 1.023297 lam= -0.022767 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458564 meV Im[Sigma]= 176.201114 meV Z= 1.011245 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 38.545771 meV Im[Sigma]= 275.837625 meV Z= 1.056264 lam= -0.053267 + E( 4 )= -3.0665 eV Re[Sigma]= 37.169357 meV Im[Sigma]= 275.488138 meV Z= 1.056111 lam= -0.053130 + ------------------------------------------------------------------- + + + ik = 16 coord.: 0.0000000 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.799093 meV Im[Sigma]= 271.299042 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.849578 meV Im[Sigma]= 192.530077 meV Z= 1.037385 lam= -0.036038 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838556 meV Im[Sigma]= 178.853012 meV Z= 1.019823 lam= -0.019438 + E( 4 )= -3.4814 eV Re[Sigma]= 26.578551 meV Im[Sigma]= 225.184096 meV Z= 1.033329 lam= -0.032254 + ------------------------------------------------------------------- + + + ik = 17 coord.: 0.0000000 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047601 meV Im[Sigma]= 240.238446 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976224 meV Im[Sigma]= 215.028843 meV Z= 1.052400 lam= -0.049791 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445096 meV Im[Sigma]= 126.239155 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260198 meV Im[Sigma]= 314.819563 meV Z= 1.073811 lam= -0.068737 + ------------------------------------------------------------------- + + + ik = 18 coord.: 0.0000000 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.877580 meV Im[Sigma]= 263.994910 meV Z= 1.064099 lam= -0.060238 + E( 2 )= -7.5294 eV Re[Sigma]= -10.789347 meV Im[Sigma]= 199.125046 meV Z= 1.047637 lam= -0.045471 + E( 3 )= -3.4617 eV Re[Sigma]= 25.269179 meV Im[Sigma]= 246.342570 meV Z= 1.037337 lam= -0.035994 + E( 4 )= -1.4850 eV Re[Sigma]= 167.275043 meV Im[Sigma]= 322.677845 meV Z= 1.090636 lam= -0.083104 + ------------------------------------------------------------------- + + + ik = 19 coord.: 0.0000000 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.4659 eV Re[Sigma]= -157.153651 meV Im[Sigma]= 271.553936 meV Z= 1.074257 lam= -0.069124 + E( 2 )= -9.2155 eV Re[Sigma]= 9.577324 meV Im[Sigma]= 61.415018 meV Z= 0.952624 lam= 0.049732 + E( 3 )= -1.7294 eV Re[Sigma]= 140.978927 meV Im[Sigma]= 331.151858 meV Z= 1.103788 lam= -0.094029 + E( 4 )= -1.7294 eV Re[Sigma]= 140.978931 meV Im[Sigma]= 331.151846 meV Z= 1.103788 lam= -0.094029 + ------------------------------------------------------------------- + + + ik = 20 coord.: 0.0000000 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.929807 meV Im[Sigma]= 289.845693 meV Z= 1.074754 lam= -0.069554 + E( 2 )= -8.4181 eV Re[Sigma]= -24.131986 meV Im[Sigma]= 141.910652 meV Z= 1.001587 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.421996 meV Im[Sigma]= 292.832602 meV Z= 1.060071 lam= -0.056667 + E( 4 )= -2.2693 eV Re[Sigma]= 91.267762 meV Im[Sigma]= 336.778489 meV Z= 1.099797 lam= -0.090742 + ------------------------------------------------------------------- + + + ik = 21 coord.: 0.0000000 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899207 meV Im[Sigma]= 267.550192 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457432 meV Im[Sigma]= 188.748657 meV Z= 1.036062 lam= -0.034807 + E( 3 )= -4.6413 eV Re[Sigma]= 16.532376 meV Im[Sigma]= 177.586875 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.736198 meV Im[Sigma]= 225.008070 meV Z= 1.032040 lam= -0.031045 + ------------------------------------------------------------------- + + + ik = 22 coord.: 0.0000000 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.1466 eV Re[Sigma]= -66.998837 meV Im[Sigma]= 238.934397 meV Z= 1.048294 lam= -0.046069 + E( 2 )= -7.9488 eV Re[Sigma]= -29.285926 meV Im[Sigma]= 175.808003 meV Z= 1.030885 lam= -0.029960 + E( 3 )= -4.1536 eV Re[Sigma]= 21.577757 meV Im[Sigma]= 173.692855 meV Z= 1.009739 lam= -0.009645 + E( 4 )= -4.1536 eV Re[Sigma]= 22.659857 meV Im[Sigma]= 175.166459 meV Z= 1.009859 lam= -0.009763 + ------------------------------------------------------------------- + + + ik = 23 coord.: 0.0000000 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899909 meV Im[Sigma]= 267.550351 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457304 meV Im[Sigma]= 188.746824 meV Z= 1.036061 lam= -0.034806 + E( 3 )= -4.6413 eV Re[Sigma]= 16.531791 meV Im[Sigma]= 177.586252 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.734108 meV Im[Sigma]= 225.005309 meV Z= 1.032038 lam= -0.031043 + ------------------------------------------------------------------- + + + ik = 24 coord.: 0.0000000 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.932485 meV Im[Sigma]= 289.844004 meV Z= 1.074752 lam= -0.069553 + E( 2 )= -8.4181 eV Re[Sigma]= -24.130882 meV Im[Sigma]= 141.909762 meV Z= 1.001588 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.419500 meV Im[Sigma]= 292.832498 meV Z= 1.060072 lam= -0.056668 + E( 4 )= -2.2693 eV Re[Sigma]= 91.265955 meV Im[Sigma]= 336.780373 meV Z= 1.099799 lam= -0.090743 + ------------------------------------------------------------------- + + + ik = 25 coord.: 0.0000000 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -195.561720 meV Im[Sigma]= 177.004913 meV Z= 1.018971 lam= -0.018618 + E( 2 )= -6.6106 eV Re[Sigma]= -3.748499 meV Im[Sigma]= 141.607448 meV Z= 0.993139 lam= 0.006909 + E( 3 )= -1.2665 eV Re[Sigma]= 189.378879 meV Im[Sigma]= 294.939884 meV Z= 1.069443 lam= -0.064934 + E( 4 )= -1.2665 eV Re[Sigma]= 189.378874 meV Im[Sigma]= 294.939879 meV Z= 1.069443 lam= -0.064934 + ------------------------------------------------------------------- + + + ik = 26 coord.: 0.0000000 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.879837 meV Im[Sigma]= 263.993015 meV Z= 1.064098 lam= -0.060237 + E( 2 )= -7.5294 eV Re[Sigma]= -10.788172 meV Im[Sigma]= 199.121575 meV Z= 1.047636 lam= -0.045470 + E( 3 )= -3.4617 eV Re[Sigma]= 25.268815 meV Im[Sigma]= 246.341112 meV Z= 1.037336 lam= -0.035992 + E( 4 )= -1.4850 eV Re[Sigma]= 167.274310 meV Im[Sigma]= 322.679575 meV Z= 1.090637 lam= -0.083105 + ------------------------------------------------------------------- + + + ik = 27 coord.: 0.0000000 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047217 meV Im[Sigma]= 240.239643 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976660 meV Im[Sigma]= 215.030948 meV Z= 1.052401 lam= -0.049792 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445027 meV Im[Sigma]= 126.239197 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260727 meV Im[Sigma]= 314.820694 meV Z= 1.073811 lam= -0.068738 + ------------------------------------------------------------------- + + + ik = 28 coord.: 0.0000000 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.800357 meV Im[Sigma]= 271.299870 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.848494 meV Im[Sigma]= 192.531514 meV Z= 1.037386 lam= -0.036039 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838418 meV Im[Sigma]= 178.848570 meV Z= 1.019821 lam= -0.019436 + E( 4 )= -3.4814 eV Re[Sigma]= 26.577209 meV Im[Sigma]= 225.180059 meV Z= 1.033326 lam= -0.032252 + ------------------------------------------------------------------- + + + ik = 29 coord.: 0.0000000 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021713 meV Im[Sigma]= 231.203596 meV Z= 1.023297 lam= -0.022766 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458759 meV Im[Sigma]= 176.201789 meV Z= 1.011246 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 38.416065 meV Im[Sigma]= 275.803494 meV Z= 1.056248 lam= -0.053253 + E( 4 )= -3.0665 eV Re[Sigma]= 37.299211 meV Im[Sigma]= 275.519420 meV Z= 1.056125 lam= -0.053143 + ------------------------------------------------------------------- + + + ik = 30 coord.: 0.0000000 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047960 meV Im[Sigma]= 175.366406 meV Z= 1.024655 lam= -0.024062 + E( 2 )= -5.0893 eV Re[Sigma]= -22.700373 meV Im[Sigma]= 195.269977 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.865505 meV Im[Sigma]= 360.052925 meV Z= 1.116205 lam= -0.104107 + E( 4 )= -1.7453 eV Re[Sigma]= 147.322863 meV Im[Sigma]= 350.524846 meV Z= 1.110210 lam= -0.099270 + ------------------------------------------------------------------- + + + ik = 31 coord.: 0.0000000 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -222.795745 meV Im[Sigma]= 87.815904 meV Z= 0.995607 lam= 0.004412 + E( 2 )= -2.2204 eV Re[Sigma]= 99.720854 meV Im[Sigma]= 391.334459 meV Z= 1.121634 lam= -0.108443 + E( 3 )= -0.6014 eV Re[Sigma]= 229.273730 meV Im[Sigma]= 183.987868 meV Z= 1.015656 lam= -0.015415 + E( 4 )= -0.6014 eV Re[Sigma]= 229.273706 meV Im[Sigma]= 183.987835 meV Z= 1.015656 lam= -0.015415 + ------------------------------------------------------------------- + + + ik = 32 coord.: 0.0000000 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.951816 meV Im[Sigma]= 147.989455 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.980883 meV Im[Sigma]= 242.987528 meV Z= 1.019648 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297710 meV Im[Sigma]= 350.700203 meV Z= 1.103680 lam= -0.093940 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007513 meV Im[Sigma]= 185.540527 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 33 coord.: 0.0000000 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.072523 meV Im[Sigma]= 268.834730 meV Z= 1.066518 lam= -0.062369 + E( 2 )= -7.5294 eV Re[Sigma]= -12.457272 meV Im[Sigma]= 206.043266 meV Z= 1.049753 lam= -0.047395 + E( 3 )= -3.4617 eV Re[Sigma]= 23.570329 meV Im[Sigma]= 242.559703 meV Z= 1.036928 lam= -0.035613 + E( 4 )= -1.4850 eV Re[Sigma]= 166.753305 meV Im[Sigma]= 318.685775 meV Z= 1.089098 lam= -0.081809 + ------------------------------------------------------------------- + + + ik = 34 coord.: 0.0000000 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.428291 meV Im[Sigma]= 299.487827 meV Z= 1.079307 lam= -0.073480 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264046 meV Im[Sigma]= 148.074235 meV Z= 1.003431 lam= -0.003420 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139775 meV Im[Sigma]= 293.347638 meV Z= 1.061022 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.512848 meV Im[Sigma]= 333.290009 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 35 coord.: 0.0000000 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759734 meV Im[Sigma]= 178.948953 meV Z= 1.026312 lam= -0.025637 + E( 2 )= -5.0893 eV Re[Sigma]= -20.996953 meV Im[Sigma]= 196.990629 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.357971 meV Im[Sigma]= 356.038721 meV Z= 1.114003 lam= -0.102336 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676674 meV Im[Sigma]= 348.113814 meV Z= 1.109262 lam= -0.098500 + ------------------------------------------------------------------- + + + ik = 36 coord.: 0.0000000 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339148 meV Im[Sigma]= 97.847189 meV Z= 0.995804 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.771001 meV Im[Sigma]= 380.347040 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.669279 meV Im[Sigma]= 289.608928 meV Z= 1.063298 lam= -0.059530 + E( 4 )= -1.1893 eV Re[Sigma]= 203.581606 meV Im[Sigma]= 288.349859 meV Z= 1.062975 lam= -0.059244 + ------------------------------------------------------------------- + + + ik = 37 coord.: 0.1666667 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995393 meV Im[Sigma]= 87.929004 meV Z= 0.995273 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.013410 meV Im[Sigma]= 392.552893 meV Z= 1.122729 lam= -0.109314 + E( 3 )= -0.6014 eV Re[Sigma]= 229.827212 meV Im[Sigma]= 182.393762 meV Z= 1.014631 lam= -0.014420 + E( 4 )= -0.6014 eV Re[Sigma]= 229.201926 meV Im[Sigma]= 179.619057 meV Z= 1.013410 lam= -0.013233 + ------------------------------------------------------------------- + + + ik = 38 coord.: 0.1666667 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339150 meV Im[Sigma]= 97.847189 meV Z= 0.995804 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.770987 meV Im[Sigma]= 380.347008 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.647535 meV Im[Sigma]= 289.296579 meV Z= 1.063218 lam= -0.059459 + E( 4 )= -1.1893 eV Re[Sigma]= 203.603368 meV Im[Sigma]= 288.662236 meV Z= 1.063055 lam= -0.059315 + ------------------------------------------------------------------- + + + ik = 39 coord.: 0.1666667 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040688 meV Im[Sigma]= 177.315627 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021433 meV Im[Sigma]= 199.331109 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056287 meV Im[Sigma]= 357.687140 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804938 meV Im[Sigma]= 350.591833 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 40 coord.: 0.1666667 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286677 meV Im[Sigma]= 298.340943 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520390 meV Im[Sigma]= 148.145786 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213093 meV Im[Sigma]= 291.978345 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524185 meV Im[Sigma]= 336.559936 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 41 coord.: 0.1666667 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482291 meV Im[Sigma]= 272.239653 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662991 meV Im[Sigma]= 204.784500 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230536 meV Im[Sigma]= 244.747268 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813458 meV Im[Sigma]= 320.510183 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 42 coord.: 0.1666667 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811961 meV Im[Sigma]= 150.896665 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445629 meV Im[Sigma]= 243.591005 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587910 meV Im[Sigma]= 352.916580 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316916 meV Im[Sigma]= 182.010553 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 43 coord.: 0.1666667 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339325 meV Im[Sigma]= 97.846691 meV Z= 0.995803 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.771627 meV Im[Sigma]= 380.346880 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.689108 meV Im[Sigma]= 289.892202 meV Z= 1.063370 lam= -0.059593 + E( 4 )= -1.1893 eV Re[Sigma]= 203.562542 meV Im[Sigma]= 288.068845 meV Z= 1.062905 lam= -0.059182 + ------------------------------------------------------------------- + + + ik = 44 coord.: 0.1666667 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995535 meV Im[Sigma]= 87.928452 meV Z= 0.995272 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.014560 meV Im[Sigma]= 392.541812 meV Z= 1.122724 lam= -0.109309 + E( 3 )= -0.6014 eV Re[Sigma]= 229.682616 meV Im[Sigma]= 181.750347 meV Z= 1.014347 lam= -0.014144 + E( 4 )= -0.6014 eV Re[Sigma]= 229.349484 meV Im[Sigma]= 180.271752 meV Z= 1.013697 lam= -0.013512 + ------------------------------------------------------------------- + + + ik = 45 coord.: 0.1666667 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811961 meV Im[Sigma]= 150.896665 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445629 meV Im[Sigma]= 243.590994 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587922 meV Im[Sigma]= 352.916596 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316911 meV Im[Sigma]= 182.010553 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 46 coord.: 0.1666667 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479827 meV Im[Sigma]= 272.241504 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664436 meV Im[Sigma]= 204.787279 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230260 meV Im[Sigma]= 244.746508 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813942 meV Im[Sigma]= 320.509808 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 47 coord.: 0.1666667 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289104 meV Im[Sigma]= 298.338308 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519872 meV Im[Sigma]= 148.146414 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210353 meV Im[Sigma]= 291.976641 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522107 meV Im[Sigma]= 336.562939 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 48 coord.: 0.1666667 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041136 meV Im[Sigma]= 177.314865 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021964 meV Im[Sigma]= 199.329966 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053480 meV Im[Sigma]= 357.696699 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804017 meV Im[Sigma]= 350.595417 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 49 coord.: 0.1666667 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047904 meV Im[Sigma]= 175.367698 meV Z= 1.024656 lam= -0.024063 + E( 2 )= -5.0893 eV Re[Sigma]= -22.701352 meV Im[Sigma]= 195.270216 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.868892 meV Im[Sigma]= 360.047255 meV Z= 1.116202 lam= -0.104105 + E( 4 )= -1.7453 eV Re[Sigma]= 147.323257 meV Im[Sigma]= 350.521909 meV Z= 1.110208 lam= -0.099268 + ------------------------------------------------------------------- + + + ik = 50 coord.: 0.1666667 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.952256 meV Im[Sigma]= 147.989169 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.982525 meV Im[Sigma]= 242.987352 meV Z= 1.019647 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297429 meV Im[Sigma]= 350.703055 meV Z= 1.103681 lam= -0.093941 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007572 meV Im[Sigma]= 185.540010 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 51 coord.: 0.1666667 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041130 meV Im[Sigma]= 177.314859 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021965 meV Im[Sigma]= 199.329958 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053465 meV Im[Sigma]= 357.696648 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804025 meV Im[Sigma]= 350.595428 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 52 coord.: 0.1666667 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935844 meV Im[Sigma]= 290.139379 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086585 meV Im[Sigma]= 150.056151 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823012 meV Im[Sigma]= 188.968548 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419599 meV Im[Sigma]= 335.162861 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 53 coord.: 0.1666667 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875210 meV Im[Sigma]= 234.984807 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902771 meV Im[Sigma]= 203.482059 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650289 meV Im[Sigma]= 171.160928 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009712 meV Im[Sigma]= 255.810337 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 54 coord.: 0.1666667 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294695 meV Im[Sigma]= 285.688357 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061628 meV Im[Sigma]= 148.203654 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428576 meV Im[Sigma]= 187.981149 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932350 meV Im[Sigma]= 337.074245 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 55 coord.: 0.1666667 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.929817 meV Im[Sigma]= 289.845691 meV Z= 1.074754 lam= -0.069554 + E( 2 )= -8.4181 eV Re[Sigma]= -24.131989 meV Im[Sigma]= 141.910651 meV Z= 1.001587 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.421989 meV Im[Sigma]= 292.832597 meV Z= 1.060071 lam= -0.056667 + E( 4 )= -2.2693 eV Re[Sigma]= 91.267761 meV Im[Sigma]= 336.778478 meV Z= 1.099797 lam= -0.090742 + ------------------------------------------------------------------- + + + ik = 56 coord.: 0.1666667 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.877572 meV Im[Sigma]= 263.994904 meV Z= 1.064099 lam= -0.060238 + E( 2 )= -7.5294 eV Re[Sigma]= -10.789343 meV Im[Sigma]= 199.125049 meV Z= 1.047637 lam= -0.045471 + E( 3 )= -3.4617 eV Re[Sigma]= 25.269178 meV Im[Sigma]= 246.342577 meV Z= 1.037337 lam= -0.035994 + E( 4 )= -1.4850 eV Re[Sigma]= 167.275065 meV Im[Sigma]= 322.677880 meV Z= 1.090636 lam= -0.083104 + ------------------------------------------------------------------- + + + ik = 57 coord.: 0.1666667 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294674 meV Im[Sigma]= 285.688352 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061618 meV Im[Sigma]= 148.203648 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428571 meV Im[Sigma]= 187.981153 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932352 meV Im[Sigma]= 337.074258 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 58 coord.: 0.1666667 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251749 meV Im[Sigma]= 270.915172 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054350 meV Im[Sigma]= 193.371018 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373768 meV Im[Sigma]= 179.515775 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492291 meV Im[Sigma]= 222.499542 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 59 coord.: 0.1666667 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212586 meV Im[Sigma]= 154.377801 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061046 meV Im[Sigma]= 191.378992 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490730 meV Im[Sigma]= 147.532904 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360861 meV Im[Sigma]= 176.003064 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 60 coord.: 0.1666667 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518886 meV Im[Sigma]= 230.831327 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312923 meV Im[Sigma]= 196.831220 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480122 meV Im[Sigma]= 169.159151 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907370 meV Im[Sigma]= 257.594006 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 61 coord.: 0.1666667 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.879832 meV Im[Sigma]= 263.993010 meV Z= 1.064098 lam= -0.060237 + E( 2 )= -7.5294 eV Re[Sigma]= -10.788179 meV Im[Sigma]= 199.121574 meV Z= 1.047636 lam= -0.045470 + E( 3 )= -3.4617 eV Re[Sigma]= 25.268812 meV Im[Sigma]= 246.341092 meV Z= 1.037336 lam= -0.035992 + E( 4 )= -1.4850 eV Re[Sigma]= 167.274307 meV Im[Sigma]= 322.679569 meV Z= 1.090637 lam= -0.083105 + ------------------------------------------------------------------- + + + ik = 62 coord.: 0.1666667 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.932489 meV Im[Sigma]= 289.843998 meV Z= 1.074752 lam= -0.069553 + E( 2 )= -8.4181 eV Re[Sigma]= -24.130878 meV Im[Sigma]= 141.909756 meV Z= 1.001588 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.419504 meV Im[Sigma]= 292.832508 meV Z= 1.060072 lam= -0.056668 + E( 4 )= -2.2693 eV Re[Sigma]= 91.265969 meV Im[Sigma]= 336.780408 meV Z= 1.099799 lam= -0.090743 + ------------------------------------------------------------------- + + + ik = 63 coord.: 0.1666667 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518874 meV Im[Sigma]= 230.831322 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312920 meV Im[Sigma]= 196.831217 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480126 meV Im[Sigma]= 169.159149 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907387 meV Im[Sigma]= 257.594037 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 64 coord.: 0.1666667 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212838 meV Im[Sigma]= 154.378031 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060782 meV Im[Sigma]= 191.380406 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491069 meV Im[Sigma]= 147.532138 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360887 meV Im[Sigma]= 176.001312 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 65 coord.: 0.1666667 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251107 meV Im[Sigma]= 270.916714 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055709 meV Im[Sigma]= 193.370782 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374273 meV Im[Sigma]= 179.517870 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493688 meV Im[Sigma]= 222.501493 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 66 coord.: 0.1666667 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295140 meV Im[Sigma]= 285.688694 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061780 meV Im[Sigma]= 148.204272 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429111 meV Im[Sigma]= 187.980671 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933381 meV Im[Sigma]= 337.075473 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 67 coord.: 0.1666667 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.951814 meV Im[Sigma]= 147.989456 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.980888 meV Im[Sigma]= 242.987527 meV Z= 1.019648 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297715 meV Im[Sigma]= 350.700202 meV Z= 1.103680 lam= -0.093940 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007509 meV Im[Sigma]= 185.540525 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 68 coord.: 0.1666667 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047959 meV Im[Sigma]= 175.366402 meV Z= 1.024655 lam= -0.024062 + E( 2 )= -5.0893 eV Re[Sigma]= -22.700374 meV Im[Sigma]= 195.269980 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.865516 meV Im[Sigma]= 360.052943 meV Z= 1.116205 lam= -0.104107 + E( 4 )= -1.7453 eV Re[Sigma]= 147.322864 meV Im[Sigma]= 350.524835 meV Z= 1.110210 lam= -0.099270 + ------------------------------------------------------------------- + + + ik = 69 coord.: 0.1666667 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295143 meV Im[Sigma]= 285.688691 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061774 meV Im[Sigma]= 148.204263 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429109 meV Im[Sigma]= 187.980682 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933399 meV Im[Sigma]= 337.075494 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 70 coord.: 0.1666667 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874861 meV Im[Sigma]= 234.985932 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902667 meV Im[Sigma]= 203.481538 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650431 meV Im[Sigma]= 171.161974 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011111 meV Im[Sigma]= 255.811699 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 71 coord.: 0.1666667 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936128 meV Im[Sigma]= 290.139538 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086586 meV Im[Sigma]= 150.056485 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823017 meV Im[Sigma]= 188.967392 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420460 meV Im[Sigma]= 335.161415 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 72 coord.: 0.1666667 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040688 meV Im[Sigma]= 177.315626 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021438 meV Im[Sigma]= 199.331115 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056283 meV Im[Sigma]= 357.687147 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804924 meV Im[Sigma]= 350.591807 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 73 coord.: 0.3333333 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.664159 meV Im[Sigma]= 180.568482 meV Z= 1.019693 lam= -0.019313 + E( 2 )= -6.6106 eV Re[Sigma]= -2.724640 meV Im[Sigma]= 146.307356 meV Z= 0.994023 lam= 0.006013 + E( 3 )= -1.2665 eV Re[Sigma]= 189.574515 meV Im[Sigma]= 295.913208 meV Z= 1.070349 lam= -0.065725 + E( 4 )= -1.2665 eV Re[Sigma]= 189.062016 meV Im[Sigma]= 290.565381 meV Z= 1.068087 lam= -0.063746 + ------------------------------------------------------------------- + + + ik = 74 coord.: 0.3333333 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040692 meV Im[Sigma]= 177.315629 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021440 meV Im[Sigma]= 199.331115 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056283 meV Im[Sigma]= 357.687143 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804935 meV Im[Sigma]= 350.591824 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 75 coord.: 0.3333333 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021704 meV Im[Sigma]= 231.203590 meV Z= 1.023297 lam= -0.022766 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458765 meV Im[Sigma]= 176.201798 meV Z= 1.011246 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 38.271686 meV Im[Sigma]= 275.766768 meV Z= 1.056232 lam= -0.053239 + E( 4 )= -3.0665 eV Re[Sigma]= 37.443597 meV Im[Sigma]= 275.556135 meV Z= 1.056141 lam= -0.053157 + ------------------------------------------------------------------- + + + ik = 76 coord.: 0.3333333 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251100 meV Im[Sigma]= 270.916708 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055698 meV Im[Sigma]= 193.370775 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374280 meV Im[Sigma]= 179.517887 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493695 meV Im[Sigma]= 222.501482 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 77 coord.: 0.3333333 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420235 meV Im[Sigma]= 247.232256 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822636 meV Im[Sigma]= 219.393939 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653224 meV Im[Sigma]= 126.505307 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924460 meV Im[Sigma]= 315.264297 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 78 coord.: 0.3333333 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479816 meV Im[Sigma]= 272.241503 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664437 meV Im[Sigma]= 204.787282 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230257 meV Im[Sigma]= 244.746501 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813936 meV Im[Sigma]= 320.509781 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 79 coord.: 0.3333333 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759085 meV Im[Sigma]= 178.950784 meV Z= 1.026313 lam= -0.025638 + E( 2 )= -5.0893 eV Re[Sigma]= -20.997049 meV Im[Sigma]= 196.991465 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.359937 meV Im[Sigma]= 356.031888 meV Z= 1.113999 lam= -0.102333 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676423 meV Im[Sigma]= 348.112907 meV Z= 1.109261 lam= -0.098499 + ------------------------------------------------------------------- + + + ik = 80 coord.: 0.3333333 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811969 meV Im[Sigma]= 150.896666 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445635 meV Im[Sigma]= 243.590993 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587917 meV Im[Sigma]= 352.916630 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316914 meV Im[Sigma]= 182.010554 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 81 coord.: 0.3333333 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759731 meV Im[Sigma]= 178.948953 meV Z= 1.026312 lam= -0.025637 + E( 2 )= -5.0893 eV Re[Sigma]= -20.996958 meV Im[Sigma]= 196.990634 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.357970 meV Im[Sigma]= 356.038715 meV Z= 1.114003 lam= -0.102336 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676668 meV Im[Sigma]= 348.113808 meV Z= 1.109262 lam= -0.098500 + ------------------------------------------------------------------- + + + ik = 82 coord.: 0.3333333 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936129 meV Im[Sigma]= 290.139537 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086576 meV Im[Sigma]= 150.056482 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823013 meV Im[Sigma]= 188.967404 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420467 meV Im[Sigma]= 335.161426 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 83 coord.: 0.3333333 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052626 meV Im[Sigma]= 237.818218 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387174 meV Im[Sigma]= 205.091112 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395934 meV Im[Sigma]= 170.067043 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299961 meV Im[Sigma]= 255.318648 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 84 coord.: 0.3333333 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935839 meV Im[Sigma]= 290.139378 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086585 meV Im[Sigma]= 150.056162 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823027 meV Im[Sigma]= 188.968546 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419599 meV Im[Sigma]= 335.162845 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 85 coord.: 0.3333333 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021135 meV Im[Sigma]= 231.204213 meV Z= 1.023297 lam= -0.022767 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458570 meV Im[Sigma]= 176.201125 meV Z= 1.011245 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 38.493122 meV Im[Sigma]= 275.824235 meV Z= 1.056258 lam= -0.053262 + E( 4 )= -3.0665 eV Re[Sigma]= 37.222025 meV Im[Sigma]= 275.501579 meV Z= 1.056117 lam= -0.053135 + ------------------------------------------------------------------- + + + ik = 86 coord.: 0.3333333 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041134 meV Im[Sigma]= 177.314861 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021970 meV Im[Sigma]= 199.329959 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053477 meV Im[Sigma]= 357.696708 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804035 meV Im[Sigma]= 350.595443 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 87 coord.: 0.3333333 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.665584 meV Im[Sigma]= 180.564016 meV Z= 1.019691 lam= -0.019310 + E( 2 )= -6.6106 eV Re[Sigma]= -2.723602 meV Im[Sigma]= 146.303256 meV Z= 0.994022 lam= 0.006014 + E( 3 )= -1.2665 eV Re[Sigma]= 189.262900 meV Im[Sigma]= 292.674727 meV Z= 1.068978 lam= -0.064527 + E( 4 )= -1.2665 eV Re[Sigma]= 189.372070 meV Im[Sigma]= 293.815031 meV Z= 1.069460 lam= -0.064949 + ------------------------------------------------------------------- + + + ik = 88 coord.: 0.3333333 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482292 meV Im[Sigma]= 272.239654 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662992 meV Im[Sigma]= 204.784491 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230535 meV Im[Sigma]= 244.747270 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813469 meV Im[Sigma]= 320.510207 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 89 coord.: 0.3333333 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420256 meV Im[Sigma]= 247.232260 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822630 meV Im[Sigma]= 219.393930 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653216 meV Im[Sigma]= 126.505300 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924466 meV Im[Sigma]= 315.264342 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 90 coord.: 0.3333333 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251761 meV Im[Sigma]= 270.915178 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054347 meV Im[Sigma]= 193.371023 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373769 meV Im[Sigma]= 179.515756 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492310 meV Im[Sigma]= 222.499567 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 91 coord.: 0.3333333 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899214 meV Im[Sigma]= 267.550194 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457434 meV Im[Sigma]= 188.748659 meV Z= 1.036062 lam= -0.034807 + E( 3 )= -4.6413 eV Re[Sigma]= 16.532385 meV Im[Sigma]= 177.586883 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.736200 meV Im[Sigma]= 225.008056 meV Z= 1.032040 lam= -0.031045 + ------------------------------------------------------------------- + + + ik = 92 coord.: 0.3333333 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294686 meV Im[Sigma]= 285.688351 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061624 meV Im[Sigma]= 148.203652 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428584 meV Im[Sigma]= 187.981152 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932347 meV Im[Sigma]= 337.074280 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 93 coord.: 0.3333333 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.073752 meV Im[Sigma]= 268.832727 meV Z= 1.066517 lam= -0.062368 + E( 2 )= -7.5294 eV Re[Sigma]= -12.455904 meV Im[Sigma]= 206.039017 meV Z= 1.049752 lam= -0.047394 + E( 3 )= -3.4617 eV Re[Sigma]= 23.568165 meV Im[Sigma]= 242.558717 meV Z= 1.036926 lam= -0.035611 + E( 4 )= -1.4850 eV Re[Sigma]= 166.751678 meV Im[Sigma]= 318.688639 meV Z= 1.089101 lam= -0.081811 + ------------------------------------------------------------------- + + + ik = 94 coord.: 0.3333333 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289090 meV Im[Sigma]= 298.338304 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519876 meV Im[Sigma]= 148.146408 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210349 meV Im[Sigma]= 291.976650 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522102 meV Im[Sigma]= 336.562933 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 95 coord.: 0.3333333 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052638 meV Im[Sigma]= 237.818224 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387169 meV Im[Sigma]= 205.091097 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395936 meV Im[Sigma]= 170.067032 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299951 meV Im[Sigma]= 255.318670 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 96 coord.: 0.3333333 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212862 meV Im[Sigma]= 154.378031 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060770 meV Im[Sigma]= 191.380405 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491070 meV Im[Sigma]= 147.532137 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360881 meV Im[Sigma]= 176.001311 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 97 coord.: 0.3333333 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047206 meV Im[Sigma]= 240.239635 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976665 meV Im[Sigma]= 215.030952 meV Z= 1.052401 lam= -0.049792 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445035 meV Im[Sigma]= 126.239201 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260723 meV Im[Sigma]= 314.820681 meV Z= 1.073811 lam= -0.068738 + ------------------------------------------------------------------- + + + ik = 98 coord.: 0.3333333 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518875 meV Im[Sigma]= 230.831325 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312922 meV Im[Sigma]= 196.831216 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480115 meV Im[Sigma]= 169.159136 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907364 meV Im[Sigma]= 257.594046 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 99 coord.: 0.3333333 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047597 meV Im[Sigma]= 240.238442 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976223 meV Im[Sigma]= 215.028839 meV Z= 1.052400 lam= -0.049791 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445086 meV Im[Sigma]= 126.239152 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260208 meV Im[Sigma]= 314.819609 meV Z= 1.073811 lam= -0.068737 + ------------------------------------------------------------------- + + + ik = 100 coord.: 0.3333333 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875198 meV Im[Sigma]= 234.984805 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902773 meV Im[Sigma]= 203.482055 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650287 meV Im[Sigma]= 171.160944 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009710 meV Im[Sigma]= 255.810325 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 101 coord.: 0.3333333 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420259 meV Im[Sigma]= 247.232262 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822629 meV Im[Sigma]= 219.393924 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653227 meV Im[Sigma]= 126.505307 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924459 meV Im[Sigma]= 315.264330 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 102 coord.: 0.3333333 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874872 meV Im[Sigma]= 234.985928 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902667 meV Im[Sigma]= 203.481538 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650426 meV Im[Sigma]= 171.161979 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011107 meV Im[Sigma]= 255.811712 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 103 coord.: 0.3333333 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.072512 meV Im[Sigma]= 268.834723 meV Z= 1.066518 lam= -0.062369 + E( 2 )= -7.5294 eV Re[Sigma]= -12.457274 meV Im[Sigma]= 206.043261 meV Z= 1.049753 lam= -0.047395 + E( 3 )= -3.4617 eV Re[Sigma]= 23.570330 meV Im[Sigma]= 242.559707 meV Z= 1.036928 lam= -0.035613 + E( 4 )= -1.4850 eV Re[Sigma]= 166.753302 meV Im[Sigma]= 318.685766 meV Z= 1.089098 lam= -0.081809 + ------------------------------------------------------------------- + + + ik = 104 coord.: 0.3333333 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295137 meV Im[Sigma]= 285.688695 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061776 meV Im[Sigma]= 148.204271 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429117 meV Im[Sigma]= 187.980663 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933387 meV Im[Sigma]= 337.075493 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 105 coord.: 0.3333333 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899908 meV Im[Sigma]= 267.550342 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457301 meV Im[Sigma]= 188.746825 meV Z= 1.036061 lam= -0.034806 + E( 3 )= -4.6413 eV Re[Sigma]= 16.531791 meV Im[Sigma]= 177.586237 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.734115 meV Im[Sigma]= 225.005326 meV Z= 1.032038 lam= -0.031043 + ------------------------------------------------------------------- + + + ik = 106 coord.: 0.3333333 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212581 meV Im[Sigma]= 154.377799 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061040 meV Im[Sigma]= 191.378988 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490734 meV Im[Sigma]= 147.532900 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360873 meV Im[Sigma]= 176.003063 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 107 coord.: 0.3333333 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052627 meV Im[Sigma]= 237.818218 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387176 meV Im[Sigma]= 205.091110 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395926 meV Im[Sigma]= 170.067024 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299946 meV Im[Sigma]= 255.318643 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 108 coord.: 0.3333333 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286672 meV Im[Sigma]= 298.340934 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520396 meV Im[Sigma]= 148.145785 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213092 meV Im[Sigma]= 291.978329 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524185 meV Im[Sigma]= 336.559955 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 109 coord.: 0.5000000 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.4659 eV Re[Sigma]= -158.589486 meV Im[Sigma]= 282.995098 meV Z= 1.080696 lam= -0.074671 + E( 2 )= -9.2155 eV Re[Sigma]= 6.729092 meV Im[Sigma]= 63.706793 meV Z= 0.951883 lam= 0.050549 + E( 3 )= -1.7294 eV Re[Sigma]= 141.641280 meV Im[Sigma]= 333.764693 meV Z= 1.104747 lam= -0.094815 + E( 4 )= -1.7294 eV Re[Sigma]= 140.617293 meV Im[Sigma]= 330.649744 meV Z= 1.103028 lam= -0.093405 + ------------------------------------------------------------------- + + + ik = 110 coord.: 0.5000000 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286680 meV Im[Sigma]= 298.340936 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520388 meV Im[Sigma]= 148.145784 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213100 meV Im[Sigma]= 291.978337 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524182 meV Im[Sigma]= 336.559935 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 111 coord.: 0.5000000 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251105 meV Im[Sigma]= 270.916710 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055700 meV Im[Sigma]= 193.370782 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374264 meV Im[Sigma]= 179.517874 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493697 meV Im[Sigma]= 222.501477 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 112 coord.: 0.5000000 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.1466 eV Re[Sigma]= -66.998829 meV Im[Sigma]= 238.934397 meV Z= 1.048294 lam= -0.046069 + E( 2 )= -7.9488 eV Re[Sigma]= -29.285924 meV Im[Sigma]= 175.807999 meV Z= 1.030885 lam= -0.029960 + E( 3 )= -4.1536 eV Re[Sigma]= 23.584988 meV Im[Sigma]= 176.426258 meV Z= 1.009962 lam= -0.009864 + E( 4 )= -4.1536 eV Re[Sigma]= 20.652639 meV Im[Sigma]= 172.433040 meV Z= 1.009636 lam= -0.009544 + ------------------------------------------------------------------- + + + ik = 113 coord.: 0.5000000 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251750 meV Im[Sigma]= 270.915173 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054339 meV Im[Sigma]= 193.371010 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373779 meV Im[Sigma]= 179.515760 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492298 meV Im[Sigma]= 222.499526 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 114 coord.: 0.5000000 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289096 meV Im[Sigma]= 298.338298 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519870 meV Im[Sigma]= 148.146407 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210351 meV Im[Sigma]= 291.976635 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522099 meV Im[Sigma]= 336.562907 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 115 coord.: 0.5000000 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.424955 meV Im[Sigma]= 299.488484 meV Z= 1.079309 lam= -0.073481 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264859 meV Im[Sigma]= 148.073936 meV Z= 1.003430 lam= -0.003419 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139197 meV Im[Sigma]= 293.348041 meV Z= 1.061021 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.513259 meV Im[Sigma]= 333.288675 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 116 coord.: 0.5000000 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479841 meV Im[Sigma]= 272.241510 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664435 meV Im[Sigma]= 204.787276 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230261 meV Im[Sigma]= 244.746504 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813942 meV Im[Sigma]= 320.509798 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 117 coord.: 0.5000000 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936139 meV Im[Sigma]= 290.139539 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086584 meV Im[Sigma]= 150.056479 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823015 meV Im[Sigma]= 188.967399 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420464 meV Im[Sigma]= 335.161424 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 118 coord.: 0.5000000 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.800348 meV Im[Sigma]= 271.299859 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.848500 meV Im[Sigma]= 192.531521 meV Z= 1.037386 lam= -0.036039 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838417 meV Im[Sigma]= 178.848578 meV Z= 1.019821 lam= -0.019436 + E( 4 )= -3.4814 eV Re[Sigma]= 26.577209 meV Im[Sigma]= 225.180040 meV Z= 1.033326 lam= -0.032252 + ------------------------------------------------------------------- + + + ik = 119 coord.: 0.5000000 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212840 meV Im[Sigma]= 154.378028 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060773 meV Im[Sigma]= 191.380400 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491074 meV Im[Sigma]= 147.532140 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360890 meV Im[Sigma]= 176.001313 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 120 coord.: 0.5000000 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875195 meV Im[Sigma]= 234.984800 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902772 meV Im[Sigma]= 203.482056 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650284 meV Im[Sigma]= 171.160936 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009715 meV Im[Sigma]= 255.810312 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 121 coord.: 0.5000000 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.799097 meV Im[Sigma]= 271.299045 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.849573 meV Im[Sigma]= 192.530077 meV Z= 1.037385 lam= -0.036038 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838573 meV Im[Sigma]= 178.853038 meV Z= 1.019823 lam= -0.019438 + E( 4 )= -3.4814 eV Re[Sigma]= 26.578557 meV Im[Sigma]= 225.184092 meV Z= 1.033329 lam= -0.032254 + ------------------------------------------------------------------- + + + ik = 122 coord.: 0.5000000 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935857 meV Im[Sigma]= 290.139383 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086585 meV Im[Sigma]= 150.056157 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823020 meV Im[Sigma]= 188.968547 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419604 meV Im[Sigma]= 335.162861 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 123 coord.: 0.5000000 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482299 meV Im[Sigma]= 272.239659 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662993 meV Im[Sigma]= 204.784489 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230536 meV Im[Sigma]= 244.747258 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813470 meV Im[Sigma]= 320.510205 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 124 coord.: 0.5000000 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.428284 meV Im[Sigma]= 299.487825 meV Z= 1.079307 lam= -0.073480 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264042 meV Im[Sigma]= 148.074237 meV Z= 1.003431 lam= -0.003420 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139775 meV Im[Sigma]= 293.347647 meV Z= 1.061022 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.512845 meV Im[Sigma]= 333.289998 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 125 coord.: 0.5000000 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874878 meV Im[Sigma]= 234.985927 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902665 meV Im[Sigma]= 203.481542 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650426 meV Im[Sigma]= 171.161974 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011116 meV Im[Sigma]= 255.811714 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 126 coord.: 0.5000000 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212593 meV Im[Sigma]= 154.377796 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061041 meV Im[Sigma]= 191.378987 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490743 meV Im[Sigma]= 147.532901 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360867 meV Im[Sigma]= 176.003073 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 127 coord.: 0.5000000 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.1466 eV Re[Sigma]= -66.998840 meV Im[Sigma]= 238.934398 meV Z= 1.048294 lam= -0.046069 + E( 2 )= -7.9488 eV Re[Sigma]= -29.285925 meV Im[Sigma]= 175.807999 meV Z= 1.030885 lam= -0.029960 + E( 3 )= -4.1536 eV Re[Sigma]= 20.628264 meV Im[Sigma]= 172.399855 meV Z= 1.009633 lam= -0.009541 + E( 4 )= -4.1536 eV Re[Sigma]= 23.609372 meV Im[Sigma]= 176.459466 meV Z= 1.009965 lam= -0.009866 + ------------------------------------------------------------------- + + + ik = 128 coord.: 0.5000000 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251759 meV Im[Sigma]= 270.915174 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054345 meV Im[Sigma]= 193.371021 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373777 meV Im[Sigma]= 179.515765 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492301 meV Im[Sigma]= 222.499563 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 129 coord.: 0.5000000 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289092 meV Im[Sigma]= 298.338303 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519871 meV Im[Sigma]= 148.146405 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210359 meV Im[Sigma]= 291.976663 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522101 meV Im[Sigma]= 336.562935 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 130 coord.: 0.5000000 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.4659 eV Re[Sigma]= -158.589479 meV Im[Sigma]= 282.995104 meV Z= 1.080696 lam= -0.074671 + E( 2 )= -9.2155 eV Re[Sigma]= 6.729100 meV Im[Sigma]= 63.706792 meV Z= 0.951883 lam= 0.050549 + E( 3 )= -1.7294 eV Re[Sigma]= 141.959989 meV Im[Sigma]= 334.734190 meV Z= 1.105283 lam= -0.095254 + E( 4 )= -1.7294 eV Re[Sigma]= 140.298591 meV Im[Sigma]= 329.680260 meV Z= 1.102494 lam= -0.092966 + ------------------------------------------------------------------- + + + ik = 131 coord.: 0.5000000 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286686 meV Im[Sigma]= 298.340941 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520383 meV Im[Sigma]= 148.145775 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213097 meV Im[Sigma]= 291.978335 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524192 meV Im[Sigma]= 336.559960 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 132 coord.: 0.5000000 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251120 meV Im[Sigma]= 270.916713 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055693 meV Im[Sigma]= 193.370772 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374262 meV Im[Sigma]= 179.517883 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493697 meV Im[Sigma]= 222.501500 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 133 coord.: 0.5000000 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.800358 meV Im[Sigma]= 271.299868 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.848496 meV Im[Sigma]= 192.531507 meV Z= 1.037386 lam= -0.036039 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838411 meV Im[Sigma]= 178.848582 meV Z= 1.019821 lam= -0.019436 + E( 4 )= -3.4814 eV Re[Sigma]= 26.577210 meV Im[Sigma]= 225.180046 meV Z= 1.033326 lam= -0.032252 + ------------------------------------------------------------------- + + + ik = 134 coord.: 0.5000000 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212838 meV Im[Sigma]= 154.378031 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060773 meV Im[Sigma]= 191.380402 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491074 meV Im[Sigma]= 147.532132 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360882 meV Im[Sigma]= 176.001314 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 135 coord.: 0.5000000 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875209 meV Im[Sigma]= 234.984805 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902766 meV Im[Sigma]= 203.482047 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650289 meV Im[Sigma]= 171.160952 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009701 meV Im[Sigma]= 255.810329 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 136 coord.: 0.5000000 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.424954 meV Im[Sigma]= 299.488482 meV Z= 1.079309 lam= -0.073481 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264859 meV Im[Sigma]= 148.073936 meV Z= 1.003430 lam= -0.003419 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139203 meV Im[Sigma]= 293.348070 meV Z= 1.061021 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.513255 meV Im[Sigma]= 333.288676 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 137 coord.: 0.5000000 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479834 meV Im[Sigma]= 272.241512 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664428 meV Im[Sigma]= 204.787268 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230260 meV Im[Sigma]= 244.746506 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813944 meV Im[Sigma]= 320.509801 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 138 coord.: 0.5000000 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936147 meV Im[Sigma]= 290.139541 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086577 meV Im[Sigma]= 150.056478 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823010 meV Im[Sigma]= 188.967403 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420468 meV Im[Sigma]= 335.161434 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 139 coord.: 0.5000000 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.428292 meV Im[Sigma]= 299.487824 meV Z= 1.079307 lam= -0.073480 + E( 2 )= -8.4181 eV Re[Sigma]= -25.264043 meV Im[Sigma]= 148.074234 meV Z= 1.003431 lam= -0.003420 + E( 3 )= -2.9817 eV Re[Sigma]= 42.139777 meV Im[Sigma]= 293.347656 meV Z= 1.061022 lam= -0.057512 + E( 4 )= -2.2693 eV Re[Sigma]= 91.512844 meV Im[Sigma]= 333.289993 meV Z= 1.098074 lam= -0.089315 + ------------------------------------------------------------------- + + + ik = 140 coord.: 0.5000000 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874861 meV Im[Sigma]= 234.985926 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902661 meV Im[Sigma]= 203.481540 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650423 meV Im[Sigma]= 171.161975 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011100 meV Im[Sigma]= 255.811701 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 141 coord.: 0.5000000 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212585 meV Im[Sigma]= 154.377802 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061043 meV Im[Sigma]= 191.378988 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490735 meV Im[Sigma]= 147.532891 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360855 meV Im[Sigma]= 176.003066 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 142 coord.: 0.5000000 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -92.799100 meV Im[Sigma]= 271.299041 meV Z= 1.051156 lam= -0.048666 + E( 2 )= -7.3701 eV Re[Sigma]= -18.849569 meV Im[Sigma]= 192.530062 meV Z= 1.037385 lam= -0.036038 + E( 3 )= -4.6413 eV Re[Sigma]= 14.838558 meV Im[Sigma]= 178.853021 meV Z= 1.019823 lam= -0.019438 + E( 4 )= -3.4814 eV Re[Sigma]= 26.578557 meV Im[Sigma]= 225.184101 meV Z= 1.033329 lam= -0.032254 + ------------------------------------------------------------------- + + + ik = 143 coord.: 0.5000000 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935852 meV Im[Sigma]= 290.139386 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086578 meV Im[Sigma]= 150.056142 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823026 meV Im[Sigma]= 188.968539 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419597 meV Im[Sigma]= 335.162840 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 144 coord.: 0.5000000 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482306 meV Im[Sigma]= 272.239657 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662987 meV Im[Sigma]= 204.784483 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230538 meV Im[Sigma]= 244.747252 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813468 meV Im[Sigma]= 320.510200 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 145 coord.: 0.6666667 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.665589 meV Im[Sigma]= 180.564020 meV Z= 1.019691 lam= -0.019310 + E( 2 )= -6.6106 eV Re[Sigma]= -2.723601 meV Im[Sigma]= 146.303258 meV Z= 0.994022 lam= 0.006014 + E( 3 )= -1.2665 eV Re[Sigma]= 189.221152 meV Im[Sigma]= 292.238702 meV Z= 1.068793 lam= -0.064366 + E( 4 )= -1.2665 eV Re[Sigma]= 189.413811 meV Im[Sigma]= 294.251035 meV Z= 1.069645 lam= -0.065110 + ------------------------------------------------------------------- + + + ik = 146 coord.: 0.6666667 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482306 meV Im[Sigma]= 272.239661 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662988 meV Im[Sigma]= 204.784492 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230537 meV Im[Sigma]= 244.747265 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813456 meV Im[Sigma]= 320.510169 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 147 coord.: 0.6666667 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420258 meV Im[Sigma]= 247.232259 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822634 meV Im[Sigma]= 219.393928 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653226 meV Im[Sigma]= 126.505305 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924460 meV Im[Sigma]= 315.264293 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 148 coord.: 0.6666667 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251755 meV Im[Sigma]= 270.915175 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054343 meV Im[Sigma]= 193.371015 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373767 meV Im[Sigma]= 179.515758 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492297 meV Im[Sigma]= 222.499526 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 149 coord.: 0.6666667 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021134 meV Im[Sigma]= 231.204210 meV Z= 1.023297 lam= -0.022767 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458558 meV Im[Sigma]= 176.201107 meV Z= 1.011245 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 36.999896 meV Im[Sigma]= 275.445097 meV Z= 1.056092 lam= -0.053113 + E( 4 )= -3.0665 eV Re[Sigma]= 38.715242 meV Im[Sigma]= 275.880637 meV Z= 1.056283 lam= -0.053284 + ------------------------------------------------------------------- + + + ik = 150 coord.: 0.6666667 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041134 meV Im[Sigma]= 177.314859 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021966 meV Im[Sigma]= 199.329958 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053467 meV Im[Sigma]= 357.696644 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804026 meV Im[Sigma]= 350.595413 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 151 coord.: 0.6666667 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.073759 meV Im[Sigma]= 268.832727 meV Z= 1.066517 lam= -0.062368 + E( 2 )= -7.5294 eV Re[Sigma]= -12.455907 meV Im[Sigma]= 206.039024 meV Z= 1.049752 lam= -0.047394 + E( 3 )= -3.4617 eV Re[Sigma]= 23.568163 meV Im[Sigma]= 242.558691 meV Z= 1.036926 lam= -0.035611 + E( 4 )= -1.4850 eV Re[Sigma]= 166.751678 meV Im[Sigma]= 318.688626 meV Z= 1.089101 lam= -0.081811 + ------------------------------------------------------------------- + + + ik = 152 coord.: 0.6666667 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289104 meV Im[Sigma]= 298.338313 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519872 meV Im[Sigma]= 148.146415 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210358 meV Im[Sigma]= 291.976638 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522099 meV Im[Sigma]= 336.562919 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 153 coord.: 0.6666667 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052641 meV Im[Sigma]= 237.818221 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387180 meV Im[Sigma]= 205.091116 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395926 meV Im[Sigma]= 170.067028 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299956 meV Im[Sigma]= 255.318636 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 154 coord.: 0.6666667 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212835 meV Im[Sigma]= 154.378030 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060780 meV Im[Sigma]= 191.380412 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491072 meV Im[Sigma]= 147.532124 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360886 meV Im[Sigma]= 176.001303 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 155 coord.: 0.6666667 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899204 meV Im[Sigma]= 267.550190 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457428 meV Im[Sigma]= 188.748653 meV Z= 1.036062 lam= -0.034807 + E( 3 )= -4.6413 eV Re[Sigma]= 16.532386 meV Im[Sigma]= 177.586854 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.736201 meV Im[Sigma]= 225.008042 meV Z= 1.032040 lam= -0.031045 + ------------------------------------------------------------------- + + + ik = 156 coord.: 0.6666667 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294682 meV Im[Sigma]= 285.688346 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061623 meV Im[Sigma]= 148.203648 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428583 meV Im[Sigma]= 187.981136 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932349 meV Im[Sigma]= 337.074235 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 157 coord.: 0.6666667 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047597 meV Im[Sigma]= 240.238445 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976221 meV Im[Sigma]= 215.028845 meV Z= 1.052400 lam= -0.049791 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445093 meV Im[Sigma]= 126.239159 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260203 meV Im[Sigma]= 314.819574 meV Z= 1.073811 lam= -0.068737 + ------------------------------------------------------------------- + + + ik = 158 coord.: 0.6666667 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875215 meV Im[Sigma]= 234.984812 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902776 meV Im[Sigma]= 203.482062 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650289 meV Im[Sigma]= 171.160932 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009709 meV Im[Sigma]= 255.810326 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 159 coord.: 0.6666667 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420268 meV Im[Sigma]= 247.232264 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822633 meV Im[Sigma]= 219.393933 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653226 meV Im[Sigma]= 126.505303 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924460 meV Im[Sigma]= 315.264316 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 160 coord.: 0.6666667 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874866 meV Im[Sigma]= 234.985933 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902659 meV Im[Sigma]= 203.481549 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650421 meV Im[Sigma]= 171.161964 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011109 meV Im[Sigma]= 255.811710 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 161 coord.: 0.6666667 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -83.047220 meV Im[Sigma]= 240.239642 meV Z= 1.046971 lam= -0.044864 + E( 2 )= -7.4953 eV Re[Sigma]= -31.976658 meV Im[Sigma]= 215.030950 meV Z= 1.052401 lam= -0.049792 + E( 3 )= -6.1421 eV Re[Sigma]= 34.445037 meV Im[Sigma]= 126.239199 meV Z= 0.986426 lam= 0.013760 + E( 4 )= -2.6245 eV Re[Sigma]= 63.260723 meV Im[Sigma]= 314.820657 meV Z= 1.073811 lam= -0.068738 + ------------------------------------------------------------------- + + + ik = 162 coord.: 0.6666667 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518881 meV Im[Sigma]= 230.831326 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312922 meV Im[Sigma]= 196.831221 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480113 meV Im[Sigma]= 169.159139 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907376 meV Im[Sigma]= 257.594014 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 163 coord.: 0.6666667 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.899903 meV Im[Sigma]= 267.550349 meV Z= 1.049753 lam= -0.047395 + E( 2 )= -7.3701 eV Re[Sigma]= -18.457295 meV Im[Sigma]= 188.746825 meV Z= 1.036061 lam= -0.034806 + E( 3 )= -4.6413 eV Re[Sigma]= 16.531799 meV Im[Sigma]= 177.586247 meV Z= 1.019031 lam= -0.018676 + E( 4 )= -3.4814 eV Re[Sigma]= 27.734113 meV Im[Sigma]= 225.005313 meV Z= 1.032038 lam= -0.031043 + ------------------------------------------------------------------- + + + ik = 164 coord.: 0.6666667 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212587 meV Im[Sigma]= 154.377804 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061047 meV Im[Sigma]= 191.378996 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490735 meV Im[Sigma]= 147.532905 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360865 meV Im[Sigma]= 176.003064 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 165 coord.: 0.6666667 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052643 meV Im[Sigma]= 237.818222 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387180 meV Im[Sigma]= 205.091111 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395927 meV Im[Sigma]= 170.067033 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299952 meV Im[Sigma]= 255.318653 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 166 coord.: 0.6666667 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286680 meV Im[Sigma]= 298.340949 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520382 meV Im[Sigma]= 148.145787 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213097 meV Im[Sigma]= 291.978322 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524193 meV Im[Sigma]= 336.559955 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 167 coord.: 0.6666667 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.072531 meV Im[Sigma]= 268.834730 meV Z= 1.066518 lam= -0.062369 + E( 2 )= -7.5294 eV Re[Sigma]= -12.457268 meV Im[Sigma]= 206.043265 meV Z= 1.049753 lam= -0.047395 + E( 3 )= -3.4617 eV Re[Sigma]= 23.570334 meV Im[Sigma]= 242.559701 meV Z= 1.036928 lam= -0.035613 + E( 4 )= -1.4850 eV Re[Sigma]= 166.753302 meV Im[Sigma]= 318.685756 meV Z= 1.089098 lam= -0.081809 + ------------------------------------------------------------------- + + + ik = 168 coord.: 0.6666667 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295151 meV Im[Sigma]= 285.688701 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061776 meV Im[Sigma]= 148.204266 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429116 meV Im[Sigma]= 187.980672 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933392 meV Im[Sigma]= 337.075474 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 169 coord.: 0.6666667 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.9694 eV Re[Sigma]= -183.021707 meV Im[Sigma]= 231.203594 meV Z= 1.023297 lam= -0.022766 + E( 2 )= -5.4186 eV Re[Sigma]= -25.458758 meV Im[Sigma]= 176.201787 meV Z= 1.011246 lam= -0.011120 + E( 3 )= -3.0665 eV Re[Sigma]= 37.120989 meV Im[Sigma]= 275.474092 meV Z= 1.056106 lam= -0.053125 + E( 4 )= -3.0665 eV Re[Sigma]= 38.594284 meV Im[Sigma]= 275.848814 meV Z= 1.056268 lam= -0.053271 + ------------------------------------------------------------------- + + + ik = 170 coord.: 0.6666667 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251099 meV Im[Sigma]= 270.916711 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055700 meV Im[Sigma]= 193.370782 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374282 meV Im[Sigma]= 179.517865 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493688 meV Im[Sigma]= 222.501494 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 171 coord.: 0.6666667 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0219 eV Re[Sigma]= -81.420257 meV Im[Sigma]= 247.232261 meV Z= 1.050420 lam= -0.048000 + E( 2 )= -7.4953 eV Re[Sigma]= -30.822633 meV Im[Sigma]= 219.393931 meV Z= 1.053494 lam= -0.050777 + E( 3 )= -6.1421 eV Re[Sigma]= 33.653226 meV Im[Sigma]= 126.505305 meV Z= 0.986069 lam= 0.014128 + E( 4 )= -2.6245 eV Re[Sigma]= 62.924457 meV Im[Sigma]= 315.264323 meV Z= 1.074330 lam= -0.069187 + ------------------------------------------------------------------- + + + ik = 172 coord.: 0.6666667 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479831 meV Im[Sigma]= 272.241506 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664427 meV Im[Sigma]= 204.787274 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230264 meV Im[Sigma]= 244.746514 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813938 meV Im[Sigma]= 320.509790 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 173 coord.: 0.6666667 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.6846 eV Re[Sigma]= -197.664158 meV Im[Sigma]= 180.568479 meV Z= 1.019693 lam= -0.019313 + E( 2 )= -6.6106 eV Re[Sigma]= -2.724635 meV Im[Sigma]= 146.307356 meV Z= 0.994023 lam= 0.006013 + E( 3 )= -1.2665 eV Re[Sigma]= 189.101517 meV Im[Sigma]= 290.977564 meV Z= 1.068261 lam= -0.063899 + E( 4 )= -1.2665 eV Re[Sigma]= 189.535017 meV Im[Sigma]= 295.501023 meV Z= 1.070174 lam= -0.065572 + ------------------------------------------------------------------- + + + ik = 174 coord.: 0.6666667 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040692 meV Im[Sigma]= 177.315625 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021440 meV Im[Sigma]= 199.331113 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056283 meV Im[Sigma]= 357.687139 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804934 meV Im[Sigma]= 350.591812 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 175 coord.: 0.6666667 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759733 meV Im[Sigma]= 178.948956 meV Z= 1.026312 lam= -0.025637 + E( 2 )= -5.0893 eV Re[Sigma]= -20.996957 meV Im[Sigma]= 196.990630 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.357966 meV Im[Sigma]= 356.038708 meV Z= 1.114003 lam= -0.102336 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676671 meV Im[Sigma]= 348.113804 meV Z= 1.109262 lam= -0.098500 + ------------------------------------------------------------------- + + + ik = 176 coord.: 0.6666667 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936134 meV Im[Sigma]= 290.139547 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086583 meV Im[Sigma]= 150.056474 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823020 meV Im[Sigma]= 188.967392 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420460 meV Im[Sigma]= 335.161416 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 177 coord.: 0.6666667 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -84.052627 meV Im[Sigma]= 237.818223 meV Z= 1.045322 lam= -0.043357 + E( 2 )= -7.9088 eV Re[Sigma]= -32.387172 meV Im[Sigma]= 205.091108 meV Z= 1.046300 lam= -0.044251 + E( 3 )= -5.2372 eV Re[Sigma]= -1.395923 meV Im[Sigma]= 170.067015 meV Z= 1.016101 lam= -0.015846 + E( 4 )= -3.1301 eV Re[Sigma]= 40.299950 meV Im[Sigma]= 255.318659 meV Z= 1.049523 lam= -0.047186 + ------------------------------------------------------------------- + + + ik = 178 coord.: 0.6666667 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935853 meV Im[Sigma]= 290.139382 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086577 meV Im[Sigma]= 150.056149 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823016 meV Im[Sigma]= 188.968540 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419600 meV Im[Sigma]= 335.162835 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 179 coord.: 0.6666667 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.759082 meV Im[Sigma]= 178.950783 meV Z= 1.026313 lam= -0.025638 + E( 2 )= -5.0893 eV Re[Sigma]= -20.997039 meV Im[Sigma]= 196.991438 meV Z= 1.025595 lam= -0.024956 + E( 3 )= -1.9911 eV Re[Sigma]= 123.359939 meV Im[Sigma]= 356.031887 meV Z= 1.113999 lam= -0.102333 + E( 4 )= -1.7453 eV Re[Sigma]= 148.676421 meV Im[Sigma]= 348.112879 meV Z= 1.109261 lam= -0.098499 + ------------------------------------------------------------------- + + + ik = 180 coord.: 0.6666667 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811963 meV Im[Sigma]= 150.896666 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445626 meV Im[Sigma]= 243.590980 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587923 meV Im[Sigma]= 352.916610 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316909 meV Im[Sigma]= 182.010546 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 181 coord.: 0.8333333 0.0000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995526 meV Im[Sigma]= 87.928457 meV Z= 0.995272 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.014565 meV Im[Sigma]= 392.541790 meV Z= 1.122724 lam= -0.109309 + E( 3 )= -0.6014 eV Re[Sigma]= 228.600150 meV Im[Sigma]= 176.945715 meV Z= 1.012237 lam= -0.012089 + E( 4 )= -0.6014 eV Re[Sigma]= 230.431943 meV Im[Sigma]= 185.076374 meV Z= 1.015813 lam= -0.015567 + ------------------------------------------------------------------- + + + ik = 182 coord.: 0.8333333 0.0000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811962 meV Im[Sigma]= 150.896670 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445632 meV Im[Sigma]= 243.591002 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587913 meV Im[Sigma]= 352.916590 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316905 meV Im[Sigma]= 182.010537 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 183 coord.: 0.8333333 0.0000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.479832 meV Im[Sigma]= 272.241513 meV Z= 1.067673 lam= -0.063384 + E( 2 )= -7.5294 eV Re[Sigma]= -10.664442 meV Im[Sigma]= 204.787272 meV Z= 1.049227 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230261 meV Im[Sigma]= 244.746510 meV Z= 1.037374 lam= -0.036028 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813928 meV Im[Sigma]= 320.509766 meV Z= 1.089642 lam= -0.082267 + ------------------------------------------------------------------- + + + ik = 184 coord.: 0.8333333 0.0000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.289099 meV Im[Sigma]= 298.338312 meV Z= 1.078728 lam= -0.072982 + E( 2 )= -8.4181 eV Re[Sigma]= -27.519873 meV Im[Sigma]= 148.146409 meV Z= 1.002909 lam= -0.002901 + E( 3 )= -2.9817 eV Re[Sigma]= 42.210356 meV Im[Sigma]= 291.976648 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.522095 meV Im[Sigma]= 336.562899 meV Z= 1.099955 lam= -0.090872 + ------------------------------------------------------------------- + + + ik = 185 coord.: 0.8333333 0.0000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041136 meV Im[Sigma]= 177.314866 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021960 meV Im[Sigma]= 199.329951 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053464 meV Im[Sigma]= 357.696641 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804025 meV Im[Sigma]= 350.595411 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 186 coord.: 0.8333333 0.0000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339317 meV Im[Sigma]= 97.846690 meV Z= 0.995803 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.771611 meV Im[Sigma]= 380.346822 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.574733 meV Im[Sigma]= 288.244607 meV Z= 1.062949 lam= -0.059222 + E( 4 )= -1.1893 eV Re[Sigma]= 203.676919 meV Im[Sigma]= 289.716425 meV Z= 1.063325 lam= -0.059554 + ------------------------------------------------------------------- + + + ik = 187 coord.: 0.8333333 0.1666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.952252 meV Im[Sigma]= 147.989169 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.982524 meV Im[Sigma]= 242.987356 meV Z= 1.019647 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297422 meV Im[Sigma]= 350.703051 meV Z= 1.103681 lam= -0.093941 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007567 meV Im[Sigma]= 185.539998 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 188 coord.: 0.8333333 0.1666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.041132 meV Im[Sigma]= 177.314863 meV Z= 1.025202 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021970 meV Im[Sigma]= 199.329969 meV Z= 1.025964 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.053464 meV Im[Sigma]= 357.696642 meV Z= 1.114819 lam= -0.102994 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804026 meV Im[Sigma]= 350.595412 meV Z= 1.110136 lam= -0.099210 + ------------------------------------------------------------------- + + + ik = 189 coord.: 0.8333333 0.1666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.935854 meV Im[Sigma]= 290.139384 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086590 meV Im[Sigma]= 150.056163 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823022 meV Im[Sigma]= 188.968530 meV Z= 1.019061 lam= -0.018705 + E( 4 )= -2.3570 eV Re[Sigma]= 83.419590 meV Im[Sigma]= 335.162804 meV Z= 1.094810 lam= -0.086600 + ------------------------------------------------------------------- + + + ik = 190 coord.: 0.8333333 0.1666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.875202 meV Im[Sigma]= 234.984801 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902781 meV Im[Sigma]= 203.482060 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650284 meV Im[Sigma]= 171.160945 meV Z= 1.016844 lam= -0.016565 + E( 4 )= -3.1301 eV Re[Sigma]= 42.009700 meV Im[Sigma]= 255.810290 meV Z= 1.049064 lam= -0.046769 + ------------------------------------------------------------------- + + + ik = 191 coord.: 0.8333333 0.1666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294683 meV Im[Sigma]= 285.688362 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061620 meV Im[Sigma]= 148.203647 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428581 meV Im[Sigma]= 187.981126 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932337 meV Im[Sigma]= 337.074224 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 192 coord.: 0.8333333 0.1666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047898 meV Im[Sigma]= 175.367698 meV Z= 1.024656 lam= -0.024063 + E( 2 )= -5.0893 eV Re[Sigma]= -22.701341 meV Im[Sigma]= 195.270195 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.868894 meV Im[Sigma]= 360.047249 meV Z= 1.116202 lam= -0.104105 + E( 4 )= -1.7453 eV Re[Sigma]= 147.323242 meV Im[Sigma]= 350.521875 meV Z= 1.110208 lam= -0.099268 + ------------------------------------------------------------------- + + + ik = 193 coord.: 0.8333333 0.3333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.877571 meV Im[Sigma]= 263.994905 meV Z= 1.064099 lam= -0.060238 + E( 2 )= -7.5294 eV Re[Sigma]= -10.789346 meV Im[Sigma]= 199.125049 meV Z= 1.047637 lam= -0.045471 + E( 3 )= -3.4617 eV Re[Sigma]= 25.269176 meV Im[Sigma]= 246.342576 meV Z= 1.037337 lam= -0.035994 + E( 4 )= -1.4850 eV Re[Sigma]= 167.275055 meV Im[Sigma]= 322.677860 meV Z= 1.090636 lam= -0.083104 + ------------------------------------------------------------------- + + + ik = 194 coord.: 0.8333333 0.3333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.294682 meV Im[Sigma]= 285.688351 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061629 meV Im[Sigma]= 148.203657 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.428573 meV Im[Sigma]= 187.981139 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.932352 meV Im[Sigma]= 337.074254 meV Z= 1.095468 lam= -0.087148 + ------------------------------------------------------------------- + + + ik = 195 coord.: 0.8333333 0.3333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251760 meV Im[Sigma]= 270.915176 meV Z= 1.050658 lam= -0.048215 + E( 2 )= -7.3701 eV Re[Sigma]= -20.054349 meV Im[Sigma]= 193.371034 meV Z= 1.037395 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.373771 meV Im[Sigma]= 179.515750 meV Z= 1.019697 lam= -0.019316 + E( 4 )= -3.4814 eV Re[Sigma]= 24.492292 meV Im[Sigma]= 222.499535 meV Z= 1.031845 lam= -0.030862 + ------------------------------------------------------------------- + + + ik = 196 coord.: 0.8333333 0.3333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212581 meV Im[Sigma]= 154.377801 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.061050 meV Im[Sigma]= 191.378999 meV Z= 1.045113 lam= -0.043166 + E( 3 )= -5.4004 eV Re[Sigma]= 4.490743 meV Im[Sigma]= 147.532894 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360856 meV Im[Sigma]= 176.003060 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 197 coord.: 0.8333333 0.3333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518864 meV Im[Sigma]= 230.831332 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312928 meV Im[Sigma]= 196.831221 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480108 meV Im[Sigma]= 169.159128 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907367 meV Im[Sigma]= 257.594013 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 198 coord.: 0.8333333 0.3333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.929804 meV Im[Sigma]= 289.845696 meV Z= 1.074754 lam= -0.069554 + E( 2 )= -8.4181 eV Re[Sigma]= -24.131994 meV Im[Sigma]= 141.910648 meV Z= 1.001587 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.421992 meV Im[Sigma]= 292.832570 meV Z= 1.060071 lam= -0.056667 + E( 4 )= -2.2693 eV Re[Sigma]= 91.267756 meV Im[Sigma]= 336.778453 meV Z= 1.099797 lam= -0.090742 + ------------------------------------------------------------------- + + + ik = 199 coord.: 0.8333333 0.5000000 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -136.932486 meV Im[Sigma]= 289.844008 meV Z= 1.074752 lam= -0.069553 + E( 2 )= -8.4181 eV Re[Sigma]= -24.130873 meV Im[Sigma]= 141.909758 meV Z= 1.001588 lam= -0.001585 + E( 3 )= -2.9817 eV Re[Sigma]= 41.419501 meV Im[Sigma]= 292.832504 meV Z= 1.060072 lam= -0.056668 + E( 4 )= -2.2693 eV Re[Sigma]= 91.265966 meV Im[Sigma]= 336.780379 meV Z= 1.099799 lam= -0.090743 + ------------------------------------------------------------------- + + + ik = 200 coord.: 0.8333333 0.5000000 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -85.518883 meV Im[Sigma]= 230.831331 meV Z= 1.041875 lam= -0.040192 + E( 2 )= -7.9088 eV Re[Sigma]= -30.312917 meV Im[Sigma]= 196.831221 meV Z= 1.043063 lam= -0.041285 + E( 3 )= -5.2372 eV Re[Sigma]= -2.480125 meV Im[Sigma]= 169.159150 meV Z= 1.015382 lam= -0.015149 + E( 4 )= -3.1301 eV Re[Sigma]= 42.907371 meV Im[Sigma]= 257.594022 meV Z= 1.048651 lam= -0.046394 + ------------------------------------------------------------------- + + + ik = 201 coord.: 0.8333333 0.5000000 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -10.5169 eV Re[Sigma]= -75.212858 meV Im[Sigma]= 154.378037 meV Z= 0.986410 lam= 0.013777 + E( 2 )= -7.6803 eV Re[Sigma]= -41.060781 meV Im[Sigma]= 191.380413 meV Z= 1.045114 lam= -0.043167 + E( 3 )= -5.4004 eV Re[Sigma]= 4.491066 meV Im[Sigma]= 147.532126 meV Z= 1.005100 lam= -0.005074 + E( 4 )= -4.2518 eV Re[Sigma]= 34.360881 meV Im[Sigma]= 176.001318 meV Z= 1.013549 lam= -0.013368 + ------------------------------------------------------------------- + + + ik = 202 coord.: 0.8333333 0.5000000 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -11.4343 eV Re[Sigma]= -93.251117 meV Im[Sigma]= 270.916720 meV Z= 1.050658 lam= -0.048216 + E( 2 )= -7.3701 eV Re[Sigma]= -20.055693 meV Im[Sigma]= 193.370779 meV Z= 1.037394 lam= -0.036047 + E( 3 )= -4.6413 eV Re[Sigma]= 15.374272 meV Im[Sigma]= 179.517883 meV Z= 1.019697 lam= -0.019317 + E( 4 )= -3.4814 eV Re[Sigma]= 24.493695 meV Im[Sigma]= 222.501490 meV Z= 1.031847 lam= -0.030864 + ------------------------------------------------------------------- + + + ik = 203 coord.: 0.8333333 0.5000000 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295145 meV Im[Sigma]= 285.688708 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061773 meV Im[Sigma]= 148.204262 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429117 meV Im[Sigma]= 187.980679 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933390 meV Im[Sigma]= 337.075487 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 204 coord.: 0.8333333 0.5000000 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -170.879839 meV Im[Sigma]= 263.993017 meV Z= 1.064098 lam= -0.060237 + E( 2 )= -7.5294 eV Re[Sigma]= -10.788175 meV Im[Sigma]= 199.121573 meV Z= 1.047636 lam= -0.045470 + E( 3 )= -3.4617 eV Re[Sigma]= 25.268812 meV Im[Sigma]= 246.341094 meV Z= 1.037336 lam= -0.035992 + E( 4 )= -1.4850 eV Re[Sigma]= 167.274299 meV Im[Sigma]= 322.679549 meV Z= 1.090637 lam= -0.083105 + ------------------------------------------------------------------- + + + ik = 205 coord.: 0.8333333 0.6666667 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -201.047961 meV Im[Sigma]= 175.366409 meV Z= 1.024655 lam= -0.024062 + E( 2 )= -5.0893 eV Re[Sigma]= -22.700369 meV Im[Sigma]= 195.269968 meV Z= 1.024937 lam= -0.024330 + E( 3 )= -1.9911 eV Re[Sigma]= 122.865511 meV Im[Sigma]= 360.052925 meV Z= 1.116205 lam= -0.104107 + E( 4 )= -1.7453 eV Re[Sigma]= 147.322864 meV Im[Sigma]= 350.524846 meV Z= 1.110210 lam= -0.099270 + ------------------------------------------------------------------- + + + ik = 206 coord.: 0.8333333 0.6666667 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.295141 meV Im[Sigma]= 285.688704 meV Z= 1.079969 lam= -0.074048 + E( 2 )= -6.5385 eV Re[Sigma]= -20.061771 meV Im[Sigma]= 148.204268 meV Z= 0.994395 lam= 0.005637 + E( 3 )= -4.4503 eV Re[Sigma]= 16.429115 meV Im[Sigma]= 187.980666 meV Z= 1.018538 lam= -0.018201 + E( 4 )= -2.3570 eV Re[Sigma]= 82.933384 meV Im[Sigma]= 337.075481 meV Z= 1.095469 lam= -0.087149 + ------------------------------------------------------------------- + + + ik = 207 coord.: 0.8333333 0.6666667 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -11.0077 eV Re[Sigma]= -82.874870 meV Im[Sigma]= 234.985934 meV Z= 1.043561 lam= -0.041743 + E( 2 )= -7.9088 eV Re[Sigma]= -29.902672 meV Im[Sigma]= 203.481546 meV Z= 1.045547 lam= -0.043563 + E( 3 )= -5.2372 eV Re[Sigma]= -1.650418 meV Im[Sigma]= 171.161975 meV Z= 1.016845 lam= -0.016566 + E( 4 )= -3.1301 eV Re[Sigma]= 42.011099 meV Im[Sigma]= 255.811715 meV Z= 1.049065 lam= -0.046770 + ------------------------------------------------------------------- + + + ik = 208 coord.: 0.8333333 0.6666667 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.2739 eV Re[Sigma]= -148.936144 meV Im[Sigma]= 290.139541 meV Z= 1.081656 lam= -0.075491 + E( 2 )= -6.5385 eV Re[Sigma]= -18.086575 meV Im[Sigma]= 150.056482 meV Z= 0.995071 lam= 0.004953 + E( 3 )= -4.4503 eV Re[Sigma]= 15.823023 meV Im[Sigma]= 188.967395 meV Z= 1.019061 lam= -0.018704 + E( 4 )= -2.3570 eV Re[Sigma]= 83.420466 meV Im[Sigma]= 335.161436 meV Z= 1.094809 lam= -0.086599 + ------------------------------------------------------------------- + + + ik = 209 coord.: 0.8333333 0.6666667 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040693 meV Im[Sigma]= 177.315629 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021435 meV Im[Sigma]= 199.331110 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056287 meV Im[Sigma]= 357.687149 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804940 meV Im[Sigma]= 350.591827 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 210 coord.: 0.8333333 0.6666667 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -215.951817 meV Im[Sigma]= 147.989454 meV Z= 1.009036 lam= -0.008955 + E( 2 )= -4.0806 eV Re[Sigma]= -9.980888 meV Im[Sigma]= 242.987525 meV Z= 1.019648 lam= -0.019269 + E( 3 )= -2.2746 eV Re[Sigma]= 97.297710 meV Im[Sigma]= 350.700200 meV Z= 1.103680 lam= -0.093940 + E( 4 )= -0.6189 eV Re[Sigma]= 224.007515 meV Im[Sigma]= 185.540527 meV Z= 1.017490 lam= -0.017189 + ------------------------------------------------------------------- + + + ik = 211 coord.: 0.8333333 0.8333333 0.0000000 + ------------------------------------------------------------------- + E( 1 )= -15.1744 eV Re[Sigma]= -223.339145 meV Im[Sigma]= 97.847191 meV Z= 0.995804 lam= 0.004214 + E( 2 )= -1.7543 eV Re[Sigma]= 153.770992 meV Im[Sigma]= 380.347025 meV Z= 1.124385 lam= -0.110625 + E( 3 )= -1.1893 eV Re[Sigma]= 203.578938 meV Im[Sigma]= 288.311600 meV Z= 1.062966 lam= -0.059236 + E( 4 )= -1.1893 eV Re[Sigma]= 203.671942 meV Im[Sigma]= 289.647179 meV Z= 1.063308 lam= -0.059539 + ------------------------------------------------------------------- + + + ik = 212 coord.: 0.8333333 0.8333333 0.1666667 + ------------------------------------------------------------------- + E( 1 )= -13.8262 eV Re[Sigma]= -202.040690 meV Im[Sigma]= 177.315630 meV Z= 1.025203 lam= -0.024583 + E( 2 )= -5.0893 eV Re[Sigma]= -21.021436 meV Im[Sigma]= 199.331111 meV Z= 1.025965 lam= -0.025307 + E( 3 )= -1.9911 eV Re[Sigma]= 123.056282 meV Im[Sigma]= 357.687146 meV Z= 1.114815 lam= -0.102990 + E( 4 )= -1.7453 eV Re[Sigma]= 147.804926 meV Im[Sigma]= 350.591802 meV Z= 1.110133 lam= -0.099207 + ------------------------------------------------------------------- + + + ik = 213 coord.: 0.8333333 0.8333333 0.3333333 + ------------------------------------------------------------------- + E( 1 )= -12.1268 eV Re[Sigma]= -137.286675 meV Im[Sigma]= 298.340949 meV Z= 1.078730 lam= -0.072984 + E( 2 )= -8.4181 eV Re[Sigma]= -27.520392 meV Im[Sigma]= 148.145788 meV Z= 1.002908 lam= -0.002900 + E( 3 )= -2.9817 eV Re[Sigma]= 42.213097 meV Im[Sigma]= 291.978318 meV Z= 1.060462 lam= -0.057015 + E( 4 )= -2.2693 eV Re[Sigma]= 89.524186 meV Im[Sigma]= 336.559960 meV Z= 1.099954 lam= -0.090871 + ------------------------------------------------------------------- + + + ik = 214 coord.: 0.8333333 0.8333333 0.5000000 + ------------------------------------------------------------------- + E( 1 )= -12.5779 eV Re[Sigma]= -172.482302 meV Im[Sigma]= 272.239658 meV Z= 1.067672 lam= -0.063383 + E( 2 )= -7.5294 eV Re[Sigma]= -10.662992 meV Im[Sigma]= 204.784487 meV Z= 1.049226 lam= -0.046917 + E( 3 )= -3.4617 eV Re[Sigma]= 26.230543 meV Im[Sigma]= 244.747256 meV Z= 1.037374 lam= -0.036027 + E( 4 )= -1.4850 eV Re[Sigma]= 167.813464 meV Im[Sigma]= 320.510191 meV Z= 1.089642 lam= -0.082268 + ------------------------------------------------------------------- + + + ik = 215 coord.: 0.8333333 0.8333333 0.6666667 + ------------------------------------------------------------------- + E( 1 )= -14.3745 eV Re[Sigma]= -217.811963 meV Im[Sigma]= 150.896665 meV Z= 1.010168 lam= -0.010065 + E( 2 )= -4.0806 eV Re[Sigma]= -7.445623 meV Im[Sigma]= 243.590986 meV Z= 1.019500 lam= -0.019127 + E( 3 )= -2.2746 eV Re[Sigma]= 96.587921 meV Im[Sigma]= 352.916619 meV Z= 1.105509 lam= -0.095439 + E( 4 )= -0.6189 eV Re[Sigma]= 224.316909 meV Im[Sigma]= 182.010545 meV Z= 1.015446 lam= -0.015211 + ------------------------------------------------------------------- + + + ik = 216 coord.: 0.8333333 0.8333333 0.8333333 + ------------------------------------------------------------------- + E( 1 )= -15.3226 eV Re[Sigma]= -223.995384 meV Im[Sigma]= 87.929004 meV Z= 0.995273 lam= 0.004750 + E( 2 )= -2.2204 eV Re[Sigma]= 101.013404 meV Im[Sigma]= 392.552878 meV Z= 1.122729 lam= -0.109313 + E( 3 )= -0.6014 eV Re[Sigma]= 228.605939 meV Im[Sigma]= 176.974451 meV Z= 1.012250 lam= -0.012102 + E( 4 )= -0.6014 eV Re[Sigma]= 230.423200 meV Im[Sigma]= 185.038358 meV Z= 1.015796 lam= -0.015551 + ------------------------------------------------------------------- + + 1 1 -15.7777 -224.1439 57.1475 0.9811 0.0193 + 2 1 -15.3226 -223.9954 87.9290 0.9953 0.0047 + 3 1 -13.6846 -197.6642 180.5685 1.0197 -0.0193 + 4 1 -12.4659 -158.5895 282.9951 1.0807 -0.0747 + 5 1 -13.6846 -197.6656 180.5640 1.0197 -0.0193 + 6 1 -15.3226 -223.9955 87.9285 0.9953 0.0048 + 7 1 -15.3226 -222.7957 87.8153 0.9956 0.0044 + 8 1 -15.1744 -223.3393 97.8467 0.9958 0.0042 + 9 1 -13.8262 -202.7591 178.9508 1.0263 -0.0256 + 10 1 -12.1268 -136.4250 299.4885 1.0793 -0.0735 + 11 1 -12.5779 -172.0738 268.8327 1.0665 -0.0624 + 12 1 -14.3745 -215.9523 147.9892 1.0090 -0.0090 + 13 1 -13.6846 -195.5607 177.0089 1.0190 -0.0186 + 14 1 -13.8262 -201.0479 175.3677 1.0247 -0.0241 + 15 1 -12.9694 -183.0211 231.2042 1.0233 -0.0228 + 16 1 -11.4343 -92.7991 271.2990 1.0512 -0.0487 + 17 1 -11.0219 -83.0476 240.2384 1.0470 -0.0449 + 18 1 -12.5779 -170.8776 263.9949 1.0641 -0.0602 + 19 1 -12.4659 -157.1537 271.5539 1.0743 -0.0691 + 20 1 -12.1268 -136.9298 289.8457 1.0748 -0.0696 + 21 1 -11.4343 -93.8992 267.5502 1.0498 -0.0474 + 22 1 -11.1466 -66.9988 238.9344 1.0483 -0.0461 + 23 1 -11.4343 -93.8999 267.5504 1.0498 -0.0474 + 24 1 -12.1268 -136.9325 289.8440 1.0748 -0.0696 + 25 1 -13.6846 -195.5617 177.0049 1.0190 -0.0186 + 26 1 -12.5779 -170.8798 263.9930 1.0641 -0.0602 + 27 1 -11.0219 -83.0472 240.2396 1.0470 -0.0449 + 28 1 -11.4343 -92.8004 271.2999 1.0512 -0.0487 + 29 1 -12.9694 -183.0217 231.2036 1.0233 -0.0228 + 30 1 -13.8262 -201.0480 175.3664 1.0247 -0.0241 + 31 1 -15.3226 -222.7957 87.8159 0.9956 0.0044 + 32 1 -14.3745 -215.9518 147.9895 1.0090 -0.0090 + 33 1 -12.5779 -172.0725 268.8347 1.0665 -0.0624 + 34 1 -12.1268 -136.4283 299.4878 1.0793 -0.0735 + 35 1 -13.8262 -202.7597 178.9490 1.0263 -0.0256 + 36 1 -15.1744 -223.3391 97.8472 0.9958 0.0042 + 37 1 -15.3226 -223.9954 87.9290 0.9953 0.0047 + 38 1 -15.1744 -223.3391 97.8472 0.9958 0.0042 + 39 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 40 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 41 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 42 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 43 1 -15.1744 -223.3393 97.8467 0.9958 0.0042 + 44 1 -15.3226 -223.9955 87.9285 0.9953 0.0048 + 45 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 46 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 47 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 48 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 49 1 -13.8262 -201.0479 175.3677 1.0247 -0.0241 + 50 1 -14.3745 -215.9523 147.9892 1.0090 -0.0090 + 51 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 52 1 -12.2739 -148.9358 290.1394 1.0817 -0.0755 + 53 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 54 1 -12.2739 -148.2947 285.6884 1.0800 -0.0740 + 55 1 -12.1268 -136.9298 289.8457 1.0748 -0.0696 + 56 1 -12.5779 -170.8776 263.9949 1.0641 -0.0602 + 57 1 -12.2739 -148.2947 285.6884 1.0800 -0.0740 + 58 1 -11.4343 -93.2517 270.9152 1.0507 -0.0482 + 59 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 60 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 61 1 -12.5779 -170.8798 263.9930 1.0641 -0.0602 + 62 1 -12.1268 -136.9325 289.8440 1.0748 -0.0696 + 63 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 64 1 -10.5169 -75.2128 154.3780 0.9864 0.0138 + 65 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 66 1 -12.2739 -148.2951 285.6887 1.0800 -0.0740 + 67 1 -14.3745 -215.9518 147.9895 1.0090 -0.0090 + 68 1 -13.8262 -201.0480 175.3664 1.0247 -0.0241 + 69 1 -12.2739 -148.2951 285.6887 1.0800 -0.0740 + 70 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 71 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 72 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 73 1 -13.6846 -197.6642 180.5685 1.0197 -0.0193 + 74 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 75 1 -12.9694 -183.0217 231.2036 1.0233 -0.0228 + 76 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 77 1 -11.0219 -81.4202 247.2323 1.0504 -0.0480 + 78 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 79 1 -13.8262 -202.7591 178.9508 1.0263 -0.0256 + 80 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 81 1 -13.8262 -202.7597 178.9490 1.0263 -0.0256 + 82 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 83 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 84 1 -12.2739 -148.9358 290.1394 1.0817 -0.0755 + 85 1 -12.9694 -183.0211 231.2042 1.0233 -0.0228 + 86 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 87 1 -13.6846 -197.6656 180.5640 1.0197 -0.0193 + 88 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 89 1 -11.0219 -81.4203 247.2323 1.0504 -0.0480 + 90 1 -11.4343 -93.2518 270.9152 1.0507 -0.0482 + 91 1 -11.4343 -93.8992 267.5502 1.0498 -0.0474 + 92 1 -12.2739 -148.2947 285.6884 1.0800 -0.0740 + 93 1 -12.5779 -172.0738 268.8327 1.0665 -0.0624 + 94 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 95 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 96 1 -10.5169 -75.2129 154.3780 0.9864 0.0138 + 97 1 -11.0219 -83.0472 240.2396 1.0470 -0.0449 + 98 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 99 1 -11.0219 -83.0476 240.2384 1.0470 -0.0449 + 100 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 101 1 -11.0219 -81.4203 247.2323 1.0504 -0.0480 + 102 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 103 1 -12.5779 -172.0725 268.8347 1.0665 -0.0624 + 104 1 -12.2739 -148.2951 285.6887 1.0800 -0.0740 + 105 1 -11.4343 -93.8999 267.5503 1.0498 -0.0474 + 106 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 107 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 108 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 109 1 -12.4659 -158.5895 282.9951 1.0807 -0.0747 + 110 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 111 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 112 1 -11.1466 -66.9988 238.9344 1.0483 -0.0461 + 113 1 -11.4343 -93.2518 270.9152 1.0507 -0.0482 + 114 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 115 1 -12.1268 -136.4250 299.4885 1.0793 -0.0735 + 116 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 117 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 118 1 -11.4343 -92.8003 271.2999 1.0512 -0.0487 + 119 1 -10.5169 -75.2128 154.3780 0.9864 0.0138 + 120 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 121 1 -11.4343 -92.7991 271.2990 1.0512 -0.0487 + 122 1 -12.2739 -148.9359 290.1394 1.0817 -0.0755 + 123 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 124 1 -12.1268 -136.4283 299.4878 1.0793 -0.0735 + 125 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 126 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 127 1 -11.1466 -66.9988 238.9344 1.0483 -0.0461 + 128 1 -11.4343 -93.2518 270.9152 1.0507 -0.0482 + 129 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 130 1 -12.4659 -158.5895 282.9951 1.0807 -0.0747 + 131 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 132 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 133 1 -11.4343 -92.8004 271.2999 1.0512 -0.0487 + 134 1 -10.5169 -75.2128 154.3780 0.9864 0.0138 + 135 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 136 1 -12.1268 -136.4250 299.4885 1.0793 -0.0735 + 137 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 138 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 139 1 -12.1268 -136.4283 299.4878 1.0793 -0.0735 + 140 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 141 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 142 1 -11.4343 -92.7991 271.2990 1.0512 -0.0487 + 143 1 -12.2739 -148.9359 290.1394 1.0817 -0.0755 + 144 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 145 1 -13.6846 -197.6656 180.5640 1.0197 -0.0193 + 146 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 147 1 -11.0219 -81.4203 247.2323 1.0504 -0.0480 + 148 1 -11.4343 -93.2518 270.9152 1.0507 -0.0482 + 149 1 -12.9694 -183.0211 231.2042 1.0233 -0.0228 + 150 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 151 1 -12.5779 -172.0738 268.8327 1.0665 -0.0624 + 152 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 153 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 154 1 -10.5169 -75.2128 154.3780 0.9864 0.0138 + 155 1 -11.4343 -93.8992 267.5502 1.0498 -0.0474 + 156 1 -12.2739 -148.2947 285.6883 1.0800 -0.0740 + 157 1 -11.0219 -83.0476 240.2384 1.0470 -0.0449 + 158 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 159 1 -11.0219 -81.4203 247.2323 1.0504 -0.0480 + 160 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 161 1 -11.0219 -83.0472 240.2396 1.0470 -0.0449 + 162 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 163 1 -11.4343 -93.8999 267.5503 1.0498 -0.0474 + 164 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 165 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 166 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 167 1 -12.5779 -172.0725 268.8347 1.0665 -0.0624 + 168 1 -12.2739 -148.2952 285.6887 1.0800 -0.0740 + 169 1 -12.9694 -183.0217 231.2036 1.0233 -0.0228 + 170 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 171 1 -11.0219 -81.4203 247.2323 1.0504 -0.0480 + 172 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 173 1 -13.6846 -197.6642 180.5685 1.0197 -0.0193 + 174 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 175 1 -13.8262 -202.7597 178.9490 1.0263 -0.0256 + 176 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 177 1 -11.0077 -84.0526 237.8182 1.0453 -0.0434 + 178 1 -12.2739 -148.9359 290.1394 1.0817 -0.0755 + 179 1 -13.8262 -202.7591 178.9508 1.0263 -0.0256 + 180 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 181 1 -15.3226 -223.9955 87.9285 0.9953 0.0048 + 182 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 183 1 -12.5779 -172.4798 272.2415 1.0677 -0.0634 + 184 1 -12.1268 -137.2891 298.3383 1.0787 -0.0730 + 185 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 186 1 -15.1744 -223.3393 97.8467 0.9958 0.0042 + 187 1 -14.3745 -215.9523 147.9892 1.0090 -0.0090 + 188 1 -13.8262 -202.0411 177.3149 1.0252 -0.0246 + 189 1 -12.2739 -148.9359 290.1394 1.0817 -0.0755 + 190 1 -11.0077 -82.8752 234.9848 1.0436 -0.0417 + 191 1 -12.2739 -148.2947 285.6884 1.0800 -0.0740 + 192 1 -13.8262 -201.0479 175.3677 1.0247 -0.0241 + 193 1 -12.5779 -170.8776 263.9949 1.0641 -0.0602 + 194 1 -12.2739 -148.2947 285.6884 1.0800 -0.0740 + 195 1 -11.4343 -93.2518 270.9152 1.0507 -0.0482 + 196 1 -10.5169 -75.2126 154.3778 0.9864 0.0138 + 197 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 198 1 -12.1268 -136.9298 289.8457 1.0748 -0.0696 + 199 1 -12.1268 -136.9325 289.8440 1.0748 -0.0696 + 200 1 -11.0077 -85.5189 230.8313 1.0419 -0.0402 + 201 1 -10.5169 -75.2129 154.3780 0.9864 0.0138 + 202 1 -11.4343 -93.2511 270.9167 1.0507 -0.0482 + 203 1 -12.2739 -148.2951 285.6887 1.0800 -0.0740 + 204 1 -12.5779 -170.8798 263.9930 1.0641 -0.0602 + 205 1 -13.8262 -201.0480 175.3664 1.0247 -0.0241 + 206 1 -12.2739 -148.2951 285.6887 1.0800 -0.0740 + 207 1 -11.0077 -82.8749 234.9859 1.0436 -0.0417 + 208 1 -12.2739 -148.9361 290.1395 1.0817 -0.0755 + 209 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 210 1 -14.3745 -215.9518 147.9895 1.0090 -0.0090 + 211 1 -15.1744 -223.3391 97.8472 0.9958 0.0042 + 212 1 -13.8262 -202.0407 177.3156 1.0252 -0.0246 + 213 1 -12.1268 -137.2867 298.3409 1.0787 -0.0730 + 214 1 -12.5779 -172.4823 272.2397 1.0677 -0.0634 + 215 1 -14.3745 -217.8120 150.8967 1.0102 -0.0101 + 216 1 -15.3226 -223.9954 87.9290 0.9953 0.0047 + + 1 2 -0.3992 234.4441 146.2029 0.9988 0.0012 + 2 2 -2.2204 101.0134 392.5529 1.1227 -0.1093 + 3 2 -6.6106 -2.7246 146.3074 0.9940 0.0060 + 4 2 -9.2155 6.7291 63.7068 0.9519 0.0505 + 5 2 -6.6106 -2.7236 146.3033 0.9940 0.0060 + 6 2 -2.2204 101.0146 392.5418 1.1227 -0.1093 + 7 2 -2.2204 99.7196 391.3501 1.1216 -0.1084 + 8 2 -1.7543 153.7716 380.3469 1.1244 -0.1106 + 9 2 -5.0893 -20.9971 196.9915 1.0256 -0.0250 + 10 2 -8.4181 -25.2649 148.0739 1.0034 -0.0034 + 11 2 -7.5294 -12.4559 206.0390 1.0498 -0.0474 + 12 2 -4.0806 -9.9825 242.9874 1.0196 -0.0193 + 13 2 -6.6106 -3.7503 141.6108 0.9931 0.0069 + 14 2 -5.0893 -22.7013 195.2702 1.0249 -0.0243 + 15 2 -5.4186 -25.4586 176.2011 1.0112 -0.0111 + 16 2 -7.3701 -18.8496 192.5301 1.0374 -0.0360 + 17 2 -7.4953 -31.9762 215.0288 1.0524 -0.0498 + 18 2 -7.5294 -10.7893 199.1250 1.0476 -0.0455 + 19 2 -9.2155 9.5773 61.4150 0.9526 0.0497 + 20 2 -8.4181 -24.1320 141.9107 1.0016 -0.0016 + 21 2 -7.3701 -18.4574 188.7487 1.0361 -0.0348 + 22 2 -7.9488 -29.2859 175.8080 1.0309 -0.0300 + 23 2 -7.3701 -18.4573 188.7468 1.0361 -0.0348 + 24 2 -8.4181 -24.1309 141.9098 1.0016 -0.0016 + 25 2 -6.6106 -3.7485 141.6074 0.9931 0.0069 + 26 2 -7.5294 -10.7882 199.1216 1.0476 -0.0455 + 27 2 -7.4953 -31.9767 215.0309 1.0524 -0.0498 + 28 2 -7.3701 -18.8485 192.5315 1.0374 -0.0360 + 29 2 -5.4186 -25.4588 176.2018 1.0112 -0.0111 + 30 2 -5.0893 -22.7004 195.2700 1.0249 -0.0243 + 31 2 -2.2204 99.7209 391.3345 1.1216 -0.1084 + 32 2 -4.0806 -9.9809 242.9875 1.0196 -0.0193 + 33 2 -7.5294 -12.4573 206.0433 1.0498 -0.0474 + 34 2 -8.4181 -25.2640 148.0742 1.0034 -0.0034 + 35 2 -5.0893 -20.9970 196.9906 1.0256 -0.0250 + 36 2 -1.7543 153.7710 380.3470 1.1244 -0.1106 + 37 2 -2.2204 101.0134 392.5529 1.1227 -0.1093 + 38 2 -1.7543 153.7710 380.3470 1.1244 -0.1106 + 39 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 40 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 41 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 42 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 43 2 -1.7543 153.7716 380.3469 1.1244 -0.1106 + 44 2 -2.2204 101.0146 392.5418 1.1227 -0.1093 + 45 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 46 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 47 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 48 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 49 2 -5.0893 -22.7014 195.2702 1.0249 -0.0243 + 50 2 -4.0806 -9.9825 242.9874 1.0196 -0.0193 + 51 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 52 2 -6.5385 -18.0866 150.0562 0.9951 0.0050 + 53 2 -7.9088 -29.9028 203.4821 1.0455 -0.0436 + 54 2 -6.5385 -20.0616 148.2037 0.9944 0.0056 + 55 2 -8.4181 -24.1320 141.9107 1.0016 -0.0016 + 56 2 -7.5294 -10.7893 199.1250 1.0476 -0.0455 + 57 2 -6.5385 -20.0616 148.2036 0.9944 0.0056 + 58 2 -7.3701 -20.0544 193.3710 1.0374 -0.0360 + 59 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 60 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 61 2 -7.5294 -10.7882 199.1216 1.0476 -0.0455 + 62 2 -8.4181 -24.1309 141.9098 1.0016 -0.0016 + 63 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 64 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 65 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 66 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 67 2 -4.0806 -9.9809 242.9875 1.0196 -0.0193 + 68 2 -5.0893 -22.7004 195.2700 1.0249 -0.0243 + 69 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 70 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 71 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 72 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 73 2 -6.6106 -2.7246 146.3074 0.9940 0.0060 + 74 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 75 2 -5.4186 -25.4588 176.2018 1.0112 -0.0111 + 76 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 77 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 78 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 79 2 -5.0893 -20.9970 196.9915 1.0256 -0.0250 + 80 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 81 2 -5.0893 -20.9970 196.9906 1.0256 -0.0250 + 82 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 83 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 84 2 -6.5385 -18.0866 150.0562 0.9951 0.0050 + 85 2 -5.4186 -25.4586 176.2011 1.0112 -0.0111 + 86 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 87 2 -6.6106 -2.7236 146.3033 0.9940 0.0060 + 88 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 89 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 90 2 -7.3701 -20.0543 193.3710 1.0374 -0.0360 + 91 2 -7.3701 -18.4574 188.7487 1.0361 -0.0348 + 92 2 -6.5385 -20.0616 148.2037 0.9944 0.0056 + 93 2 -7.5294 -12.4559 206.0390 1.0498 -0.0474 + 94 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 95 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 96 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 97 2 -7.4953 -31.9767 215.0310 1.0524 -0.0498 + 98 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 99 2 -7.4953 -31.9762 215.0288 1.0524 -0.0498 + 100 2 -7.9088 -29.9028 203.4821 1.0455 -0.0436 + 101 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 102 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 103 2 -7.5294 -12.4573 206.0433 1.0498 -0.0474 + 104 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 105 2 -7.3701 -18.4573 188.7468 1.0361 -0.0348 + 106 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 107 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 108 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 109 2 -9.2155 6.7291 63.7068 0.9519 0.0505 + 110 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 111 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 112 2 -7.9488 -29.2859 175.8080 1.0309 -0.0300 + 113 2 -7.3701 -20.0543 193.3710 1.0374 -0.0360 + 114 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 115 2 -8.4181 -25.2649 148.0739 1.0034 -0.0034 + 116 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 117 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 118 2 -7.3701 -18.8485 192.5315 1.0374 -0.0360 + 119 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 120 2 -7.9088 -29.9028 203.4821 1.0455 -0.0436 + 121 2 -7.3701 -18.8496 192.5301 1.0374 -0.0360 + 122 2 -6.5385 -18.0866 150.0562 0.9951 0.0050 + 123 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 124 2 -8.4181 -25.2640 148.0742 1.0034 -0.0034 + 125 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 126 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 127 2 -7.9488 -29.2859 175.8080 1.0309 -0.0300 + 128 2 -7.3701 -20.0543 193.3710 1.0374 -0.0360 + 129 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 130 2 -9.2155 6.7291 63.7068 0.9519 0.0505 + 131 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 132 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 133 2 -7.3701 -18.8485 192.5315 1.0374 -0.0360 + 134 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 135 2 -7.9088 -29.9028 203.4820 1.0455 -0.0436 + 136 2 -8.4181 -25.2649 148.0739 1.0034 -0.0034 + 137 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 138 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 139 2 -8.4181 -25.2640 148.0742 1.0034 -0.0034 + 140 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 141 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 142 2 -7.3701 -18.8496 192.5301 1.0374 -0.0360 + 143 2 -6.5385 -18.0866 150.0561 0.9951 0.0050 + 144 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 145 2 -6.6106 -2.7236 146.3033 0.9940 0.0060 + 146 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 147 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 148 2 -7.3701 -20.0543 193.3710 1.0374 -0.0360 + 149 2 -5.4186 -25.4586 176.2011 1.0112 -0.0111 + 150 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 151 2 -7.5294 -12.4559 206.0390 1.0498 -0.0474 + 152 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 153 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 154 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 155 2 -7.3701 -18.4574 188.7487 1.0361 -0.0348 + 156 2 -6.5385 -20.0616 148.2036 0.9944 0.0056 + 157 2 -7.4953 -31.9762 215.0288 1.0524 -0.0498 + 158 2 -7.9088 -29.9028 203.4821 1.0455 -0.0436 + 159 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 160 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 161 2 -7.4953 -31.9767 215.0310 1.0524 -0.0498 + 162 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 163 2 -7.3701 -18.4573 188.7468 1.0361 -0.0348 + 164 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 165 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 166 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 167 2 -7.5294 -12.4573 206.0433 1.0498 -0.0474 + 168 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 169 2 -5.4186 -25.4588 176.2018 1.0112 -0.0111 + 170 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 171 2 -7.4953 -30.8226 219.3939 1.0535 -0.0508 + 172 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 173 2 -6.6106 -2.7246 146.3074 0.9940 0.0060 + 174 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 175 2 -5.0893 -20.9970 196.9906 1.0256 -0.0250 + 176 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 177 2 -7.9088 -32.3872 205.0911 1.0463 -0.0443 + 178 2 -6.5385 -18.0866 150.0561 0.9951 0.0050 + 179 2 -5.0893 -20.9970 196.9914 1.0256 -0.0250 + 180 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 181 2 -2.2204 101.0146 392.5418 1.1227 -0.1093 + 182 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 183 2 -7.5294 -10.6644 204.7873 1.0492 -0.0469 + 184 2 -8.4181 -27.5199 148.1464 1.0029 -0.0029 + 185 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 186 2 -1.7543 153.7716 380.3468 1.1244 -0.1106 + 187 2 -4.0806 -9.9825 242.9874 1.0196 -0.0193 + 188 2 -5.0893 -21.0220 199.3300 1.0260 -0.0253 + 189 2 -6.5385 -18.0866 150.0562 0.9951 0.0050 + 190 2 -7.9088 -29.9028 203.4821 1.0455 -0.0436 + 191 2 -6.5385 -20.0616 148.2036 0.9944 0.0056 + 192 2 -5.0893 -22.7013 195.2702 1.0249 -0.0243 + 193 2 -7.5294 -10.7893 199.1250 1.0476 -0.0455 + 194 2 -6.5385 -20.0616 148.2037 0.9944 0.0056 + 195 2 -7.3701 -20.0543 193.3710 1.0374 -0.0360 + 196 2 -7.6803 -41.0610 191.3790 1.0451 -0.0432 + 197 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 198 2 -8.4181 -24.1320 141.9106 1.0016 -0.0016 + 199 2 -8.4181 -24.1309 141.9098 1.0016 -0.0016 + 200 2 -7.9088 -30.3129 196.8312 1.0431 -0.0413 + 201 2 -7.6803 -41.0608 191.3804 1.0451 -0.0432 + 202 2 -7.3701 -20.0557 193.3708 1.0374 -0.0360 + 203 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 204 2 -7.5294 -10.7882 199.1216 1.0476 -0.0455 + 205 2 -5.0893 -22.7004 195.2700 1.0249 -0.0243 + 206 2 -6.5385 -20.0618 148.2043 0.9944 0.0056 + 207 2 -7.9088 -29.9027 203.4815 1.0455 -0.0436 + 208 2 -6.5385 -18.0866 150.0565 0.9951 0.0050 + 209 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 210 2 -4.0806 -9.9809 242.9875 1.0196 -0.0193 + 211 2 -1.7543 153.7710 380.3470 1.1244 -0.1106 + 212 2 -5.0893 -21.0214 199.3311 1.0260 -0.0253 + 213 2 -8.4181 -27.5204 148.1458 1.0029 -0.0029 + 214 2 -7.5294 -10.6630 204.7845 1.0492 -0.0469 + 215 2 -4.0806 -7.4456 243.5910 1.0195 -0.0191 + 216 2 -2.2204 101.0134 392.5529 1.1227 -0.1093 + + 1 3 -0.3992 234.1607 145.3284 0.9984 0.0016 + 2 3 -0.6014 229.4406 180.6782 1.0139 -0.0137 + 3 3 -1.2665 189.1312 291.2868 1.0684 -0.0640 + 4 3 -1.7294 141.4368 333.1428 1.1044 -0.0945 + 5 3 -1.2665 189.3864 293.9650 1.0695 -0.0650 + 6 3 -0.6014 229.2935 180.0233 1.0136 -0.0134 + 7 3 -0.6014 229.2725 183.9825 1.0157 -0.0154 + 8 3 -1.1893 203.6408 289.1962 1.0632 -0.0594 + 9 3 -1.9911 123.3599 356.0319 1.1140 -0.1023 + 10 3 -2.9817 42.1392 293.3480 1.0610 -0.0575 + 11 3 -3.4617 23.5682 242.5587 1.0369 -0.0356 + 12 3 -2.2746 97.2974 350.7031 1.1037 -0.0939 + 13 3 -1.2665 189.3804 294.9343 1.0694 -0.0649 + 14 3 -1.9911 122.8689 360.0473 1.1162 -0.1041 + 15 3 -3.0665 38.5458 275.8376 1.0563 -0.0533 + 16 3 -4.6413 14.8386 178.8530 1.0198 -0.0194 + 17 3 -6.1421 34.4451 126.2392 0.9864 0.0138 + 18 3 -3.4617 25.2692 246.3426 1.0373 -0.0360 + 19 3 -1.7294 140.9789 331.1519 1.1038 -0.0940 + 20 3 -2.9817 41.4220 292.8326 1.0601 -0.0567 + 21 3 -4.6413 16.5324 177.5869 1.0190 -0.0187 + 22 3 -4.1536 21.5778 173.6929 1.0097 -0.0096 + 23 3 -4.6413 16.5318 177.5863 1.0190 -0.0187 + 24 3 -2.9817 41.4195 292.8325 1.0601 -0.0567 + 25 3 -1.2665 189.3789 294.9399 1.0694 -0.0649 + 26 3 -3.4617 25.2688 246.3411 1.0373 -0.0360 + 27 3 -6.1421 34.4450 126.2392 0.9864 0.0138 + 28 3 -4.6413 14.8384 178.8486 1.0198 -0.0194 + 29 3 -3.0665 38.4161 275.8035 1.0562 -0.0533 + 30 3 -1.9911 122.8655 360.0529 1.1162 -0.1041 + 31 3 -0.6014 229.2737 183.9879 1.0157 -0.0154 + 32 3 -2.2746 97.2977 350.7002 1.1037 -0.0939 + 33 3 -3.4617 23.5703 242.5597 1.0369 -0.0356 + 34 3 -2.9817 42.1398 293.3476 1.0610 -0.0575 + 35 3 -1.9911 123.3580 356.0387 1.1140 -0.1023 + 36 3 -1.1893 203.6693 289.6089 1.0633 -0.0595 + 37 3 -0.6014 229.8272 182.3938 1.0146 -0.0144 + 38 3 -1.1893 203.6475 289.2966 1.0632 -0.0595 + 39 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 40 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 41 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 42 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 43 3 -1.1893 203.6891 289.8922 1.0634 -0.0596 + 44 3 -0.6014 229.6826 181.7503 1.0143 -0.0141 + 45 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 46 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 47 3 -2.9817 42.2104 291.9766 1.0605 -0.0570 + 48 3 -1.9911 123.0535 357.6967 1.1148 -0.1030 + 49 3 -1.9911 122.8689 360.0473 1.1162 -0.1041 + 50 3 -2.2746 97.2974 350.7031 1.1037 -0.0939 + 51 3 -1.9911 123.0535 357.6966 1.1148 -0.1030 + 52 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 53 3 -5.2372 -1.6503 171.1609 1.0168 -0.0166 + 54 3 -4.4503 16.4286 187.9811 1.0185 -0.0182 + 55 3 -2.9817 41.4220 292.8326 1.0601 -0.0567 + 56 3 -3.4617 25.2692 246.3426 1.0373 -0.0360 + 57 3 -4.4503 16.4286 187.9812 1.0185 -0.0182 + 58 3 -4.6413 15.3738 179.5158 1.0197 -0.0193 + 59 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 60 3 -5.2372 -2.4801 169.1592 1.0154 -0.0151 + 61 3 -3.4617 25.2688 246.3411 1.0373 -0.0360 + 62 3 -2.9817 41.4195 292.8325 1.0601 -0.0567 + 63 3 -5.2372 -2.4801 169.1591 1.0154 -0.0151 + 64 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 65 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 66 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 67 3 -2.2746 97.2977 350.7002 1.1037 -0.0939 + 68 3 -1.9911 122.8655 360.0529 1.1162 -0.1041 + 69 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 70 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 71 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 72 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 73 3 -1.2665 189.5745 295.9132 1.0703 -0.0657 + 74 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 75 3 -3.0665 38.2717 275.7668 1.0562 -0.0532 + 76 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 77 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 78 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 79 3 -1.9911 123.3599 356.0319 1.1140 -0.1023 + 80 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 81 3 -1.9911 123.3580 356.0387 1.1140 -0.1023 + 82 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 83 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 84 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 85 3 -3.0665 38.4931 275.8242 1.0563 -0.0533 + 86 3 -1.9911 123.0535 357.6967 1.1148 -0.1030 + 87 3 -1.2665 189.2629 292.6747 1.0690 -0.0645 + 88 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 89 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 90 3 -4.6413 15.3738 179.5158 1.0197 -0.0193 + 91 3 -4.6413 16.5324 177.5869 1.0190 -0.0187 + 92 3 -4.4503 16.4286 187.9812 1.0185 -0.0182 + 93 3 -3.4617 23.5682 242.5587 1.0369 -0.0356 + 94 3 -2.9817 42.2103 291.9767 1.0605 -0.0570 + 95 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 96 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 97 3 -6.1421 34.4450 126.2392 0.9864 0.0138 + 98 3 -5.2372 -2.4801 169.1591 1.0154 -0.0151 + 99 3 -6.1421 34.4451 126.2392 0.9864 0.0138 + 100 3 -5.2372 -1.6503 171.1609 1.0168 -0.0166 + 101 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 102 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 103 3 -3.4617 23.5703 242.5597 1.0369 -0.0356 + 104 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 105 3 -4.6413 16.5318 177.5862 1.0190 -0.0187 + 106 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 107 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 108 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 109 3 -1.7294 141.6413 333.7647 1.1047 -0.0948 + 110 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 111 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 112 3 -4.1536 23.5850 176.4263 1.0100 -0.0099 + 113 3 -4.6413 15.3738 179.5158 1.0197 -0.0193 + 114 3 -2.9817 42.2104 291.9766 1.0605 -0.0570 + 115 3 -2.9817 42.1392 293.3480 1.0610 -0.0575 + 116 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 117 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 118 3 -4.6413 14.8384 178.8486 1.0198 -0.0194 + 119 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 120 3 -5.2372 -1.6503 171.1609 1.0168 -0.0166 + 121 3 -4.6413 14.8386 178.8530 1.0198 -0.0194 + 122 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 123 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 124 3 -2.9817 42.1398 293.3476 1.0610 -0.0575 + 125 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 126 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 127 3 -4.1536 20.6283 172.3999 1.0096 -0.0095 + 128 3 -4.6413 15.3738 179.5158 1.0197 -0.0193 + 129 3 -2.9817 42.2104 291.9767 1.0605 -0.0570 + 130 3 -1.7294 141.9600 334.7342 1.1053 -0.0953 + 131 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 132 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 133 3 -4.6413 14.8384 178.8486 1.0198 -0.0194 + 134 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 135 3 -5.2372 -1.6503 171.1610 1.0168 -0.0166 + 136 3 -2.9817 42.1392 293.3481 1.0610 -0.0575 + 137 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 138 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 139 3 -2.9817 42.1398 293.3477 1.0610 -0.0575 + 140 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 141 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 142 3 -4.6413 14.8386 178.8530 1.0198 -0.0194 + 143 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 144 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 145 3 -1.2665 189.2212 292.2387 1.0688 -0.0644 + 146 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 147 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 148 3 -4.6413 15.3738 179.5158 1.0197 -0.0193 + 149 3 -3.0665 36.9999 275.4451 1.0561 -0.0531 + 150 3 -1.9911 123.0535 357.6966 1.1148 -0.1030 + 151 3 -3.4617 23.5682 242.5587 1.0369 -0.0356 + 152 3 -2.9817 42.2104 291.9766 1.0605 -0.0570 + 153 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 154 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 155 3 -4.6413 16.5324 177.5869 1.0190 -0.0187 + 156 3 -4.4503 16.4286 187.9811 1.0185 -0.0182 + 157 3 -6.1421 34.4451 126.2392 0.9864 0.0138 + 158 3 -5.2372 -1.6503 171.1609 1.0168 -0.0166 + 159 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 160 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 161 3 -6.1421 34.4450 126.2392 0.9864 0.0138 + 162 3 -5.2372 -2.4801 169.1591 1.0154 -0.0151 + 163 3 -4.6413 16.5318 177.5862 1.0190 -0.0187 + 164 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 165 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 166 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 167 3 -3.4617 23.5703 242.5597 1.0369 -0.0356 + 168 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 169 3 -3.0665 37.1210 275.4741 1.0561 -0.0531 + 170 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 171 3 -6.1421 33.6532 126.5053 0.9861 0.0141 + 172 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 173 3 -1.2665 189.1015 290.9776 1.0683 -0.0639 + 174 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 175 3 -1.9911 123.3580 356.0387 1.1140 -0.1023 + 176 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 177 3 -5.2372 -1.3959 170.0670 1.0161 -0.0158 + 178 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 179 3 -1.9911 123.3599 356.0319 1.1140 -0.1023 + 180 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 181 3 -0.6014 228.6002 176.9457 1.0122 -0.0121 + 182 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 183 3 -3.4617 26.2303 244.7465 1.0374 -0.0360 + 184 3 -2.9817 42.2104 291.9766 1.0605 -0.0570 + 185 3 -1.9911 123.0535 357.6966 1.1148 -0.1030 + 186 3 -1.1893 203.5747 288.2446 1.0629 -0.0592 + 187 3 -2.2746 97.2974 350.7031 1.1037 -0.0939 + 188 3 -1.9911 123.0535 357.6966 1.1148 -0.1030 + 189 3 -4.4503 15.8230 188.9685 1.0191 -0.0187 + 190 3 -5.2372 -1.6503 171.1609 1.0168 -0.0166 + 191 3 -4.4503 16.4286 187.9811 1.0185 -0.0182 + 192 3 -1.9911 122.8689 360.0472 1.1162 -0.1041 + 193 3 -3.4617 25.2692 246.3426 1.0373 -0.0360 + 194 3 -4.4503 16.4286 187.9811 1.0185 -0.0182 + 195 3 -4.6413 15.3738 179.5157 1.0197 -0.0193 + 196 3 -5.4004 4.4907 147.5329 1.0051 -0.0051 + 197 3 -5.2372 -2.4801 169.1591 1.0154 -0.0151 + 198 3 -2.9817 41.4220 292.8326 1.0601 -0.0567 + 199 3 -2.9817 41.4195 292.8325 1.0601 -0.0567 + 200 3 -5.2372 -2.4801 169.1591 1.0154 -0.0151 + 201 3 -5.4004 4.4911 147.5321 1.0051 -0.0051 + 202 3 -4.6413 15.3743 179.5179 1.0197 -0.0193 + 203 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 204 3 -3.4617 25.2688 246.3411 1.0373 -0.0360 + 205 3 -1.9911 122.8655 360.0529 1.1162 -0.1041 + 206 3 -4.4503 16.4291 187.9807 1.0185 -0.0182 + 207 3 -5.2372 -1.6504 171.1620 1.0168 -0.0166 + 208 3 -4.4503 15.8230 188.9674 1.0191 -0.0187 + 209 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 210 3 -2.2746 97.2977 350.7002 1.1037 -0.0939 + 211 3 -1.1893 203.5789 288.3116 1.0630 -0.0592 + 212 3 -1.9911 123.0563 357.6871 1.1148 -0.1030 + 213 3 -2.9817 42.2131 291.9783 1.0605 -0.0570 + 214 3 -3.4617 26.2305 244.7473 1.0374 -0.0360 + 215 3 -2.2746 96.5879 352.9166 1.1055 -0.0954 + 216 3 -0.6014 228.6059 176.9745 1.0123 -0.0121 + + 1 4 -0.3992 234.9885 147.8829 0.9995 0.0005 + 2 4 -0.6014 229.5885 181.3346 1.0142 -0.0140 + 3 4 -1.2665 189.5054 295.1918 1.0700 -0.0655 + 4 4 -1.7294 140.8217 331.2716 1.1034 -0.0937 + 5 4 -1.2665 189.2485 292.5247 1.0689 -0.0645 + 6 4 -0.6014 229.7386 181.9988 1.0145 -0.0143 + 7 4 -0.6014 229.2725 183.9825 1.0157 -0.0154 + 8 4 -1.1893 203.6108 288.7648 1.0631 -0.0593 + 9 4 -1.7453 148.6764 348.1129 1.1093 -0.0985 + 10 4 -2.2693 91.5133 333.2887 1.0981 -0.0893 + 11 4 -1.4850 166.7517 318.6886 1.0891 -0.0818 + 12 4 -0.6189 224.0076 185.5400 1.0175 -0.0172 + 13 4 -1.2665 189.3804 294.9343 1.0694 -0.0649 + 14 4 -1.7453 147.3233 350.5219 1.1102 -0.0993 + 15 4 -3.0665 37.1694 275.4881 1.0561 -0.0531 + 16 4 -3.4814 26.5786 225.1841 1.0333 -0.0323 + 17 4 -2.6245 63.2602 314.8196 1.0738 -0.0687 + 18 4 -1.4850 167.2750 322.6778 1.0906 -0.0831 + 19 4 -1.7294 140.9789 331.1518 1.1038 -0.0940 + 20 4 -2.2693 91.2678 336.7785 1.0998 -0.0907 + 21 4 -3.4814 27.7362 225.0081 1.0320 -0.0310 + 22 4 -4.1536 22.6599 175.1665 1.0099 -0.0098 + 23 4 -3.4814 27.7341 225.0053 1.0320 -0.0310 + 24 4 -2.2693 91.2660 336.7804 1.0998 -0.0907 + 25 4 -1.2665 189.3789 294.9399 1.0694 -0.0649 + 26 4 -1.4850 167.2743 322.6796 1.0906 -0.0831 + 27 4 -2.6245 63.2607 314.8207 1.0738 -0.0687 + 28 4 -3.4814 26.5772 225.1801 1.0333 -0.0323 + 29 4 -3.0665 37.2992 275.5194 1.0561 -0.0531 + 30 4 -1.7453 147.3229 350.5248 1.1102 -0.0993 + 31 4 -0.6014 229.2737 183.9878 1.0157 -0.0154 + 32 4 -0.6189 224.0075 185.5405 1.0175 -0.0172 + 33 4 -1.4850 166.7533 318.6858 1.0891 -0.0818 + 34 4 -2.2693 91.5128 333.2900 1.0981 -0.0893 + 35 4 -1.7453 148.6767 348.1138 1.1093 -0.0985 + 36 4 -1.1893 203.5816 288.3499 1.0630 -0.0592 + 37 4 -0.6014 229.2019 179.6191 1.0134 -0.0132 + 38 4 -1.1893 203.6034 288.6622 1.0631 -0.0593 + 39 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 40 4 -2.2693 89.5242 336.5599 1.1000 -0.0909 + 41 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 42 4 -0.6189 224.3169 182.0106 1.0154 -0.0152 + 43 4 -1.1893 203.5625 288.0688 1.0629 -0.0592 + 44 4 -0.6014 229.3495 180.2718 1.0137 -0.0135 + 45 4 -0.6189 224.3169 182.0106 1.0154 -0.0152 + 46 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 47 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 48 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 49 4 -1.7453 147.3233 350.5219 1.1102 -0.0993 + 50 4 -0.6189 224.0076 185.5400 1.0175 -0.0172 + 51 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 52 4 -2.3570 83.4196 335.1629 1.0948 -0.0866 + 53 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 54 4 -2.3570 82.9323 337.0742 1.0955 -0.0871 + 55 4 -2.2693 91.2678 336.7785 1.0998 -0.0907 + 56 4 -1.4850 167.2751 322.6779 1.0906 -0.0831 + 57 4 -2.3570 82.9324 337.0743 1.0955 -0.0871 + 58 4 -3.4814 24.4923 222.4995 1.0318 -0.0309 + 59 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 60 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 61 4 -1.4850 167.2743 322.6796 1.0906 -0.0831 + 62 4 -2.2693 91.2660 336.7804 1.0998 -0.0907 + 63 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 64 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 65 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 66 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 67 4 -0.6189 224.0075 185.5405 1.0175 -0.0172 + 68 4 -1.7453 147.3229 350.5248 1.1102 -0.0993 + 69 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 70 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 71 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 72 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 73 4 -1.2665 189.0620 290.5654 1.0681 -0.0637 + 74 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 75 4 -3.0665 37.4436 275.5561 1.0561 -0.0532 + 76 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 77 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 78 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 79 4 -1.7453 148.6764 348.1129 1.1093 -0.0985 + 80 4 -0.6189 224.3169 182.0106 1.0154 -0.0152 + 81 4 -1.7453 148.6767 348.1138 1.1093 -0.0985 + 82 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 83 4 -3.1301 40.3000 255.3186 1.0495 -0.0472 + 84 4 -2.3570 83.4196 335.1628 1.0948 -0.0866 + 85 4 -3.0665 37.2220 275.5016 1.0561 -0.0531 + 86 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 87 4 -1.2665 189.3721 293.8150 1.0695 -0.0649 + 88 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 89 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 90 4 -3.4814 24.4923 222.4996 1.0318 -0.0309 + 91 4 -3.4814 27.7362 225.0081 1.0320 -0.0310 + 92 4 -2.3570 82.9323 337.0743 1.0955 -0.0871 + 93 4 -1.4850 166.7517 318.6886 1.0891 -0.0818 + 94 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 95 4 -3.1301 40.3000 255.3187 1.0495 -0.0472 + 96 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 97 4 -2.6245 63.2607 314.8207 1.0738 -0.0687 + 98 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 99 4 -2.6245 63.2602 314.8196 1.0738 -0.0687 + 100 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 101 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 102 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 103 4 -1.4850 166.7533 318.6858 1.0891 -0.0818 + 104 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 105 4 -3.4814 27.7341 225.0053 1.0320 -0.0310 + 106 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 107 4 -3.1301 40.2999 255.3186 1.0495 -0.0472 + 108 4 -2.2693 89.5242 336.5600 1.1000 -0.0909 + 109 4 -1.7294 140.6173 330.6497 1.1030 -0.0934 + 110 4 -2.2693 89.5242 336.5599 1.1000 -0.0909 + 111 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 112 4 -4.1536 20.6526 172.4330 1.0096 -0.0095 + 113 4 -3.4814 24.4923 222.4995 1.0318 -0.0309 + 114 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 115 4 -2.2693 91.5133 333.2887 1.0981 -0.0893 + 116 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 117 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 118 4 -3.4814 26.5772 225.1800 1.0333 -0.0323 + 119 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 120 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 121 4 -3.4814 26.5786 225.1841 1.0333 -0.0323 + 122 4 -2.3570 83.4196 335.1629 1.0948 -0.0866 + 123 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 124 4 -2.2693 91.5128 333.2900 1.0981 -0.0893 + 125 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 126 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 127 4 -4.1536 23.6094 176.4595 1.0100 -0.0099 + 128 4 -3.4814 24.4923 222.4996 1.0318 -0.0309 + 129 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 130 4 -1.7294 140.2986 329.6803 1.1025 -0.0930 + 131 4 -2.2693 89.5242 336.5600 1.1000 -0.0909 + 132 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 133 4 -3.4814 26.5772 225.1800 1.0333 -0.0323 + 134 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 135 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 136 4 -2.2693 91.5133 333.2887 1.0981 -0.0893 + 137 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 138 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 139 4 -2.2693 91.5128 333.2900 1.0981 -0.0893 + 140 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 141 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 142 4 -3.4814 26.5786 225.1841 1.0333 -0.0323 + 143 4 -2.3570 83.4196 335.1628 1.0948 -0.0866 + 144 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 145 4 -1.2665 189.4138 294.2510 1.0696 -0.0651 + 146 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 147 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 148 4 -3.4814 24.4923 222.4995 1.0318 -0.0309 + 149 4 -3.0665 38.7152 275.8806 1.0563 -0.0533 + 150 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 151 4 -1.4850 166.7517 318.6886 1.0891 -0.0818 + 152 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 153 4 -3.1301 40.3000 255.3186 1.0495 -0.0472 + 154 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 155 4 -3.4814 27.7362 225.0080 1.0320 -0.0310 + 156 4 -2.3570 82.9323 337.0742 1.0955 -0.0871 + 157 4 -2.6245 63.2602 314.8196 1.0738 -0.0687 + 158 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 159 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 160 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 161 4 -2.6245 63.2607 314.8207 1.0738 -0.0687 + 162 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 163 4 -3.4814 27.7341 225.0053 1.0320 -0.0310 + 164 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 165 4 -3.1301 40.3000 255.3187 1.0495 -0.0472 + 166 4 -2.2693 89.5242 336.5600 1.1000 -0.0909 + 167 4 -1.4850 166.7533 318.6858 1.0891 -0.0818 + 168 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 169 4 -3.0665 38.5943 275.8488 1.0563 -0.0533 + 170 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 171 4 -2.6245 62.9245 315.2643 1.0743 -0.0692 + 172 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 173 4 -1.2665 189.5350 295.5010 1.0702 -0.0656 + 174 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 175 4 -1.7453 148.6767 348.1138 1.1093 -0.0985 + 176 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 177 4 -3.1301 40.2999 255.3187 1.0495 -0.0472 + 178 4 -2.3570 83.4196 335.1628 1.0948 -0.0866 + 179 4 -1.7453 148.6764 348.1129 1.1093 -0.0985 + 180 4 -0.6189 224.3169 182.0105 1.0154 -0.0152 + 181 4 -0.6014 230.4319 185.0764 1.0158 -0.0156 + 182 4 -0.6189 224.3169 182.0105 1.0154 -0.0152 + 183 4 -1.4850 167.8139 320.5098 1.0896 -0.0823 + 184 4 -2.2693 89.5221 336.5629 1.1000 -0.0909 + 185 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 186 4 -1.1893 203.6769 289.7164 1.0633 -0.0596 + 187 4 -0.6189 224.0076 185.5400 1.0175 -0.0172 + 188 4 -1.7453 147.8040 350.5954 1.1101 -0.0992 + 189 4 -2.3570 83.4196 335.1628 1.0948 -0.0866 + 190 4 -3.1301 42.0097 255.8103 1.0491 -0.0468 + 191 4 -2.3570 82.9323 337.0742 1.0955 -0.0871 + 192 4 -1.7453 147.3232 350.5219 1.1102 -0.0993 + 193 4 -1.4850 167.2751 322.6779 1.0906 -0.0831 + 194 4 -2.3570 82.9324 337.0743 1.0955 -0.0871 + 195 4 -3.4814 24.4923 222.4995 1.0318 -0.0309 + 196 4 -4.2518 34.3609 176.0031 1.0135 -0.0134 + 197 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 198 4 -2.2693 91.2678 336.7785 1.0998 -0.0907 + 199 4 -2.2693 91.2660 336.7804 1.0998 -0.0907 + 200 4 -3.1301 42.9074 257.5940 1.0487 -0.0464 + 201 4 -4.2518 34.3609 176.0013 1.0135 -0.0134 + 202 4 -3.4814 24.4937 222.5015 1.0318 -0.0309 + 203 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 204 4 -1.4850 167.2743 322.6795 1.0906 -0.0831 + 205 4 -1.7453 147.3229 350.5248 1.1102 -0.0993 + 206 4 -2.3570 82.9334 337.0755 1.0955 -0.0871 + 207 4 -3.1301 42.0111 255.8117 1.0491 -0.0468 + 208 4 -2.3570 83.4205 335.1614 1.0948 -0.0866 + 209 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 210 4 -0.6189 224.0075 185.5405 1.0175 -0.0172 + 211 4 -1.1893 203.6719 289.6472 1.0633 -0.0595 + 212 4 -1.7453 147.8049 350.5918 1.1101 -0.0992 + 213 4 -2.2693 89.5242 336.5600 1.1000 -0.0909 + 214 4 -1.4850 167.8135 320.5102 1.0896 -0.0823 + 215 4 -0.6189 224.3169 182.0105 1.0154 -0.0152 + 216 4 -0.6014 230.4232 185.0384 1.0158 -0.0156 + + + =================================================================== + Eliashberg Spectral Function in the Migdal Approximation + =================================================================== + + lambda : 0.0786447 + lambda_tr : 0.1301540 + + Estimated Allen-Dynes Tc + + logavg = 0.0058070 l_a2F = 0.0837707 + mu = 0.10 Tc = ********************** K + mu = 0.12 Tc = ********************** K + mu = 0.14 Tc = ********************** K + mu = 0.16 Tc = 471362835.753134608269 K + mu = 0.18 Tc = 33076794.623727895319 K + mu = 0.20 Tc = 5612221.211873187684 K + a2F : 0.62s CPU 0.31s WALL ( 1 calls) + + Unfolding on the coarse grid + elphon_wrap : 196.79s CPU 98.53s WALL ( 1 calls) + + INITIALIZATION: + + init_vloc : 0.15s CPU 0.07s WALL ( 29 calls) + init_us_1 : 2.87s CPU 1.43s WALL ( 29 calls) + + + Electron-Phonon interpolation + ephwann : 13.86s CPU 6.95s WALL ( 1 calls) + ep-interp : 12.86s CPU 6.45s WALL ( 216 calls) + PH SELF-ENER : 0.86s CPU 0.43s WALL ( 216 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) + ep: step 1 : 0.00s CPU 0.00s WALL ( 162 calls) + ep: step 2 : 0.09s CPU 0.04s WALL ( 162 calls) + DynW2B : 0.02s CPU 0.01s WALL ( 216 calls) + HamW2B : 3.21s CPU 1.57s WALL ( 93744 calls) + ephW2Bp : 0.32s CPU 0.16s WALL ( 216 calls) + + + Total program execution + EPW : 3m47.53s CPU 1m53.93s WALL + diff --git a/test-suite/epw_trev/benchmark.out.SVN.inp=nscf_epw.in.args=1. b/test-suite/epw_trev/benchmark.out.SVN.inp=nscf_epw.in.args=1. new file mode 100644 index 000000000..cac380667 --- /dev/null +++ b/test-suite/epw_trev/benchmark.out.SVN.inp=nscf_epw.in.args=1. @@ -0,0 +1,315 @@ + + Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:12 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + HOST : @host@ + ARCH : x86_64 + CC : cc + CPP : cpp + F90 : mpif90 + F77 : gfortran + DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA + BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a + LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a + FFT LIBS : + MASS LIBS : + + Parallel version (MPI), running on 1 processors + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Atomic positions and unit cell read from directory: + ./sic.save/ + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 187 8801 8801 1591 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 + k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 + k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 + k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 + k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 + k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 + k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 + k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 + k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 + k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 + k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 + k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 + k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 + k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 + k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 + k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 + k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 + k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 + k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 + k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 + k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 + k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 + k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 + k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 + k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + + The potential is recalculated from file : + ./sic.save/charge-density.dat + + Starting wfc are 13 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-12, avg # of iterations = 12.6 + + total cpu time spent up to now is 3.7 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): + + -5.9722 9.4063 9.4063 9.4063 + + k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k =-0.6667 0.6667-0.6667 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k = 0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-0.3333 1.0000-0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k = 0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.0000 1.3333 0.0000 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-0.3333-0.3333 0.3333 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k =-0.6667 0.0000 0.0000 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-1.0000 0.3333-0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.0000 0.0000 0.6667 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k =-0.6667 0.6667-0.0000 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.0000 0.6667 0.6667 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-0.6667-0.6667 0.6667 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k =-1.0000-0.3333 0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-1.3333 0.0000 0.0000 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-0.3333-0.3333 1.0000 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-1.0000 0.3333 0.3333 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k = 0.0000 0.0000 1.3333 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k =-0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev): + + -1.2165 2.3102 3.6634 7.1810 + + k =-0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + the Fermi energy is 9.6354 ev + + Writing output data file sic.save + + init_run : 0.27s CPU 0.14s WALL ( 1 calls) + electrons : 6.95s CPU 3.49s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 6.95s CPU 3.49s WALL ( 1 calls) + v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls) + cegterg : 5.45s CPU 2.74s WALL ( 27 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 6.46s CPU 3.24s WALL ( 395 calls) + g_psi : 0.06s CPU 0.03s WALL ( 341 calls) + cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls) + + Called by h_psi: + add_vuspsi : 0.04s CPU 0.02s WALL ( 395 calls) + + General routines + calbec : 0.04s CPU 0.02s WALL ( 395 calls) + fft : 0.01s CPU 0.00s WALL ( 3 calls) + fftw : 5.94s CPU 2.96s WALL ( 3458 calls) + davcio : 0.00s CPU 0.00s WALL ( 27 calls) + + Parallel routines + fft_scatter : 0.14s CPU 0.11s WALL ( 3461 calls) + + PWSCF : 7.40s CPU 3.71s WALL + + + This run was terminated on: 12:43:16 21Jun2016 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_trev/benchmark.out.SVN.inp=ph.in.args=2. b/test-suite/epw_trev/benchmark.out.SVN.inp=ph.in.args=2. new file mode 100644 index 000000000..59bbd57ef --- /dev/null +++ b/test-suite/epw_trev/benchmark.out.SVN.inp=ph.in.args=2. @@ -0,0 +1,2505 @@ + + Program PHONON v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:27:46 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + HOST : @host@ + ARCH : x86_64 + CC : cc + CPP : cpp + F90 : mpif90 + F77 : gfortran + DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA + BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a + LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a + FFT LIBS : + MASS LIBS : + + Parallel version (MPI), running on 1 processors + + Reading data from directory: + ./sic.save + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + file C.UPF: wavefunction(s) 3d renormalized + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 169 8801 8801 1471 + + + + Dynamical matrices for ( 3, 3, 3) uniform grid of q-points + ( 4q-points): + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + 2 -0.333333333 0.333333333 -0.333333333 + 3 0.000000000 0.666666667 0.000000000 + 4 0.666666667 -0.000000000 0.666666667 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + +Possibly too few bands at point 1 0.00000 0.00000 0.00000 + +Possibly too few bands at point 2 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 3 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 4 0.50000 -0.50000 0.50000 + +Possibly too few bands at point 5 0.00000 0.33333 0.00000 + +Possibly too few bands at point 6 -0.16667 0.50000 -0.16667 + +Possibly too few bands at point 7 0.66667 -0.33333 0.66667 + +Possibly too few bands at point 8 0.50000 -0.16667 0.50000 + +Possibly too few bands at point 9 0.33333 0.00000 0.33333 + +Possibly too few bands at point 10 0.00000 0.66667 0.00000 + +Possibly too few bands at point 11 0.83333 -0.16667 0.83333 + +Possibly too few bands at point 12 0.66667 -0.00000 0.66667 + +Possibly too few bands at point 13 0.00000 -1.00000 0.00000 + +Possibly too few bands at point 14 0.66667 -0.33333 1.00000 + +Possibly too few bands at point 15 0.50000 -0.16667 0.83333 + +Possibly too few bands at point 16 -0.33333 -1.00000 0.00000 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + + celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.5000 0.0000 0.5000 ) + a(2) = ( 0.0000 0.5000 0.5000 ) + a(3) = ( -0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.0000 -1.0000 1.0000 ) + b(2) = ( 1.0000 1.0000 1.0000 ) + b(3) = ( -1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 25 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) + + number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + Mode symmetry, T_d (-43m) point group: + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes -T_2 G_15 P_4 To be done + + Representation 2 3 modes -T_2 G_15 P_4 To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 0.79s CPU 0.40s WALL + + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + Pert. # 1: Fermi energy shift (Ry) = -4.7615E-18 -9.6296E-35 + Pert. # 2: Fermi energy shift (Ry) = 1.3155E-17 6.4198E-35 + Pert. # 3: Fermi energy shift (Ry) = 5.4210E-18 -1.6049E-35 + + iter # 1 total cpu time : 3.8 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.177E-07 + + Pert. # 1: Fermi energy shift (Ry) = -3.3113E-18 -9.4040E-38 + Pert. # 2: Fermi energy shift (Ry) = 4.3368E-19 5.0938E-38 + Pert. # 3: Fermi energy shift (Ry) = -3.2526E-18 -4.7020E-38 + + iter # 2 total cpu time : 8.8 secs av.it.: 10.6 + thresh= 6.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.085E-09 + + Pert. # 1: Fermi energy shift (Ry) = -2.9590E-18 -7.3468E-40 + Pert. # 2: Fermi energy shift (Ry) = 1.3733E-18 1.1755E-38 + Pert. # 3: Fermi energy shift (Ry) = 4.0115E-18 -1.9592E-39 + + iter # 3 total cpu time : 16.6 secs av.it.: 10.3 + thresh= 7.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-11 + + Pert. # 1: Fermi energy shift (Ry) = -1.0259E-17 9.7958E-40 + Pert. # 2: Fermi energy shift (Ry) = 5.7824E-19 3.9183E-39 + Pert. # 3: Fermi energy shift (Ry) = -5.2042E-18 9.7958E-40 + + iter # 4 total cpu time : 24.4 secs av.it.: 10.1 + thresh= 3.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + Pert. # 1: Fermi energy shift (Ry) = -2.8912E-18 3.2099E-35 + Pert. # 2: Fermi energy shift (Ry) = -1.2143E-17 5.6173E-35 + Pert. # 3: Fermi energy shift (Ry) = 9.9747E-18 8.4259E-35 + + iter # 1 total cpu time : 29.4 secs av.it.: 4.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-08 + + Pert. # 1: Fermi energy shift (Ry) = 7.5171E-18 -1.9592E-38 + Pert. # 2: Fermi energy shift (Ry) = -3.4694E-18 -2.7428E-38 + Pert. # 3: Fermi energy shift (Ry) = -4.8428E-18 3.9183E-39 + + iter # 2 total cpu time : 37.3 secs av.it.: 10.3 + thresh= 1.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.003E-10 + + Pert. # 1: Fermi energy shift (Ry) = -2.3130E-18 -3.9183E-39 + Pert. # 2: Fermi energy shift (Ry) = -5.7824E-19 3.9183E-39 + Pert. # 3: Fermi energy shift (Ry) = -6.5052E-19 -3.9183E-38 + + iter # 3 total cpu time : 45.2 secs av.it.: 10.1 + thresh= 1.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-11 + + Pert. # 1: Fermi energy shift (Ry) = 2.3130E-18 1.7143E-39 + Pert. # 2: Fermi energy shift (Ry) = -1.7347E-18 2.9387E-39 + Pert. # 3: Fermi energy shift (Ry) = -1.1565E-18 -7.9591E-40 + + iter # 4 total cpu time : 52.9 secs av.it.: 9.9 + thresh= 3.943E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-13 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 0.311815 [THz] = 10.401028 [cm-1] + freq ( 2) = 0.311815 [THz] = 10.401028 [cm-1] + freq ( 3) = 0.311815 [THz] = 10.401028 [cm-1] + freq ( 4) = 22.805697 [THz] = 760.716170 [cm-1] + freq ( 5) = 22.805697 [THz] = 760.716170 [cm-1] + freq ( 6) = 22.805697 [THz] = 760.716170 [cm-1] + ************************************************************************** + + Mode symmetry, T_d (-43m) point group: + + freq ( 1 - 3) = 10.4 [cm-1] --> T_2 G_15 P_4 I+R + freq ( 4 - 6) = 760.7 [cm-1] --> T_2 G_15 P_4 I+R + + Calculation of q = -0.3333333 0.3333333 -0.3333333 + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 199 8801 8801 1807 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + + The potential is recalculated from file : + ./_ph0/sic.q_2/sic.save/charge-density.dat + + Starting wfc are 13 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 10.4 + + total cpu time spent up to now is 21.0 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + the Fermi energy is 9.3777 ev + + Writing output data file sic.save + +Possibly too few bands at point 1 0.00000 0.00000 0.00000 + +Possibly too few bands at point 2 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 4 -0.50000 0.50000 -0.50000 + +Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 6 -0.66667 0.66667 -0.66667 + +Possibly too few bands at point 7 0.50000 -0.50000 0.50000 + +Possibly too few bands at point 8 0.16667 -0.16667 0.16667 + +Possibly too few bands at point 9 0.00000 0.33333 0.00000 + +Possibly too few bands at point 10 -0.33333 0.66667 -0.33333 + +Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 + +Possibly too few bands at point 12 -0.50000 0.83333 -0.50000 + +Possibly too few bands at point 13 0.66667 -0.33333 0.66667 + +Possibly too few bands at point 14 0.33333 -0.00000 0.33333 + +Possibly too few bands at point 15 0.50000 -0.16667 0.50000 + +Possibly too few bands at point 16 0.16667 0.16667 0.16667 + +Possibly too few bands at point 17 0.33333 0.00000 0.33333 + +Possibly too few bands at point 18 -0.00000 0.33333 -0.00000 + +Possibly too few bands at point 19 0.00000 0.66667 0.00000 + +Possibly too few bands at point 20 -0.33333 1.00000 -0.33333 + +Possibly too few bands at point 21 0.83333 -0.16667 0.83333 + +Possibly too few bands at point 22 0.50000 0.16667 0.50000 + +Possibly too few bands at point 23 0.66667 -0.00000 0.66667 + +Possibly too few bands at point 24 0.33333 0.33333 0.33333 + +Possibly too few bands at point 25 0.00000 -1.00000 0.00000 + +Possibly too few bands at point 26 -0.33333 -0.66667 -0.33333 + +Possibly too few bands at point 27 0.66667 -0.33333 1.00000 + +Possibly too few bands at point 28 0.33333 -0.00000 0.66667 + +Possibly too few bands at point 29 0.50000 -0.16667 0.83333 + +Possibly too few bands at point 30 0.16667 0.16667 0.50000 + +Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 + +Possibly too few bands at point 32 -0.66667 -0.66667 -0.33333 + +Possibly too few bands at point 33 0.16667 0.16667 0.16667 + +Possibly too few bands at point 34 -0.16667 0.50000 -0.16667 + +Possibly too few bands at point 35 0.16667 -0.16667 0.16667 + +Possibly too few bands at point 36 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 37 -0.16667 0.16667 0.16667 + +Possibly too few bands at point 38 -0.50000 0.50000 -0.16667 + +Possibly too few bands at point 39 0.33333 0.33333 0.33333 + +Possibly too few bands at point 40 0.00000 0.66667 0.00000 + +Possibly too few bands at point 41 0.33333 -0.33333 0.33333 + +Possibly too few bands at point 42 0.00000 0.00000 0.00000 + +Possibly too few bands at point 43 -0.33333 0.33333 0.33333 + +Possibly too few bands at point 44 -0.66667 0.66667 0.00000 + +Possibly too few bands at point 45 -0.50000 -0.50000 -0.50000 + +Possibly too few bands at point 46 -0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 47 0.33333 0.00000 0.00000 + +Possibly too few bands at point 48 0.00000 0.33333 -0.33333 + +Possibly too few bands at point 49 0.50000 0.16667 0.16667 + +Possibly too few bands at point 50 0.16667 0.50000 -0.16667 + +Possibly too few bands at point 51 0.16667 0.50000 0.16667 + +Possibly too few bands at point 52 -0.16667 0.83333 -0.16667 + +Possibly too few bands at point 53 0.16667 -0.50000 0.16667 + +Possibly too few bands at point 54 -0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 55 -0.16667 0.50000 0.16667 + +Possibly too few bands at point 56 -0.50000 0.83333 -0.16667 + +Possibly too few bands at point 57 -0.16667 -0.50000 -0.16667 + +Possibly too few bands at point 58 -0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 59 -0.33333 -0.66667 -0.66667 + +Possibly too few bands at point 60 -0.66667 -0.33333 -1.00000 + +Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667 + +Possibly too few bands at point 62 -1.00000 -0.00000 -1.00000 + +Possibly too few bands at point 63 -0.66667 0.33333 -0.66667 + +Possibly too few bands at point 64 -1.00000 0.66667 -1.00000 + +Possibly too few bands at point 65 0.66667 -0.33333 -0.66667 + +Possibly too few bands at point 66 0.33333 -0.00000 -1.00000 + +Possibly too few bands at point 67 0.66667 0.33333 0.66667 + +Possibly too few bands at point 68 0.33333 0.66667 0.33333 + +Possibly too few bands at point 69 -0.16667 -0.50000 -0.50000 + +Possibly too few bands at point 70 -0.50000 -0.16667 -0.83333 + +Possibly too few bands at point 71 -0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 72 -0.83333 0.16667 -0.83333 + +Possibly too few bands at point 73 -0.50000 0.16667 -0.50000 + +Possibly too few bands at point 74 -0.83333 0.50000 -0.83333 + +Possibly too few bands at point 75 0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 76 0.16667 0.16667 -0.83333 + +Possibly too few bands at point 77 0.50000 0.16667 0.50000 + +Possibly too few bands at point 78 0.16667 0.50000 0.16667 + +Possibly too few bands at point 79 0.00000 -0.33333 -0.33333 + +Possibly too few bands at point 80 -0.33333 0.00000 -0.66667 + +Possibly too few bands at point 81 -0.33333 0.00000 -0.33333 + +Possibly too few bands at point 82 -0.66667 0.33333 -0.66667 + +Possibly too few bands at point 83 0.66667 0.00000 0.00000 + +Possibly too few bands at point 84 0.33333 0.33333 -0.33333 + +Possibly too few bands at point 85 -0.16667 -0.83333 -0.83333 + +Possibly too few bands at point 86 -0.50000 -0.50000 -1.16667 + +Possibly too few bands at point 87 -0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 88 -1.16667 0.16667 -1.16667 + +Possibly too few bands at point 89 -0.83333 0.16667 -0.83333 + +Possibly too few bands at point 90 -1.16667 0.50000 -1.16667 + +Possibly too few bands at point 91 0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 92 0.50000 0.16667 -1.16667 + +Possibly too few bands at point 93 0.83333 0.16667 0.83333 + +Possibly too few bands at point 94 0.50000 0.50000 0.50000 + +Possibly too few bands at point 95 0.00000 -0.66667 -0.66667 + +Possibly too few bands at point 96 -0.33333 -0.33333 -1.00000 + +Possibly too few bands at point 97 -0.66667 0.00000 -0.66667 + +Possibly too few bands at point 98 -1.00000 0.33333 -1.00000 + +Possibly too few bands at point 99 -0.33333 -1.00000 -0.66667 + +Possibly too few bands at point 100 -0.66667 -0.66667 -1.00000 + +Possibly too few bands at point 101 -0.66667 -0.33333 -1.00000 + +Possibly too few bands at point 102 -1.00000 -0.00000 -1.33333 + +Possibly too few bands at point 103 -1.00000 -0.66667 -0.33333 + +Possibly too few bands at point 104 -1.33333 -0.33333 -0.66667 + +Possibly too few bands at point 105 -0.16667 -0.83333 -0.50000 + +Possibly too few bands at point 106 -0.50000 -0.50000 -0.83333 + +Possibly too few bands at point 107 -0.50000 -0.16667 -0.83333 + +Possibly too few bands at point 108 -0.83333 0.16667 -1.16667 + +Possibly too few bands at point 109 -0.83333 -0.50000 -0.16667 + +Possibly too few bands at point 110 -1.16667 -0.16667 -0.50000 + +Possibly too few bands at point 111 -1.00000 0.00000 0.33333 + +Possibly too few bands at point 112 -1.33333 0.33333 -0.00000 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + + celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.5000 0.0000 0.5000 ) + a(2) = ( 0.0000 0.5000 0.5000 ) + a(3) = ( -0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.0000 -1.0000 1.0000 ) + b(2) = ( 1.0000 1.0000 1.0000 ) + b(3) = ( -1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( -0.3333333 0.3333333 -0.3333333 ) + + 6 Sym.Ops. (no q -> -q+G ) + + + G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) + + number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + Mode symmetry, C_3v (3m) point group: + + + Atomic displacements: + There are 4 irreducible representations + + Representation 1 1 modes -A_1 L_1 To be done + + Representation 2 1 modes -A_1 L_1 To be done + + Representation 3 2 modes -E L_3 To be done + + Representation 4 2 modes -E L_3 To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 2m28.93s CPU 1m14.55s WALL + + + + Representation # 1 mode # 1 + + Self-consistent Calculation + + iter # 1 total cpu time : 81.2 secs av.it.: 6.2 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.390E-04 + + iter # 2 total cpu time : 89.0 secs av.it.: 8.2 + thresh= 2.095E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-03 + + iter # 3 total cpu time : 96.0 secs av.it.: 7.1 + thresh= 3.928E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.695E-07 + + iter # 4 total cpu time : 104.2 secs av.it.: 8.5 + thresh= 9.846E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.808E-08 + + iter # 5 total cpu time : 111.8 secs av.it.: 8.0 + thresh= 2.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.804E-10 + + iter # 6 total cpu time : 119.5 secs av.it.: 8.0 + thresh= 2.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-11 + + iter # 7 total cpu time : 127.2 secs av.it.: 7.8 + thresh= 5.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-11 + + iter # 8 total cpu time : 134.6 secs av.it.: 7.4 + thresh= 3.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.463E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 mode # 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 141.0 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-04 + + iter # 2 total cpu time : 149.0 secs av.it.: 8.2 + thresh= 1.416E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.964E-04 + + iter # 3 total cpu time : 156.1 secs av.it.: 7.2 + thresh= 2.639E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-07 + + iter # 4 total cpu time : 164.3 secs av.it.: 8.6 + thresh= 4.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-08 + + iter # 5 total cpu time : 172.4 secs av.it.: 8.3 + thresh= 1.255E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.949E-11 + + iter # 6 total cpu time : 180.5 secs av.it.: 8.4 + thresh= 7.713E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.911E-12 + + iter # 7 total cpu time : 188.8 secs av.it.: 8.6 + thresh= 2.629E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-11 + + iter # 8 total cpu time : 196.0 secs av.it.: 7.2 + thresh= 4.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 modes # 3 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 207.0 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-06 + + iter # 2 total cpu time : 218.3 secs av.it.: 10.0 + thresh= 1.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-08 + + iter # 3 total cpu time : 229.1 secs av.it.: 9.7 + thresh= 1.587E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.582E-11 + + iter # 4 total cpu time : 239.7 secs av.it.: 9.4 + thresh= 5.985E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.451E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 4 modes # 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 246.6 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.942E-08 + + iter # 2 total cpu time : 257.2 secs av.it.: 9.8 + thresh= 2.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-09 + + iter # 3 total cpu time : 268.0 secs av.it.: 9.8 + thresh= 3.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.586E-11 + + iter # 4 total cpu time : 278.4 secs av.it.: 9.3 + thresh= 7.474E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-12 + + iter # 5 total cpu time : 288.6 secs av.it.: 9.1 + thresh= 1.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-15 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 4 + List of q in the star: + 1 -0.333333333 0.333333333 -0.333333333 + 2 0.333333333 0.333333333 0.333333333 + 3 0.333333333 -0.333333333 -0.333333333 + 4 -0.333333333 -0.333333333 0.333333333 + In addition there is the -q list: + 1 0.333333333 -0.333333333 0.333333333 + 2 -0.333333333 -0.333333333 -0.333333333 + 3 -0.333333333 0.333333333 0.333333333 + 4 0.333333333 0.333333333 -0.333333333 + + Diagonalizing the dynamical matrix + + q = ( -0.333333333 0.333333333 -0.333333333 ) + + ************************************************************************** + freq ( 1) = 6.988321 [THz] = 233.105301 [cm-1] + freq ( 2) = 6.988321 [THz] = 233.105301 [cm-1] + freq ( 3) = 14.966066 [THz] = 499.214226 [cm-1] + freq ( 4) = 22.462434 [THz] = 749.266154 [cm-1] + freq ( 5) = 22.462434 [THz] = 749.266154 [cm-1] + freq ( 6) = 26.041260 [THz] = 868.642926 [cm-1] + ************************************************************************** + + Mode symmetry, C_3v (3m) point group: + + freq ( 1 - 2) = 233.1 [cm-1] --> E L_3 + freq ( 3 - 3) = 499.2 [cm-1] --> A_1 L_1 + freq ( 4 - 5) = 749.3 [cm-1] --> E L_3 + freq ( 6 - 6) = 868.6 [cm-1] --> A_1 L_1 + + Calculation of q = 0.0000000 0.6666667 0.0000000 + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 199 8801 8801 1807 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + + The potential is recalculated from file : + ./_ph0/sic.q_3/sic.save/charge-density.dat + + Starting wfc are 13 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 10.4 + + total cpu time spent up to now is 38.5 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + the Fermi energy is 9.3777 ev + + Writing output data file sic.save + +Possibly too few bands at point 1 0.00000 0.00000 0.00000 + +Possibly too few bands at point 2 0.00000 0.66667 0.00000 + +Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 4 -0.16667 0.83333 -0.16667 + +Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 6 -0.33333 1.00000 -0.33333 + +Possibly too few bands at point 7 0.50000 -0.50000 0.50000 + +Possibly too few bands at point 8 0.50000 0.16667 0.50000 + +Possibly too few bands at point 9 0.00000 0.33333 0.00000 + +Possibly too few bands at point 10 0.00000 1.00000 0.00000 + +Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 + +Possibly too few bands at point 12 -0.16667 1.16667 -0.16667 + +Possibly too few bands at point 13 0.66667 -0.33333 0.66667 + +Possibly too few bands at point 14 0.66667 0.33333 0.66667 + +Possibly too few bands at point 15 0.50000 -0.16667 0.50000 + +Possibly too few bands at point 16 0.50000 0.50000 0.50000 + +Possibly too few bands at point 17 0.33333 0.00000 0.33333 + +Possibly too few bands at point 18 0.33333 0.66667 0.33333 + +Possibly too few bands at point 19 0.00000 0.66667 0.00000 + +Possibly too few bands at point 20 0.00000 1.33333 0.00000 + +Possibly too few bands at point 21 0.83333 -0.16667 0.83333 + +Possibly too few bands at point 22 0.83333 0.50000 0.83333 + +Possibly too few bands at point 23 0.66667 -0.00000 0.66667 + +Possibly too few bands at point 24 0.66667 0.66667 0.66667 + +Possibly too few bands at point 25 0.00000 -1.00000 0.00000 + +Possibly too few bands at point 26 0.00000 -0.33333 0.00000 + +Possibly too few bands at point 27 0.66667 -0.33333 1.00000 + +Possibly too few bands at point 28 0.66667 0.33333 1.00000 + +Possibly too few bands at point 29 0.50000 -0.16667 0.83333 + +Possibly too few bands at point 30 0.50000 0.50000 0.83333 + +Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 + +Possibly too few bands at point 32 -0.33333 -0.33333 0.00000 + +Possibly too few bands at point 33 0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 34 0.16667 0.50000 -0.16667 + +Possibly too few bands at point 35 0.16667 -0.16667 0.16667 + +Possibly too few bands at point 36 0.16667 0.50000 0.16667 + +Possibly too few bands at point 37 -0.16667 0.16667 0.16667 + +Possibly too few bands at point 38 -0.16667 0.83333 0.16667 + +Possibly too few bands at point 39 0.33333 -0.33333 -0.33333 + +Possibly too few bands at point 40 0.33333 0.33333 -0.33333 + +Possibly too few bands at point 41 0.33333 -0.33333 0.33333 + +Possibly too few bands at point 42 0.33333 0.33333 0.33333 + +Possibly too few bands at point 43 -0.33333 0.33333 0.33333 + +Possibly too few bands at point 44 -0.33333 1.00000 0.33333 + +Possibly too few bands at point 45 -0.50000 0.50000 0.50000 + +Possibly too few bands at point 46 -0.50000 1.16667 0.50000 + +Possibly too few bands at point 47 0.00000 0.00000 -0.33333 + +Possibly too few bands at point 48 0.00000 0.66667 -0.33333 + +Possibly too few bands at point 49 0.00000 -0.33333 0.00000 + +Possibly too few bands at point 50 0.00000 0.33333 0.00000 + +Possibly too few bands at point 51 -0.16667 0.16667 -0.50000 + +Possibly too few bands at point 52 -0.16667 0.83333 -0.50000 + +Possibly too few bands at point 53 0.16667 -0.50000 -0.16667 + +Possibly too few bands at point 54 0.16667 0.16667 -0.16667 + +Possibly too few bands at point 55 -0.16667 -0.16667 0.50000 + +Possibly too few bands at point 56 -0.16667 0.50000 0.50000 + +Possibly too few bands at point 57 0.16667 -0.50000 0.16667 + +Possibly too few bands at point 58 0.16667 0.16667 0.16667 + +Possibly too few bands at point 59 -0.16667 0.50000 0.16667 + +Possibly too few bands at point 60 -0.16667 1.16667 0.16667 + +Possibly too few bands at point 61 0.16667 -0.16667 0.50000 + +Possibly too few bands at point 62 0.16667 0.50000 0.50000 + +Possibly too few bands at point 63 0.16667 0.16667 -0.50000 + +Possibly too few bands at point 64 0.16667 0.83333 -0.50000 + +Possibly too few bands at point 65 0.66667 -0.66667 0.33333 + +Possibly too few bands at point 66 0.66667 0.00000 0.33333 + +Possibly too few bands at point 67 -0.66667 0.33333 0.66667 + +Possibly too few bands at point 68 -0.66667 1.00000 0.66667 + +Possibly too few bands at point 69 0.66667 0.66667 -0.33333 + +Possibly too few bands at point 70 0.66667 1.33333 -0.33333 + +Possibly too few bands at point 71 -0.66667 0.33333 -0.66667 + +Possibly too few bands at point 72 -0.66667 1.00000 -0.66667 + +Possibly too few bands at point 73 0.66667 -0.33333 -0.66667 + +Possibly too few bands at point 74 0.66667 0.33333 -0.66667 + +Possibly too few bands at point 75 -0.66667 0.66667 -0.33333 + +Possibly too few bands at point 76 -0.66667 1.33333 -0.33333 + +Possibly too few bands at point 77 -0.66667 -0.66667 0.33333 + +Possibly too few bands at point 78 -0.66667 0.00000 0.33333 + +Possibly too few bands at point 79 0.50000 -0.50000 0.16667 + +Possibly too few bands at point 80 0.50000 0.16667 0.16667 + +Possibly too few bands at point 81 -0.50000 0.16667 0.50000 + +Possibly too few bands at point 82 -0.50000 0.83333 0.50000 + +Possibly too few bands at point 83 0.50000 0.50000 -0.16667 + +Possibly too few bands at point 84 0.50000 1.16667 -0.16667 + +Possibly too few bands at point 85 -0.50000 0.16667 -0.50000 + +Possibly too few bands at point 86 -0.50000 0.83333 -0.50000 + +Possibly too few bands at point 87 0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 88 0.50000 0.50000 -0.50000 + +Possibly too few bands at point 89 -0.50000 0.50000 -0.16667 + +Possibly too few bands at point 90 -0.50000 1.16667 -0.16667 + +Possibly too few bands at point 91 -0.50000 -0.50000 0.16667 + +Possibly too few bands at point 92 -0.50000 0.16667 0.16667 + +Possibly too few bands at point 93 0.33333 -0.33333 0.00000 + +Possibly too few bands at point 94 0.33333 0.33333 0.00000 + +Possibly too few bands at point 95 -0.33333 0.00000 0.33333 + +Possibly too few bands at point 96 -0.33333 0.66667 0.33333 + +Possibly too few bands at point 97 0.33333 0.33333 0.00000 + +Possibly too few bands at point 98 0.33333 1.00000 0.00000 + +Possibly too few bands at point 99 0.00000 0.00000 -0.66667 + +Possibly too few bands at point 100 0.00000 0.66667 -0.66667 + +Possibly too few bands at point 101 0.00000 -0.66667 0.00000 + +Possibly too few bands at point 102 0.00000 0.00000 0.00000 + +Possibly too few bands at point 103 0.83333 -0.83333 0.16667 + +Possibly too few bands at point 104 0.83333 -0.16667 0.16667 + +Possibly too few bands at point 105 -0.83333 0.16667 0.83333 + +Possibly too few bands at point 106 -0.83333 0.83333 0.83333 + +Possibly too few bands at point 107 0.83333 0.83333 -0.16667 + +Possibly too few bands at point 108 0.83333 1.50000 -0.16667 + +Possibly too few bands at point 109 -0.83333 0.16667 -0.83333 + +Possibly too few bands at point 110 -0.83333 0.83333 -0.83333 + +Possibly too few bands at point 111 0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 112 0.83333 0.50000 -0.83333 + +Possibly too few bands at point 113 -0.83333 0.83333 -0.16667 + +Possibly too few bands at point 114 -0.83333 1.50000 -0.16667 + +Possibly too few bands at point 115 -0.83333 -0.83333 0.16667 + +Possibly too few bands at point 116 -0.83333 -0.16667 0.16667 + +Possibly too few bands at point 117 0.66667 -0.66667 0.00000 + +Possibly too few bands at point 118 0.66667 -0.00000 0.00000 + +Possibly too few bands at point 119 -0.66667 0.00000 0.66667 + +Possibly too few bands at point 120 -0.66667 0.66667 0.66667 + +Possibly too few bands at point 121 0.66667 0.66667 0.00000 + +Possibly too few bands at point 122 0.66667 1.33333 0.00000 + +Possibly too few bands at point 123 0.00000 0.00000 1.00000 + +Possibly too few bands at point 124 0.00000 0.66667 1.00000 + +Possibly too few bands at point 125 1.00000 -0.66667 0.33333 + +Possibly too few bands at point 126 1.00000 0.00000 0.33333 + +Possibly too few bands at point 127 -0.33333 -1.00000 -0.66667 + +Possibly too few bands at point 128 -0.33333 -0.33333 -0.66667 + +Possibly too few bands at point 129 -0.66667 0.33333 1.00000 + +Possibly too few bands at point 130 -0.66667 1.00000 1.00000 + +Possibly too few bands at point 131 1.00000 0.66667 -0.33333 + +Possibly too few bands at point 132 1.00000 1.33333 -0.33333 + +Possibly too few bands at point 133 -0.33333 1.00000 0.66667 + +Possibly too few bands at point 134 -0.33333 1.66667 0.66667 + +Possibly too few bands at point 135 0.83333 -0.50000 0.16667 + +Possibly too few bands at point 136 0.83333 0.16667 0.16667 + +Possibly too few bands at point 137 -0.16667 -0.83333 -0.50000 + +Possibly too few bands at point 138 -0.16667 -0.16667 -0.50000 + +Possibly too few bands at point 139 -0.50000 0.16667 0.83333 + +Possibly too few bands at point 140 -0.50000 0.83333 0.83333 + +Possibly too few bands at point 141 0.83333 0.50000 -0.16667 + +Possibly too few bands at point 142 0.83333 1.16667 -0.16667 + +Possibly too few bands at point 143 -0.16667 0.83333 0.50000 + +Possibly too few bands at point 144 -0.16667 1.50000 0.50000 + +Possibly too few bands at point 145 0.00000 0.33333 1.00000 + +Possibly too few bands at point 146 0.00000 1.00000 1.00000 + +Possibly too few bands at point 147 -1.00000 0.00000 0.33333 + +Possibly too few bands at point 148 -1.00000 0.66667 0.33333 + +Possibly too few bands at point 149 0.00000 -0.33333 -1.00000 + +Possibly too few bands at point 150 0.00000 0.33333 -1.00000 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + + celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.5000 0.0000 0.5000 ) + a(2) = ( 0.0000 0.5000 0.5000 ) + a(3) = ( -0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.0000 -1.0000 1.0000 ) + b(2) = ( 1.0000 1.0000 1.0000 ) + b(3) = ( -1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.6666667 0.0000000 ) + + 4 Sym.Ops. (no q -> -q+G ) + + + G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) + + number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + Mode symmetry, C_2v (mm2) point group: + + + Atomic displacements: + There are 6 irreducible representations + + Representation 1 1 modes -A_1 D_1 S_1 To be done + + Representation 2 1 modes -A_1 D_1 S_1 To be done + + Representation 3 1 modes -B_1 D_3 S_3 To be done + + Representation 4 1 modes -B_1 D_3 S_3 To be done + + Representation 5 1 modes -B_2 D_4 S_4 To be done + + Representation 6 1 modes -B_2 D_4 S_4 To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 10m12.18s CPU 5m 6.46s WALL + + + + Representation # 1 mode # 1 + + Self-consistent Calculation + + iter # 1 total cpu time : 311.8 secs av.it.: 6.1 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-04 + + iter # 2 total cpu time : 318.1 secs av.it.: 8.3 + thresh= 1.577E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.865E-04 + + iter # 3 total cpu time : 323.9 secs av.it.: 7.3 + thresh= 2.620E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-06 + + iter # 4 total cpu time : 330.6 secs av.it.: 8.5 + thresh= 1.043E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.227E-08 + + iter # 5 total cpu time : 336.6 secs av.it.: 7.9 + thresh= 2.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-11 + + iter # 6 total cpu time : 342.9 secs av.it.: 8.5 + thresh= 5.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-12 + + iter # 7 total cpu time : 349.1 secs av.it.: 8.2 + thresh= 1.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.615E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 mode # 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 354.0 secs av.it.: 5.7 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-04 + + iter # 2 total cpu time : 360.2 secs av.it.: 8.4 + thresh= 1.039E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.209E-04 + + iter # 3 total cpu time : 365.9 secs av.it.: 7.4 + thresh= 1.791E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-07 + + iter # 4 total cpu time : 371.7 secs av.it.: 7.7 + thresh= 3.193E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-09 + + iter # 5 total cpu time : 378.0 secs av.it.: 8.5 + thresh= 4.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.377E-11 + + iter # 6 total cpu time : 384.3 secs av.it.: 8.5 + thresh= 9.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-12 + + iter # 7 total cpu time : 390.4 secs av.it.: 8.3 + thresh= 1.578E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 mode # 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 394.9 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06 + + iter # 2 total cpu time : 401.2 secs av.it.: 8.7 + thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.460E-08 + + iter # 3 total cpu time : 407.6 secs av.it.: 8.6 + thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.119E-10 + + iter # 4 total cpu time : 413.8 secs av.it.: 8.3 + thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-12 + + iter # 5 total cpu time : 420.0 secs av.it.: 8.4 + thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.681E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 4 mode # 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 424.9 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-06 + + iter # 2 total cpu time : 431.4 secs av.it.: 8.8 + thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-07 + + iter # 3 total cpu time : 437.7 secs av.it.: 8.5 + thresh= 6.962E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-10 + + iter # 4 total cpu time : 444.0 secs av.it.: 8.6 + thresh= 1.437E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.703E-12 + + iter # 5 total cpu time : 450.1 secs av.it.: 8.1 + thresh= 2.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.319E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 5 mode # 5 + + Self-consistent Calculation + + iter # 1 total cpu time : 455.1 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-06 + + iter # 2 total cpu time : 461.5 secs av.it.: 8.8 + thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-07 + + iter # 3 total cpu time : 467.8 secs av.it.: 8.5 + thresh= 6.962E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-10 + + iter # 4 total cpu time : 474.2 secs av.it.: 8.6 + thresh= 1.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.716E-12 + + iter # 5 total cpu time : 480.2 secs av.it.: 8.1 + thresh= 2.778E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.311E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 6 mode # 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 484.8 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06 + + iter # 2 total cpu time : 491.1 secs av.it.: 8.7 + thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.460E-08 + + iter # 3 total cpu time : 497.5 secs av.it.: 8.6 + thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.120E-10 + + iter # 4 total cpu time : 503.7 secs av.it.: 8.3 + thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-12 + + iter # 5 total cpu time : 509.9 secs av.it.: 8.4 + thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.667E-15 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 6 + List of q in the star: + 1 0.000000000 0.666666667 0.000000000 + 2 0.000000000 0.000000000 -0.666666667 + 3 -0.666666667 0.000000000 0.000000000 + 4 0.666666667 0.000000000 0.000000000 + 5 0.000000000 -0.666666667 0.000000000 + 6 0.000000000 0.000000000 0.666666667 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.666666667 0.000000000 ) + + ************************************************************************** + freq ( 1) = 9.744077 [THz] = 325.027411 [cm-1] + freq ( 2) = 9.744077 [THz] = 325.027411 [cm-1] + freq ( 3) = 15.077902 [THz] = 502.944676 [cm-1] + freq ( 4) = 22.339301 [THz] = 745.158880 [cm-1] + freq ( 5) = 22.339301 [THz] = 745.158880 [cm-1] + freq ( 6) = 26.067326 [THz] = 869.512407 [cm-1] + ************************************************************************** + + Mode symmetry, C_2v (mm2) point group: + + freq ( 1 - 1) = 325.0 [cm-1] --> B_1 D_3 S_3 + freq ( 2 - 2) = 325.0 [cm-1] --> B_2 D_4 S_4 + freq ( 3 - 3) = 502.9 [cm-1] --> A_1 D_1 S_1 + freq ( 4 - 4) = 745.2 [cm-1] --> B_1 D_3 S_3 + freq ( 5 - 5) = 745.2 [cm-1] --> B_2 D_4 S_4 + freq ( 6 - 6) = 869.5 [cm-1] --> A_1 D_1 S_1 + + Calculation of q = 0.6666667 -0.0000000 0.6666667 + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 199 8801 8801 1917 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + + The potential is recalculated from file : + ./_ph0/sic.q_4/sic.save/charge-density.dat + + Starting wfc are 13 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 10.4 + + total cpu time spent up to now is 66.0 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + the Fermi energy is 9.3777 ev + + Writing output data file sic.save + +Possibly too few bands at point 1 0.00000 0.00000 0.00000 + +Possibly too few bands at point 2 0.66667 -0.00000 0.66667 + +Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 4 0.50000 0.16667 0.50000 + +Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 + +Possibly too few bands at point 6 0.33333 0.33333 0.33333 + +Possibly too few bands at point 7 0.50000 -0.50000 0.50000 + +Possibly too few bands at point 8 1.16667 -0.50000 1.16667 + +Possibly too few bands at point 9 0.00000 0.33333 0.00000 + +Possibly too few bands at point 10 0.66667 0.33333 0.66667 + +Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 + +Possibly too few bands at point 12 0.50000 0.50000 0.50000 + +Possibly too few bands at point 13 0.66667 -0.33333 0.66667 + +Possibly too few bands at point 14 1.33333 -0.33333 1.33333 + +Possibly too few bands at point 15 0.50000 -0.16667 0.50000 + +Possibly too few bands at point 16 1.16667 -0.16667 1.16667 + +Possibly too few bands at point 17 0.33333 0.00000 0.33333 + +Possibly too few bands at point 18 1.00000 -0.00000 1.00000 + +Possibly too few bands at point 19 0.00000 0.66667 0.00000 + +Possibly too few bands at point 20 0.66667 0.66667 0.66667 + +Possibly too few bands at point 21 0.83333 -0.16667 0.83333 + +Possibly too few bands at point 22 1.50000 -0.16667 1.50000 + +Possibly too few bands at point 23 0.66667 -0.00000 0.66667 + +Possibly too few bands at point 24 1.33333 -0.00000 1.33333 + +Possibly too few bands at point 25 0.00000 -1.00000 0.00000 + +Possibly too few bands at point 26 0.66667 -1.00000 0.66667 + +Possibly too few bands at point 27 0.66667 -0.33333 1.00000 + +Possibly too few bands at point 28 1.33333 -0.33333 1.66667 + +Possibly too few bands at point 29 0.50000 -0.16667 0.83333 + +Possibly too few bands at point 30 1.16667 -0.16667 1.50000 + +Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 + +Possibly too few bands at point 32 0.33333 -1.00000 0.66667 + +Possibly too few bands at point 33 0.16667 0.16667 0.16667 + +Possibly too few bands at point 34 0.83333 0.16667 0.83333 + +Possibly too few bands at point 35 0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 36 0.83333 -0.16667 0.50000 + +Possibly too few bands at point 37 0.16667 -0.16667 0.16667 + +Possibly too few bands at point 38 0.83333 -0.16667 0.83333 + +Possibly too few bands at point 39 -0.16667 0.16667 0.16667 + +Possibly too few bands at point 40 0.50000 0.16667 0.83333 + +Possibly too few bands at point 41 -0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 42 0.50000 -0.16667 0.50000 + +Possibly too few bands at point 43 0.33333 0.33333 0.33333 + +Possibly too few bands at point 44 1.00000 0.33333 1.00000 + +Possibly too few bands at point 45 0.33333 -0.33333 -0.33333 + +Possibly too few bands at point 46 1.00000 -0.33333 0.33333 + +Possibly too few bands at point 47 0.33333 -0.33333 0.33333 + +Possibly too few bands at point 48 1.00000 -0.33333 1.00000 + +Possibly too few bands at point 49 -0.33333 0.33333 0.33333 + +Possibly too few bands at point 50 0.33333 0.33333 1.00000 + +Possibly too few bands at point 51 -0.33333 -0.33333 -0.33333 + +Possibly too few bands at point 52 0.33333 -0.33333 0.33333 + +Possibly too few bands at point 53 -0.50000 -0.50000 -0.50000 + +Possibly too few bands at point 54 0.16667 -0.50000 0.16667 + +Possibly too few bands at point 55 -0.50000 0.50000 0.50000 + +Possibly too few bands at point 56 0.16667 0.50000 1.16667 + +Possibly too few bands at point 57 0.00000 0.00000 -0.33333 + +Possibly too few bands at point 58 0.66667 -0.00000 0.33333 + +Possibly too few bands at point 59 0.33333 0.00000 0.00000 + +Possibly too few bands at point 60 1.00000 -0.00000 0.66667 + +Possibly too few bands at point 61 0.00000 -0.33333 0.00000 + +Possibly too few bands at point 62 0.66667 -0.33333 0.66667 + +Possibly too few bands at point 63 0.16667 0.50000 0.16667 + +Possibly too few bands at point 64 0.83333 0.50000 0.83333 + +Possibly too few bands at point 65 -0.16667 0.16667 -0.50000 + +Possibly too few bands at point 66 0.50000 0.16667 0.16667 + +Possibly too few bands at point 67 0.50000 0.16667 0.16667 + +Possibly too few bands at point 68 1.16667 0.16667 0.83333 + +Possibly too few bands at point 69 0.16667 -0.50000 -0.16667 + +Possibly too few bands at point 70 0.83333 -0.50000 0.50000 + +Possibly too few bands at point 71 -0.16667 -0.16667 0.50000 + +Possibly too few bands at point 72 0.50000 -0.16667 1.16667 + +Possibly too few bands at point 73 0.16667 -0.16667 -0.50000 + +Possibly too few bands at point 74 0.83333 -0.16667 0.16667 + +Possibly too few bands at point 75 0.16667 -0.50000 0.16667 + +Possibly too few bands at point 76 0.83333 -0.50000 0.83333 + +Possibly too few bands at point 77 -0.16667 0.50000 0.16667 + +Possibly too few bands at point 78 0.50000 0.50000 0.83333 + +Possibly too few bands at point 79 -0.16667 -0.50000 -0.16667 + +Possibly too few bands at point 80 0.50000 -0.50000 0.50000 + +Possibly too few bands at point 81 0.16667 -0.16667 0.50000 + +Possibly too few bands at point 82 0.83333 -0.16667 1.16667 + +Possibly too few bands at point 83 0.16667 0.16667 -0.50000 + +Possibly too few bands at point 84 0.83333 0.16667 0.16667 + +Possibly too few bands at point 85 -0.16667 -0.16667 -0.50000 + +Possibly too few bands at point 86 0.50000 -0.16667 0.16667 + +Possibly too few bands at point 87 -0.16667 0.16667 0.50000 + +Possibly too few bands at point 88 0.50000 0.16667 1.16667 + +Possibly too few bands at point 89 -0.66667 -0.33333 -0.66667 + +Possibly too few bands at point 90 0.00000 -0.33333 0.00000 + +Possibly too few bands at point 91 0.66667 -0.66667 0.33333 + +Possibly too few bands at point 92 1.33333 -0.66667 1.00000 + +Possibly too few bands at point 93 -0.33333 -0.66667 -0.66667 + +Possibly too few bands at point 94 0.33333 -0.66667 0.00000 + +Possibly too few bands at point 95 -0.66667 0.33333 0.66667 + +Possibly too few bands at point 96 0.00000 0.33333 1.33333 + +Possibly too few bands at point 97 0.66667 0.66667 -0.33333 + +Possibly too few bands at point 98 1.33333 0.66667 0.33333 + +Possibly too few bands at point 99 -0.66667 0.66667 0.33333 + +Possibly too few bands at point 100 0.00000 0.66667 1.00000 + +Possibly too few bands at point 101 -0.66667 0.33333 -0.66667 + +Possibly too few bands at point 102 0.00000 0.33333 0.00000 + +Possibly too few bands at point 103 0.66667 -0.33333 -0.66667 + +Possibly too few bands at point 104 1.33333 -0.33333 0.00000 + +Possibly too few bands at point 105 0.66667 0.33333 0.66667 + +Possibly too few bands at point 106 1.33333 0.33333 1.33333 + +Possibly too few bands at point 107 -0.66667 0.66667 -0.33333 + +Possibly too few bands at point 108 0.00000 0.66667 0.33333 + +Possibly too few bands at point 109 -0.66667 -0.66667 0.33333 + +Possibly too few bands at point 110 0.00000 -0.66667 1.00000 + +Possibly too few bands at point 111 0.66667 0.66667 0.33333 + +Possibly too few bands at point 112 1.33333 0.66667 1.00000 + +Possibly too few bands at point 113 0.66667 -0.66667 -0.33333 + +Possibly too few bands at point 114 1.33333 -0.66667 0.33333 + +Possibly too few bands at point 115 -0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 116 0.16667 -0.16667 0.16667 + +Possibly too few bands at point 117 0.50000 -0.50000 0.16667 + +Possibly too few bands at point 118 1.16667 -0.50000 0.83333 + +Possibly too few bands at point 119 -0.16667 -0.50000 -0.50000 + +Possibly too few bands at point 120 0.50000 -0.50000 0.16667 + +Possibly too few bands at point 121 -0.50000 0.16667 0.50000 + +Possibly too few bands at point 122 0.16667 0.16667 1.16667 + +Possibly too few bands at point 123 0.50000 0.50000 -0.16667 + +Possibly too few bands at point 124 1.16667 0.50000 0.50000 + +Possibly too few bands at point 125 -0.50000 0.50000 0.16667 + +Possibly too few bands at point 126 0.16667 0.50000 0.83333 + +Possibly too few bands at point 127 -0.50000 0.16667 -0.50000 + +Possibly too few bands at point 128 0.16667 0.16667 0.16667 + +Possibly too few bands at point 129 0.50000 -0.16667 -0.50000 + +Possibly too few bands at point 130 1.16667 -0.16667 0.16667 + +Possibly too few bands at point 131 0.50000 0.16667 0.50000 + +Possibly too few bands at point 132 1.16667 0.16667 1.16667 + +Possibly too few bands at point 133 -0.50000 0.50000 -0.16667 + +Possibly too few bands at point 134 0.16667 0.50000 0.50000 + +Possibly too few bands at point 135 -0.50000 -0.50000 0.16667 + +Possibly too few bands at point 136 0.16667 -0.50000 0.83333 + +Possibly too few bands at point 137 0.50000 0.50000 0.16667 + +Possibly too few bands at point 138 1.16667 0.50000 0.83333 + +Possibly too few bands at point 139 0.50000 -0.50000 -0.16667 + +Possibly too few bands at point 140 1.16667 -0.50000 0.50000 + +Possibly too few bands at point 141 -0.33333 0.00000 -0.33333 + +Possibly too few bands at point 142 0.33333 -0.00000 0.33333 + +Possibly too few bands at point 143 0.33333 -0.33333 0.00000 + +Possibly too few bands at point 144 1.00000 -0.33333 0.66667 + +Possibly too few bands at point 145 0.00000 -0.33333 -0.33333 + +Possibly too few bands at point 146 0.66667 -0.33333 0.33333 + +Possibly too few bands at point 147 -0.33333 0.00000 0.33333 + +Possibly too few bands at point 148 0.33333 -0.00000 1.00000 + +Possibly too few bands at point 149 0.33333 0.33333 0.00000 + +Possibly too few bands at point 150 1.00000 0.33333 0.66667 + +Possibly too few bands at point 151 -0.33333 0.33333 0.00000 + +Possibly too few bands at point 152 0.33333 0.33333 0.66667 + +Possibly too few bands at point 153 0.00000 0.00000 -0.66667 + +Possibly too few bands at point 154 0.66667 -0.00000 0.00000 + +Possibly too few bands at point 155 0.66667 0.00000 0.00000 + +Possibly too few bands at point 156 1.33333 -0.00000 0.66667 + +Possibly too few bands at point 157 0.00000 -0.66667 0.00000 + +Possibly too few bands at point 158 0.66667 -0.66667 0.66667 + +Possibly too few bands at point 159 -0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 160 -0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 161 0.83333 -0.83333 0.16667 + +Possibly too few bands at point 162 1.50000 -0.83333 0.83333 + +Possibly too few bands at point 163 -0.16667 -0.83333 -0.83333 + +Possibly too few bands at point 164 0.50000 -0.83333 -0.16667 + +Possibly too few bands at point 165 -0.83333 0.16667 0.83333 + +Possibly too few bands at point 166 -0.16667 0.16667 1.50000 + +Possibly too few bands at point 167 0.83333 0.83333 -0.16667 + +Possibly too few bands at point 168 1.50000 0.83333 0.50000 + +Possibly too few bands at point 169 -0.83333 0.83333 0.16667 + +Possibly too few bands at point 170 -0.16667 0.83333 0.83333 + +Possibly too few bands at point 171 -0.83333 0.16667 -0.83333 + +Possibly too few bands at point 172 -0.16667 0.16667 -0.16667 + +Possibly too few bands at point 173 0.83333 -0.16667 -0.83333 + +Possibly too few bands at point 174 1.50000 -0.16667 -0.16667 + +Possibly too few bands at point 175 0.83333 0.16667 0.83333 + +Possibly too few bands at point 176 1.50000 0.16667 1.50000 + +Possibly too few bands at point 177 -0.83333 0.83333 -0.16667 + +Possibly too few bands at point 178 -0.16667 0.83333 0.50000 + +Possibly too few bands at point 179 -0.83333 -0.83333 0.16667 + +Possibly too few bands at point 180 -0.16667 -0.83333 0.83333 + +Possibly too few bands at point 181 0.83333 0.83333 0.16667 + +Possibly too few bands at point 182 1.50000 0.83333 0.83333 + +Possibly too few bands at point 183 0.83333 -0.83333 -0.16667 + +Possibly too few bands at point 184 1.50000 -0.83333 0.50000 + +Possibly too few bands at point 185 -0.66667 0.00000 -0.66667 + +Possibly too few bands at point 186 0.00000 -0.00000 0.00000 + +Possibly too few bands at point 187 0.66667 -0.66667 0.00000 + +Possibly too few bands at point 188 1.33333 -0.66667 0.66667 + +Possibly too few bands at point 189 0.00000 -0.66667 -0.66667 + +Possibly too few bands at point 190 0.66667 -0.66667 0.00000 + +Possibly too few bands at point 191 -0.66667 0.00000 0.66667 + +Possibly too few bands at point 192 0.00000 -0.00000 1.33333 + +Possibly too few bands at point 193 0.66667 0.66667 0.00000 + +Possibly too few bands at point 194 1.33333 0.66667 0.66667 + +Possibly too few bands at point 195 -0.66667 0.66667 0.00000 + +Possibly too few bands at point 196 0.00000 0.66667 0.66667 + +Possibly too few bands at point 197 0.00000 0.00000 1.00000 + +Possibly too few bands at point 198 0.66667 -0.00000 1.66667 + +Possibly too few bands at point 199 -0.66667 -0.33333 -1.00000 + +Possibly too few bands at point 200 0.00000 -0.33333 -0.33333 + +Possibly too few bands at point 201 1.00000 -0.66667 0.33333 + +Possibly too few bands at point 202 1.66667 -0.66667 1.00000 + +Possibly too few bands at point 203 -0.33333 -1.00000 -0.66667 + +Possibly too few bands at point 204 0.33333 -1.00000 0.00000 + +Possibly too few bands at point 205 -0.66667 0.33333 1.00000 + +Possibly too few bands at point 206 0.00000 0.33333 1.66667 + +Possibly too few bands at point 207 1.00000 0.66667 -0.33333 + +Possibly too few bands at point 208 1.66667 0.66667 0.33333 + +Possibly too few bands at point 209 0.33333 -1.00000 0.66667 + +Possibly too few bands at point 210 1.00000 -1.00000 1.33333 + +Possibly too few bands at point 211 -1.00000 -0.66667 -0.33333 + +Possibly too few bands at point 212 -0.33333 -0.66667 0.33333 + +Possibly too few bands at point 213 -1.00000 0.66667 0.33333 + +Possibly too few bands at point 214 -0.33333 0.66667 1.00000 + +Possibly too few bands at point 215 0.66667 0.33333 -1.00000 + +Possibly too few bands at point 216 1.33333 0.33333 -0.33333 + +Possibly too few bands at point 217 -0.33333 1.00000 0.66667 + +Possibly too few bands at point 218 0.33333 1.00000 1.33333 + +Possibly too few bands at point 219 0.33333 1.00000 -0.66667 + +Possibly too few bands at point 220 1.00000 1.00000 0.00000 + +Possibly too few bands at point 221 -0.50000 -0.16667 -0.83333 + +Possibly too few bands at point 222 0.16667 -0.16667 -0.16667 + +Possibly too few bands at point 223 0.83333 -0.50000 0.16667 + +Possibly too few bands at point 224 1.50000 -0.50000 0.83333 + +Possibly too few bands at point 225 -0.16667 -0.83333 -0.50000 + +Possibly too few bands at point 226 0.50000 -0.83333 0.16667 + +Possibly too few bands at point 227 -0.50000 0.16667 0.83333 + +Possibly too few bands at point 228 0.16667 0.16667 1.50000 + +Possibly too few bands at point 229 0.83333 0.50000 -0.16667 + +Possibly too few bands at point 230 1.50000 0.50000 0.50000 + +Possibly too few bands at point 231 0.16667 -0.83333 0.50000 + +Possibly too few bands at point 232 0.83333 -0.83333 1.16667 + +Possibly too few bands at point 233 -0.83333 -0.50000 -0.16667 + +Possibly too few bands at point 234 -0.16667 -0.50000 0.50000 + +Possibly too few bands at point 235 -0.83333 0.50000 0.16667 + +Possibly too few bands at point 236 -0.16667 0.50000 0.83333 + +Possibly too few bands at point 237 0.50000 0.16667 -0.83333 + +Possibly too few bands at point 238 1.16667 0.16667 -0.16667 + +Possibly too few bands at point 239 -0.16667 0.83333 0.50000 + +Possibly too few bands at point 240 0.50000 0.83333 1.16667 + +Possibly too few bands at point 241 0.16667 0.83333 -0.50000 + +Possibly too few bands at point 242 0.83333 0.83333 0.16667 + +Possibly too few bands at point 243 0.33333 -1.00000 0.00000 + +Possibly too few bands at point 244 1.00000 -1.00000 0.66667 + +Possibly too few bands at point 245 0.00000 0.33333 1.00000 + +Possibly too few bands at point 246 0.66667 0.33333 1.66667 + +Possibly too few bands at point 247 -1.00000 0.00000 0.33333 + +Possibly too few bands at point 248 -0.33333 -0.00000 1.00000 + +Possibly too few bands at point 249 0.00000 -0.33333 -1.00000 + +Possibly too few bands at point 250 0.66667 -0.33333 -0.33333 + +Possibly too few bands at point 251 1.00000 0.00000 -0.33333 + +Possibly too few bands at point 252 1.66667 -0.00000 0.33333 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + + celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.5000 0.0000 0.5000 ) + a(2) = ( 0.0000 0.5000 0.5000 ) + a(3) = ( -0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.0000 -1.0000 1.0000 ) + b(2) = ( 1.0000 1.0000 1.0000 ) + b(3) = ( -1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.6666667 -0.0000000 0.6666667 ) + + 2 Sym.Ops. (no q -> -q+G ) + + + G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) + + number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + Mode symmetry, C_s (m) point group: + + + Atomic displacements: + There are 6 irreducible representations + + Representation 1 1 modes -A' To be done + + Representation 2 1 modes -A' To be done + + Representation 3 1 modes -A' To be done + + Representation 4 1 modes -A' To be done + + Representation 5 1 modes -A'' To be done + + Representation 6 1 modes -A'' To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 17m54.52s CPU 8m57.92s WALL + + + + Representation # 1 mode # 1 + + Self-consistent Calculation + + iter # 1 total cpu time : 546.4 secs av.it.: 6.2 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.386E-05 + + iter # 2 total cpu time : 557.3 secs av.it.: 8.8 + thresh= 6.622E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-05 + + iter # 3 total cpu time : 567.5 secs av.it.: 8.2 + thresh= 5.264E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-07 + + iter # 4 total cpu time : 578.0 secs av.it.: 8.4 + thresh= 4.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-08 + + iter # 5 total cpu time : 588.6 secs av.it.: 8.5 + thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.109E-10 + + iter # 6 total cpu time : 599.1 secs av.it.: 8.5 + thresh= 2.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.538E-12 + + iter # 7 total cpu time : 609.7 secs av.it.: 8.6 + thresh= 2.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.552E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 mode # 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 617.6 secs av.it.: 5.4 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.575E-06 + + iter # 2 total cpu time : 628.6 secs av.it.: 9.0 + thresh= 3.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.953E-06 + + iter # 3 total cpu time : 639.2 secs av.it.: 8.5 + thresh= 2.440E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-07 + + iter # 4 total cpu time : 649.4 secs av.it.: 8.1 + thresh= 5.095E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-09 + + iter # 5 total cpu time : 660.0 secs av.it.: 8.5 + thresh= 5.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.418E-10 + + iter # 6 total cpu time : 670.5 secs av.it.: 8.4 + thresh= 1.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-11 + + iter # 7 total cpu time : 681.2 secs av.it.: 8.6 + thresh= 3.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.775E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 mode # 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 689.7 secs av.it.: 6.1 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.230E-05 + + iter # 2 total cpu time : 700.5 secs av.it.: 8.8 + thresh= 6.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.528E-05 + + iter # 3 total cpu time : 710.8 secs av.it.: 8.2 + thresh= 5.028E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.556E-07 + + iter # 4 total cpu time : 721.3 secs av.it.: 8.3 + thresh= 7.454E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-08 + + iter # 5 total cpu time : 731.9 secs av.it.: 8.5 + thresh= 1.053E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.132E-10 + + iter # 6 total cpu time : 742.4 secs av.it.: 8.5 + thresh= 2.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.567E-12 + + iter # 7 total cpu time : 753.1 secs av.it.: 8.6 + thresh= 2.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.365E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 4 mode # 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 761.1 secs av.it.: 5.5 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-05 + + iter # 2 total cpu time : 772.0 secs av.it.: 9.0 + thresh= 4.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-05 + + iter # 3 total cpu time : 782.4 secs av.it.: 8.2 + thresh= 5.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.854E-07 + + iter # 4 total cpu time : 792.8 secs av.it.: 8.3 + thresh= 4.306E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.949E-09 + + iter # 5 total cpu time : 803.1 secs av.it.: 8.2 + thresh= 5.431E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-10 + + iter # 6 total cpu time : 813.8 secs av.it.: 8.6 + thresh= 1.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-11 + + iter # 7 total cpu time : 824.5 secs av.it.: 8.6 + thresh= 3.840E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 5 mode # 5 + + Self-consistent Calculation + + iter # 1 total cpu time : 832.0 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.614E-07 + + iter # 2 total cpu time : 842.8 secs av.it.: 8.8 + thresh= 8.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.358E-08 + + iter # 3 total cpu time : 853.5 secs av.it.: 8.6 + thresh= 1.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-10 + + iter # 4 total cpu time : 863.8 secs av.it.: 8.2 + thresh= 1.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.375E-12 + + iter # 5 total cpu time : 874.1 secs av.it.: 8.2 + thresh= 1.837E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.479E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 6 mode # 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 882.3 secs av.it.: 5.7 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.798E-06 + + iter # 2 total cpu time : 893.2 secs av.it.: 8.8 + thresh= 2.607E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.450E-07 + + iter # 3 total cpu time : 903.8 secs av.it.: 8.6 + thresh= 5.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-10 + + iter # 4 total cpu time : 914.3 secs av.it.: 8.5 + thresh= 1.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.188E-12 + + iter # 5 total cpu time : 924.6 secs av.it.: 8.1 + thresh= 2.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.613E-15 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 12 + List of q in the star: + 1 0.666666667 0.000000000 0.666666667 + 2 -0.666666667 0.000000000 -0.666666667 + 3 0.666666667 -0.666666667 0.000000000 + 4 0.000000000 -0.666666667 0.666666667 + 5 0.000000000 -0.666666667 -0.666666667 + 6 -0.666666667 0.000000000 0.666666667 + 7 0.666666667 0.666666667 0.000000000 + 8 -0.666666667 -0.666666667 0.000000000 + 9 -0.666666667 0.666666667 0.000000000 + 10 0.666666667 0.000000000 -0.666666667 + 11 0.000000000 0.666666667 0.666666667 + 12 0.000000000 0.666666667 -0.666666667 + + Diagonalizing the dynamical matrix + + q = ( 0.666666667 -0.000000000 0.666666667 ) + + ************************************************************************** + freq ( 1) = 10.086387 [THz] = 336.445641 [cm-1] + freq ( 2) = 13.796464 [THz] = 460.200509 [cm-1] + freq ( 3) = 15.873857 [THz] = 529.494876 [cm-1] + freq ( 4) = 21.902462 [THz] = 730.587478 [cm-1] + freq ( 5) = 22.151414 [THz] = 738.891628 [cm-1] + freq ( 6) = 25.021527 [THz] = 834.628290 [cm-1] + ************************************************************************** + + Mode symmetry, C_s (m) point group: + + freq ( 1 - 1) = 336.4 [cm-1] --> A'' + freq ( 2 - 2) = 460.2 [cm-1] --> A' + freq ( 3 - 3) = 529.5 [cm-1] --> A' + freq ( 4 - 4) = 730.6 [cm-1] --> A'' + freq ( 5 - 5) = 738.9 [cm-1] --> A' + freq ( 6 - 6) = 834.6 [cm-1] --> A' + + init_run : 1.10s CPU 0.55s WALL ( 3 calls) + electrons : 130.18s CPU 65.15s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) + potinit : 0.05s CPU 0.02s WALL ( 3 calls) + + Called by electrons: + c_bands : 130.17s CPU 65.15s WALL ( 3 calls) + v_of_rho : 0.04s CPU 0.02s WALL ( 4 calls) + + Called by c_bands: + init_us_2 : 9.40s CPU 4.72s WALL ( 11420 calls) + cegterg : 98.79s CPU 49.44s WALL ( 514 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 1445.72s CPU 723.51s WALL ( 100923 calls) + g_psi : 1.02s CPU 0.51s WALL ( 5352 calls) + cdiaghg : 0.54s CPU 0.26s WALL ( 5866 calls) + + Called by h_psi: + add_vuspsi : 9.03s CPU 4.46s WALL ( 100923 calls) + + General routines + calbec : 19.25s CPU 9.54s WALL ( 204780 calls) + fft : 1.42s CPU 0.71s WALL ( 454 calls) + ffts : 5.32s CPU 2.68s WALL ( 1874 calls) + fftw : 1606.94s CPU 804.29s WALL ( 860368 calls) + davcio : 1.60s CPU 0.79s WALL ( 48733 calls) + + Parallel routines + fft_scatter : 62.31s CPU 31.22s WALL ( 862696 calls) + + PHONON : 30m47.21s CPU 15m24.70s WALL + + INITIALIZATION: + phq_setup : 0.06s CPU 0.03s WALL ( 4 calls) + phq_init : 2.64s CPU 1.32s WALL ( 4 calls) + + phq_init : 2.64s CPU 1.32s WALL ( 4 calls) + init_vloc : 0.02s CPU 0.01s WALL ( 4 calls) + init_us_1 : 0.43s CPU 0.22s WALL ( 4 calls) + + DYNAMICAL MATRIX: + dynmat0 : 0.98s CPU 0.49s WALL ( 4 calls) + phqscf : 1711.93s CPU 856.98s WALL ( 4 calls) + dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls) + + phqscf : 1711.93s CPU 856.98s WALL ( 4 calls) + solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls) + drhodv : 2.63s CPU 1.33s WALL ( 18 calls) + + dynmat0 : 0.98s CPU 0.49s WALL ( 4 calls) + dynmat_us : 0.88s CPU 0.44s WALL ( 4 calls) + d2ionq : 0.10s CPU 0.05s WALL ( 4 calls) + + dynmat_us : 0.88s CPU 0.44s WALL ( 4 calls) + + phqscf : 1711.93s CPU 856.98s WALL ( 4 calls) + solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls) + + solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls) + dvqpsi_us : 32.71s CPU 16.39s WALL ( 1638 calls) + ortho : 1.42s CPU 0.70s WALL ( 9626 calls) + cgsolve : 1367.14s CPU 684.17s WALL ( 9626 calls) + incdrhoscf : 160.91s CPU 80.60s WALL ( 9626 calls) + vpsifft : 130.72s CPU 65.49s WALL ( 7988 calls) + dv_of_drho : 1.32s CPU 0.66s WALL ( 130 calls) + mix_pot : 0.48s CPU 0.27s WALL ( 105 calls) + ef_shift : 0.20s CPU 0.10s WALL ( 10 calls) + localdos : 0.53s CPU 0.27s WALL ( 2 calls) + psymdvscf : 3.96s CPU 1.98s WALL ( 105 calls) + + dvqpsi_us : 32.71s CPU 16.39s WALL ( 1638 calls) + dvqpsi_us_on : 0.63s CPU 0.31s WALL ( 1638 calls) + + cgsolve : 1367.14s CPU 684.17s WALL ( 9626 calls) + ch_psi : 1355.24s CPU 678.27s WALL ( 94543 calls) + + ch_psi : 1355.24s CPU 678.27s WALL ( 94543 calls) + last : 28.81s CPU 14.37s WALL ( 94543 calls) + + add_vuspsi : 9.03s CPU 4.46s WALL ( 100923 calls) + + incdrhoscf : 160.91s CPU 80.60s WALL ( 9626 calls) + + + General routines + calbec : 19.25s CPU 9.54s WALL ( 204780 calls) + fft : 1.42s CPU 0.71s WALL ( 454 calls) + ffts : 5.32s CPU 2.68s WALL ( 1874 calls) + fftw : 1606.94s CPU 804.29s WALL ( 860368 calls) + davcio : 1.60s CPU 0.79s WALL ( 48733 calls) + write_rec : 0.22s CPU 0.13s WALL ( 123 calls) + + + PHONON : 30m47.21s CPU 15m24.70s WALL + + + This run was terminated on: 12:43:11 21Jun2016 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_trev/benchmark.out.SVN.inp=scf.in.args=1 b/test-suite/epw_trev/benchmark.out.SVN.inp=scf.in.args=1 new file mode 100644 index 000000000..429227887 --- /dev/null +++ b/test-suite/epw_trev/benchmark.out.SVN.inp=scf.in.args=1 @@ -0,0 +1,369 @@ + + Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:24: 5 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + HOST : @host@ + ARCH : x86_64 + CC : cc + CPP : cpp + F90 : mpif90 + F77 : gfortran + DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA + BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a + LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a + FFT LIBS : + MASS LIBS : + + Parallel version (MPI), running on 1 processors + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 169 8801 8801 1471 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 + k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 + k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 + k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 + k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 + k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 + k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 + k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 + k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 + k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 + k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 + k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 + k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 + k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + Arrays for rho mixing 3.30 Mb ( 27000, 8) + + Initial potential from superposition of free atoms + + starting charge 7.99947, renormalised to 8.00000 + Starting wfc are 13 randomized atomic wfcs + + total cpu time spent up to now is 0.6 secs + + per-process dynamical memory: 9.0 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.0 secs + + total energy = -19.25222141 Ry + Harris-Foulkes estimate = -19.53809509 Ry + estimated scf accuracy < 0.42803172 Ry + + iteration # 2 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.35E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.5 secs + + total energy = -19.36740874 Ry + Harris-Foulkes estimate = -19.45280451 Ry + estimated scf accuracy < 0.16176885 Ry + + iteration # 3 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.02E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.9 secs + + total energy = -19.39871428 Ry + Harris-Foulkes estimate = -19.39882329 Ry + estimated scf accuracy < 0.00078165 Ry + + iteration # 4 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.77E-06, avg # of iterations = 2.4 + + total cpu time spent up to now is 2.4 secs + + total energy = -19.39891314 Ry + Harris-Foulkes estimate = -19.39893639 Ry + estimated scf accuracy < 0.00004784 Ry + + iteration # 5 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.98E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.8 secs + + total energy = -19.39892200 Ry + Harris-Foulkes estimate = -19.39892202 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 6 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.91E-09, avg # of iterations = 2.2 + + total cpu time spent up to now is 3.3 secs + + total energy = -19.39892211 Ry + Harris-Foulkes estimate = -19.39892211 Ry + estimated scf accuracy < 5.3E-09 Ry + + iteration # 7 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.68E-11, avg # of iterations = 2.2 + + total cpu time spent up to now is 3.7 secs + + total energy = -19.39892211 Ry + Harris-Foulkes estimate = -19.39892211 Ry + estimated scf accuracy < 5.8E-10 Ry + + iteration # 8 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.22E-12, avg # of iterations = 2.1 + + total cpu time spent up to now is 4.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): + + -6.0513 9.2489 9.2489 9.2489 + + k =-0.1667 0.1667-0.1667 ( 1092 PWs) bands (ev): + + -5.5101 6.9101 8.9154 8.9154 + + k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev): + + -3.9706 3.1077 8.3969 8.3969 + + k = 0.5000-0.5000 0.5000 ( 1104 PWs) bands (ev): + + -2.4249 0.7032 8.1867 8.1867 + + k = 0.0000 0.3333 0.0000 ( 1094 PWs) bands (ev): + + -5.3294 7.5099 8.1345 8.1345 + + k =-0.1667 0.5000-0.1667 ( 1089 PWs) bands (ev): + + -4.1135 4.5224 7.4559 7.4964 + + k = 0.6667-0.3333 0.6667 ( 1095 PWs) bands (ev): + + -2.2920 1.4868 6.4821 7.4856 + + k = 0.5000-0.1667 0.5000 ( 1095 PWs) bands (ev): + + -2.8842 2.3484 6.0497 8.0871 + + k = 0.3333 0.0000 0.3333 ( 1089 PWs) bands (ev): + + -4.6298 5.3983 6.8027 8.8651 + + k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev): + + -3.2593 4.2706 6.6272 6.6272 + + k = 0.8333-0.1667 0.8333 ( 1100 PWs) bands (ev): + + -1.6705 2.4506 4.8857 6.4564 + + k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): + + -1.3443 2.2370 3.5914 7.0624 + + k = 0.0000-1.0000 0.0000 ( 1106 PWs) bands (ev): + + -0.9501 1.4669 6.0455 6.0455 + + k = 0.6667-0.3333 1.0000 ( 1094 PWs) bands (ev): + + -2.6725 3.3576 5.1325 6.8174 + + k = 0.5000-0.1667 0.8333 ( 1098 PWs) bands (ev): + + -1.3242 1.8821 4.5356 6.1101 + + k =-0.3333-1.0000 0.0000 ( 1098 PWs) bands (ev): + + -0.7676 1.9789 4.7215 4.8414 + + the Fermi energy is 9.3777 ev + +! total energy = -19.39892211 Ry + Harris-Foulkes estimate = -19.39892211 Ry + estimated scf accuracy < 4.1E-11 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 5.26271911 Ry + hartree contribution = 2.32350095 Ry + xc contribution = -6.05805069 Ry + ewald contribution = -20.92722319 Ry + smearing contrib. (-TS) = 0.00013171 Ry + + convergence has been achieved in 8 iterations + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + entering subroutine stress ... + + total stress (Ry/bohr**3) (kbar) P= -31.23 + -0.00021230 -0.00000000 -0.00000000 -31.23 -0.00 -0.00 + -0.00000000 -0.00021230 -0.00000000 -0.00 -31.23 -0.00 + 0.00000000 0.00000000 -0.00021230 0.00 0.00 -31.23 + + + Writing output data file sic.save + + init_run : 1.11s CPU 0.56s WALL ( 1 calls) + electrons : 7.16s CPU 3.60s WALL ( 1 calls) + forces : 0.08s CPU 0.04s WALL ( 1 calls) + stress : 0.24s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.84s CPU 0.42s WALL ( 1 calls) + potinit : 0.02s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 5.94s CPU 2.98s WALL ( 8 calls) + sum_band : 1.11s CPU 0.56s WALL ( 8 calls) + v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls) + mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) + + Called by c_bands: + init_us_2 : 0.24s CPU 0.12s WALL ( 304 calls) + cegterg : 5.74s CPU 2.88s WALL ( 128 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 6.26s CPU 3.14s WALL ( 417 calls) + g_psi : 0.05s CPU 0.02s WALL ( 273 calls) + cdiaghg : 0.02s CPU 0.01s WALL ( 401 calls) + + Called by h_psi: + add_vuspsi : 0.04s CPU 0.02s WALL ( 417 calls) + + General routines + calbec : 0.05s CPU 0.02s WALL ( 497 calls) + fft : 0.10s CPU 0.05s WALL ( 40 calls) + fftw : 6.60s CPU 3.29s WALL ( 3980 calls) + davcio : 0.00s CPU 0.00s WALL ( 16 calls) + + Parallel routines + fft_scatter : 0.17s CPU 0.12s WALL ( 4020 calls) + + PWSCF : 8.74s CPU 4.42s WALL + + + This run was terminated on: 12:24: 9 21Jun2016 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_trev/benchmark.out.SVN.inp=scf_epw.in.args=1. b/test-suite/epw_trev/benchmark.out.SVN.inp=scf_epw.in.args=1. new file mode 100644 index 000000000..3b042eb17 --- /dev/null +++ b/test-suite/epw_trev/benchmark.out.SVN.inp=scf_epw.in.args=1. @@ -0,0 +1,299 @@ + + Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:11 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + HOST : @host@ + ARCH : x86_64 + CC : cc + CPP : cpp + F90 : mpif90 + F77 : gfortran + DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA + BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a + LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a + FFT LIBS : + MASS LIBS : + + Parallel version (MPI), running on 1 processors + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 559 559 163 8801 8801 1459 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 8.2370 a.u. + unit-cell volume = 139.7163 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) + + celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pz-vbc.UPF + MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for C read from file: + ./C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + C 4.00 12.01078 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926 + k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 + k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 + + Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) + + Largest allocated arrays est. size (Mb) dimensions + Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) + NL pseudopotentials 0.14 Mb ( 1113, 8) + Each V/rho on FFT grid 0.41 Mb ( 27000) + Each G-vector array 0.07 Mb ( 8801) + G-vector shells 0.00 Mb ( 140) + Largest temporary arrays est. size (Mb) dimensions + Auxiliary wavefunctions 0.27 Mb ( 1113, 16) + Each subspace H/S matrix 0.00 Mb ( 16, 16) + Each matrix 0.00 Mb ( 8, 4) + Arrays for rho mixing 3.30 Mb ( 27000, 8) + + Initial potential from superposition of free atoms + + starting charge 7.99947, renormalised to 8.00000 + Starting wfc are 13 randomized atomic wfcs + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -19.20611598 Ry + Harris-Foulkes estimate = -19.51925456 Ry + estimated scf accuracy < 0.46816999 Ry + + iteration # 2 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.85E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -19.33140500 Ry + Harris-Foulkes estimate = -19.41760032 Ry + estimated scf accuracy < 0.16183944 Ry + + iteration # 3 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.02E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.6 secs + + total energy = -19.36290762 Ry + Harris-Foulkes estimate = -19.36304741 Ry + estimated scf accuracy < 0.00095567 Ry + + iteration # 4 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.19E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.7 secs + + total energy = -19.36305649 Ry + Harris-Foulkes estimate = -19.36307220 Ry + estimated scf accuracy < 0.00003278 Ry + + iteration # 5 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.10E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.8 secs + + total energy = -19.36306433 Ry + Harris-Foulkes estimate = -19.36306439 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 6 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.9 secs + + total energy = -19.36306442 Ry + Harris-Foulkes estimate = -19.36306442 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.48E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): + + -5.9722 9.4063 9.4063 9.4063 + + k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev): + + -3.8791 3.1948 8.5390 8.5390 + + k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev): + + -3.1639 4.3869 6.7390 6.7390 + + k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): + + -1.2164 2.3102 3.6634 7.1810 + + the Fermi energy is 9.6354 ev + +! total energy = -19.36306442 Ry + Harris-Foulkes estimate = -19.36306442 Ry + estimated scf accuracy < 8.1E-11 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 5.25043090 Ry + hartree contribution = 2.39227923 Ry + xc contribution = -6.07868020 Ry + ewald contribution = -20.92722319 Ry + smearing contrib. (-TS) = 0.00012885 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + entering subroutine stress ... + + total stress (Ry/bohr**3) (kbar) P= -17.44 + -0.00011852 0.00000000 0.00000000 -17.44 0.00 0.00 + 0.00000000 -0.00011852 -0.00000000 0.00 -17.44 -0.00 + 0.00000000 -0.00000000 -0.00011852 0.00 -0.00 -17.44 + + + Writing output data file sic.save + + init_run : 0.47s CPU 0.24s WALL ( 1 calls) + electrons : 1.60s CPU 0.80s WALL ( 1 calls) + forces : 0.06s CPU 0.03s WALL ( 1 calls) + stress : 0.11s CPU 0.06s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.20s CPU 0.10s WALL ( 1 calls) + potinit : 0.02s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.23s CPU 0.61s WALL ( 7 calls) + sum_band : 0.28s CPU 0.14s WALL ( 7 calls) + v_of_rho : 0.07s CPU 0.03s WALL ( 8 calls) + mix_rho : 0.03s CPU 0.02s WALL ( 7 calls) + + Called by c_bands: + init_us_2 : 0.05s CPU 0.03s WALL ( 68 calls) + cegterg : 1.19s CPU 0.59s WALL ( 28 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 1.32s CPU 0.66s WALL ( 88 calls) + g_psi : 0.01s CPU 0.00s WALL ( 56 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls) + + Called by h_psi: + add_vuspsi : 0.01s CPU 0.00s WALL ( 88 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 108 calls) + fft : 0.09s CPU 0.05s WALL ( 36 calls) + fftw : 1.38s CPU 0.69s WALL ( 864 calls) + davcio : 0.00s CPU 0.00s WALL ( 4 calls) + + Parallel routines + fft_scatter : 0.06s CPU 0.03s WALL ( 900 calls) + + PWSCF : 2.32s CPU 1.16s WALL + + + This run was terminated on: 12:43:12 21Jun2016 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_trev/epw.in b/test-suite/epw_trev/epw.in new file mode 100644 index 000000000..e2b2485e8 --- /dev/null +++ b/test-suite/epw_trev/epw.in @@ -0,0 +1,68 @@ +-- +&inputepw + prefix = 'sic' + amass(1) = 28.0855 + amass(2) = 12.0107 + outdir = './' + + elph = .true. + kmaps = .false. + epbwrite = .true. + epbread = .false. + + epwwrite = .true. + epwread = .false. + + nbndsub = 4 + nbndskip = 0 + + wannierize = .true. + num_iter = 300 + iprint = 2 + dis_win_max = 12 + dis_froz_max= 7 + proj(1) = 'Si:sp3' + + iverbosity = 0 + + elinterp = .true. + phinterp = .true. + + tshuffle2 = .true. + tphases = .false. + + elecselfen = .true. + phonselfen = .true. + a2f = .true. + + parallel_k = .true. + parallel_q = .false. + + fsthick = 15 ! eV + eptemp = 2000 ! K + degaussw = 1.0 ! eV + + dvscf_dir = './save' + filukk = './SiC.ukk' + + nkf1 = 6 + nkf2 = 6 + nkf3 = 6 + + nqf1 = 6 + nqf2 = 6 + nqf3 = 6 + + nk1 = 3 + nk2 = 3 + nk3 = 3 + + nq1 = 3 + nq2 = 3 + nq3 = 3 + / + 4 cartesian + 0.000000000000 0.000000000000 0.000000000000 0.0740741 + -0.333333333333 0.333333333333 -0.333333333333 0.5925926 + 0.000000000000 0.666666666667 0.000000000000 0.4444444 + 0.666666666667 0.000000000000 0.666666666667 0.8888889 diff --git a/test-suite/epw_trev/nscf_epw.in b/test-suite/epw_trev/nscf_epw.in new file mode 100644 index 000000000..6b0316967 --- /dev/null +++ b/test-suite/epw_trev/nscf_epw.in @@ -0,0 +1,58 @@ + &control + calculation = 'nscf' + prefix = 'sic' + wf_collect = .false. + pseudo_dir = './' + outdir = './' + / + &system + ibrav = 2 + celldm(1) = 8.237 + nat = 2 + ntyp = 2 + ecutwfc = 60 + occupations = 'smearing' + smearing = 'mp' + degauss = 0.02 + nbnd = 4 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES + Si 28.0855 Si.pz-vbc.UPF + C 12.01078 C.UPF +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + C 0.25 0.25 0.25 +K_POINTS crystal +27 +0.0000000000000000 0.0000000000000000 0.0000000000000000 0.037037037037 +0.0000000000000000 0.0000000000000000 0.3333333333333333 0.037037037037 +0.0000000000000000 0.0000000000000000 0.6666666666666667 0.037037037037 +0.0000000000000000 0.3333333333333333 0.0000000000000000 0.037037037037 +0.0000000000000000 0.3333333333333333 0.3333333333333333 0.037037037037 +0.0000000000000000 0.3333333333333333 0.6666666666666667 0.037037037037 +0.0000000000000000 0.6666666666666667 0.0000000000000000 0.037037037037 +0.0000000000000000 0.6666666666666667 0.3333333333333333 0.037037037037 +0.0000000000000000 0.6666666666666667 0.6666666666666667 0.037037037037 +0.3333333333333333 0.0000000000000000 0.0000000000000000 0.037037037037 +0.3333333333333333 0.0000000000000000 0.3333333333333333 0.037037037037 +0.3333333333333333 0.0000000000000000 0.6666666666666667 0.037037037037 +0.3333333333333333 0.3333333333333333 0.0000000000000000 0.037037037037 +0.3333333333333333 0.3333333333333333 0.3333333333333333 0.037037037037 +0.3333333333333333 0.3333333333333333 0.6666666666666667 0.037037037037 +0.3333333333333333 0.6666666666666667 0.0000000000000000 0.037037037037 +0.3333333333333333 0.6666666666666667 0.3333333333333333 0.037037037037 +0.3333333333333333 0.6666666666666667 0.6666666666666667 0.037037037037 +0.6666666666666667 0.0000000000000000 0.0000000000000000 0.037037037037 +0.6666666666666667 0.0000000000000000 0.3333333333333333 0.037037037037 +0.6666666666666667 0.0000000000000000 0.6666666666666667 0.037037037037 +0.6666666666666667 0.3333333333333333 0.0000000000000000 0.037037037037 +0.6666666666666667 0.3333333333333333 0.3333333333333333 0.037037037037 +0.6666666666666667 0.3333333333333333 0.6666666666666667 0.037037037037 +0.6666666666666667 0.6666666666666667 0.0000000000000000 0.037037037037 +0.6666666666666667 0.6666666666666667 0.3333333333333333 0.037037037037 +0.6666666666666667 0.6666666666666667 0.6666666666666667 0.037037037037 diff --git a/test-suite/epw_trev/ph.in b/test-suite/epw_trev/ph.in new file mode 100644 index 000000000..5c7724acf --- /dev/null +++ b/test-suite/epw_trev/ph.in @@ -0,0 +1,12 @@ +-- +&inputph + prefix = 'sic' + fildvscf = 'dvscf' + outdir = './' + ldisp = .true + fildyn = 'sic.dyn' + nq1=3, + nq2=3, + nq3=3, + tr2_ph = 1.0d-12 + / diff --git a/test-suite/epw_trev/pp.in b/test-suite/epw_trev/pp.in new file mode 100644 index 000000000..96667cbf6 --- /dev/null +++ b/test-suite/epw_trev/pp.in @@ -0,0 +1,2 @@ +sic +4 diff --git a/test-suite/epw_trev/pp.py b/test-suite/epw_trev/pp.py new file mode 100644 index 000000000..a683e7be6 --- /dev/null +++ b/test-suite/epw_trev/pp.py @@ -0,0 +1,31 @@ +# +# Post-processing script QE --> EPW +# 14/07/2015 - Samuel Ponce +# +import os + +# Enter the number of irr. q-points +user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n') +prefix = str(user_input) + +# Enter the number of irr. q-points +user_input = raw_input('Enter the number of irreducible q-points\n') +nqpt = user_input +try: + nqpt = int(user_input) +except ValueError: + raise Exception('The value you enter is not an integer!') + +os.system('mkdir save') + +for iqpt in range(nqpt+1): + label = str(iqpt) + + os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label) + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' ) + diff --git a/test-suite/epw_trev/scf.in b/test-suite/epw_trev/scf.in new file mode 100644 index 000000000..330840b8a --- /dev/null +++ b/test-suite/epw_trev/scf.in @@ -0,0 +1,34 @@ + &control + calculation = 'scf' + prefix = 'sic' + restart_mode = 'from_scratch' + wf_collect = .false. + pseudo_dir = './' + outdir = './' + tprnfor = .true. + tstress = .true. + / + &system + ibrav = 2 + celldm(1) = 8.237 + nat = 2 + ntyp = 2 + ecutwfc = 60 + occupations = 'smearing' + smearing = 'mp' + degauss = 0.02 + nbnd = 4 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES + Si 28.0855 Si.pz-vbc.UPF + C 12.01078 C.UPF +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + C 0.25 0.25 0.25 +K_POINTS automatic +6 6 6 0 0 0 diff --git a/test-suite/epw_trev/scf_epw.in b/test-suite/epw_trev/scf_epw.in new file mode 100644 index 000000000..a9d8da420 --- /dev/null +++ b/test-suite/epw_trev/scf_epw.in @@ -0,0 +1,34 @@ + &control + calculation = 'scf' + prefix = 'sic' + restart_mode = 'from_scratch' + wf_collect = .false. + pseudo_dir = './' + outdir = './' + tprnfor = .true. + tstress = .true. + / + &system + ibrav = 2 + celldm(1) = 8.237 + nat = 2 + ntyp = 2 + ecutwfc = 60 + occupations = 'smearing' + smearing = 'mp' + degauss = 0.02 + nbnd = 4 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES + Si 28.0855 Si.pz-vbc.UPF + C 12.01078 C.UPF +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + C 0.25 0.25 0.25 +K_POINTS automatic +3 3 3 0 0 0 diff --git a/test-suite/extract-epw.x b/test-suite/extract-epw.x index 9f6d8bc65..550fda440 100755 --- a/test-suite/extract-epw.x +++ b/test-suite/extract-epw.x @@ -33,6 +33,14 @@ rsig=`grep "Re\[Sigma\]=" $fname | awk '{print $7}'` isig=`grep "Im\[Sigma\]=" $fname | awk '{print $10}'` z1=`grep " Z=" $fname | awk '{print $13}'` lam=`grep "lam= " $fname | awk '{print $15}'` +lambda=`grep " lambda(" $fname | awk '{print $4}'` +gamma=`grep " gamma=" $fname | awk '{print $6}'` +omega=`grep " omega=" $fname | awk '{print $9}'` +lam_tot=`grep " lambda :" $fname | awk '{print $3}'` +lam_tr=`grep " lambda_tr :" $fname | awk '{print $3}'` +logavg=`grep " logavg =" $fname | awk '{print $3}'` +l_a2F=`grep "l_a2F =" $fname | awk '{print $6}'` + if test "$q1" != ""; then echo q1 @@ -69,7 +77,40 @@ if test "$lam" != ""; then for x in $lam; do echo $x; done fi +if test "$lamda" != ""; then + echo lamda + for x in $lamda; do echo $x; done +fi +if test "$gamma" != ""; then + echo gamma + for x in $gamma; do echo $x; done +fi + +if test "$omega" != ""; then + echo omega + for x in $omega; do echo $x; done +fi + +if test "$lam_tot" != ""; then + echo lam_tot + echo $lam_tot +fi + +if test "$lam_tr" != ""; then + echo lam_tr + echo $lam_tr +fi + +if test "$logavg" != ""; then + echo logavg + echo $logavg +fi + +if test "$l_a2F" != ""; then + echo l_a2F + echo $l_a2F +fi if test "$e1" != ""; then echo e1 diff --git a/test-suite/jobconfig b/test-suite/jobconfig index e17e107d6..1133e239c 100644 --- a/test-suite/jobconfig +++ b/test-suite/jobconfig @@ -34,6 +34,10 @@ inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mix program = EPW inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3') +[epw_trev/] +program = EPW +inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3') + [pw_*/] program = PW diff --git a/test-suite/run-epw.sh b/test-suite/run-epw.sh index d0d9e4f6e..53051d83d 100755 --- a/test-suite/run-epw.sh +++ b/test-suite/run-epw.sh @@ -22,18 +22,18 @@ fi echo $0" "$@ if [[ "$1" == "1" ]] then - echo "do pw" + echo "Running PW ..." ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4 echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4" elif [[ "$1" == "2" ]] then - echo "do ph" + echo "Running PH ..." ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x < $2 > $3 2> $4 echo "gather results in save" python pp.py < pp.in elif [[ "$1" == "3" ]] then - echo "do epw" + echo "Running EPW ..." ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/epw.x < $2 > $3 2> $4 fi diff --git a/test-suite/userconfig.tmp b/test-suite/userconfig.tmp index c20aff287..7463f6772 100644 --- a/test-suite/userconfig.tmp +++ b/test-suite/userconfig.tmp @@ -46,7 +46,14 @@ tolerance = ( (1.0e-6, None, 'e1'), (1.0e-5, None, 'rsig'), (1.0e-5, None, 'isig'), (1.0e-5, None, 'z1'), - (1.0e-5, None, 'lam')) + (1.0e-5, None, 'lam'), + (1.0e-5, None, 'lambda'), + (1.0e-5, None, 'gamma'), + (1.0e-5, None, 'omega'), + (1.0e-5, None, 'lam_tot'), + (1.0e-5, None, 'lam_tr'), + (1.0e-5, None, 'logavg'), + (1.0e-5, None, 'l_a2F')) skip_program = grep