Program turboTDDFT v.6.beta (svn rev. 12987) starts on 20Sep2016 at 17:41:43 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 : icc CPP : cpp F90 : mpiifort F77 : ifort DFLAGS : -D__INTEL -D__FFTW3 -D__MPI -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : Parallel version (MPI), running on 1 processors Reading data from directory: ./out/CH4.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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3181 3181 793 135043 135043 16879 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Allocating 16 extra bands for projection ---------------------------------------- Welcome using turbo-davidson. For this moment you can report bugs to Xiaochuan Ge: xge@bnl.gov We appreciate a lot your help to make us improve. For the publication using this code, we appreciate if you could cite this article: ***************************************** * Comput. Phys. Commun. 185(2014)2080 * ***************************************** ---------------------------------------- Virt read Gamma point algorithm Num of eigen values= 10 Allocating parameters for davidson ... Estimating the RAM requirements: For the basis sets: 123.63 M For the eigenvectors: 20.61 M Num_eign = 10 Num_basis_max = 80 Reference = 0.50 Ry Do make sure that you have enough RAM. poor_of_ram2 is set to .false.. This means that you would like to increase the speed by storing the D_basis and C_basis vectors which will cause three time of the memory cost. Switch it to .true. if you need to save memory. Finished allocating parameters. Initiating variables for davidson ... Lowest energy electron-hole pairs are used as initial vectors ... Calculating the electron-hole pairs for initiating trial vectors ... 1 4 1 0.639081935411 2 3 1 0.639085190539 3 2 1 0.639087274576 4 4 2 0.734003492968 5 3 2 0.734006748096 6 2 2 0.734008832133 7 4 3 0.748377570273 8 4 4 0.748378530879 9 4 5 0.748379060654 10 3 3 0.748380825401 11 3 4 0.748381786006 12 3 5 0.748382315781 13 2 3 0.748382909438 14 2 4 0.748383870044 15 2 5 0.748384399819 16 4 6 0.759503505815 17 4 7 0.759505004517 18 3 6 0.759506760942 19 3 7 0.759508259645 20 2 6 0.759508844980 21 2 7 0.759510343682 22 4 8 0.812793475685 23 4 9 0.812794770138 24 4 10 0.812795758736 25 3 8 0.812796730812 26 3 9 0.812798025266 27 2 8 0.812798814850 28 3 10 0.812799013863 29 2 9 0.812800109303 30 2 10 0.812801097901 31 4 11 0.843358614153 32 4 12 0.843360322435 33 3 11 0.843361869281 34 4 13 0.843363558213 35 3 12 0.843363577562 36 2 11 0.843363953318 37 2 12 0.843365661600 38 3 13 0.843366813340 39 2 13 0.843368897377 40 4 14 0.852063709983 Finished calculating the cv couples. Finished initiating. Precondition is used in the algorithm, total cpu time spent up to now is 0.7 secs ============================== Davidson iteration: 1 num of basis: 20 total built basis: 20 20 Transition energy 1 : 0.6432258811 20 Transition energy 2 : 0.6432285011 20 Transition energy 3 : 0.6432373255 20 Transition energy 4 : 0.7400479304 20 Transition energy 5 : 0.7400481092 20 Transition energy 6 : 0.7400556998 20 Transition energy 7 : 0.7463430043 20 Transition energy 8 : 0.7463453479 20 Transition energy 9 : 0.7463472580 20 Transition energy 10 : 0.7465643620 Residue(Squared modulus): 1 0.0101840 0.0000010 Residue(Squared modulus): 2 0.0101798 0.0000010 Residue(Squared modulus): 3 0.0101912 0.0000010 Residue(Squared modulus): 4 0.0115178 0.0000004 Residue(Squared modulus): 5 0.0115113 0.0000004 Residue(Squared modulus): 6 0.0115316 0.0000004 Residue(Squared modulus): 7 0.0064644 0.0000006 Residue(Squared modulus): 8 0.0064648 0.0000005 Residue(Squared modulus): 9 0.0064681 0.0000005 Residue(Squared modulus): 10 0.0016579 0.0000007 Largest residue: 0.011531620833 total cpu time spent up to now is 1.7 secs ============================== Davidson iteration: 2 num of basis: 30 total built basis: 30 30 Transition energy 1 : 0.6414912160 30 Transition energy 2 : 0.6414947440 30 Transition energy 3 : 0.6414986675 30 Transition energy 4 : 0.7379440746 30 Transition energy 5 : 0.7379471725 30 Transition energy 6 : 0.7379513357 30 Transition energy 7 : 0.7454405480 30 Transition energy 8 : 0.7454421732 30 Transition energy 9 : 0.7454446731 30 Transition energy 10 : 0.7461944660 Residue(Squared modulus): 1 0.0008590 0.0005594 Residue(Squared modulus): 2 0.0008600 0.0005593 Residue(Squared modulus): 3 0.0008651 0.0005595 Residue(Squared modulus): 4 0.0010773 0.0010194 Residue(Squared modulus): 5 0.0010772 0.0010177 Residue(Squared modulus): 6 0.0010791 0.0010172 Residue(Squared modulus): 7 0.0001758 0.0003332 Residue(Squared modulus): 8 0.0001755 0.0003347 Residue(Squared modulus): 9 0.0001760 0.0003364 Residue(Squared modulus): 10 0.0000972 0.0003160 Largest residue: 0.001079051621 total cpu time spent up to now is 2.7 secs ============================== Davidson iteration: 3 num of basis: 49 total built basis: 49 49 Transition energy 1 : 0.6413383138 49 Transition energy 2 : 0.6413416559 49 Transition energy 3 : 0.6413441937 49 Transition energy 4 : 0.7376851471 49 Transition energy 5 : 0.7376885702 49 Transition energy 6 : 0.7376944484 49 Transition energy 7 : 0.7453672682 49 Transition energy 8 : 0.7453687226 49 Transition energy 9 : 0.7453715309 49 Transition energy 10 : 0.7461250949 Residue(Squared modulus): 1 0.0000753 0.0001272 Residue(Squared modulus): 2 0.0000756 0.0001270 Residue(Squared modulus): 3 0.0000757 0.0001275 Residue(Squared modulus): 4 0.0001014 0.0002015 Residue(Squared modulus): 5 0.0001018 0.0002008 Residue(Squared modulus): 6 0.0001043 0.0001976 Residue(Squared modulus): 7 0.0000582 0.0000409 Residue(Squared modulus): 8 0.0000583 0.0000411 Residue(Squared modulus): 9 0.0000592 0.0000409 Residue(Squared modulus): 10 0.0001172 0.0000133 Largest residue: 0.000201541134 total cpu time spent up to now is 4.0 secs ============================== Davidson iteration: 4 num of basis: 59 total built basis: 59 59 Transition energy 1 : 0.6413202194 59 Transition energy 2 : 0.6413235591 59 Transition energy 3 : 0.6413262149 59 Transition energy 4 : 0.7376486890 59 Transition energy 5 : 0.7376522046 59 Transition energy 6 : 0.7376575198 59 Transition energy 7 : 0.7453641271 59 Transition energy 8 : 0.7453656307 59 Transition energy 9 : 0.7453684387 59 Transition energy 10 : 0.7460821284 Residue(Squared modulus): 1 0.0000223 0.0000147 Residue(Squared modulus): 2 0.0000225 0.0000147 Residue(Squared modulus): 3 0.0000253 0.0000160 Residue(Squared modulus): 4 0.0000276 0.0000288 Residue(Squared modulus): 5 0.0000279 0.0000290 Residue(Squared modulus): 6 0.0000362 0.0000304 Residue(Squared modulus): 7 0.0000425 0.0000315 Residue(Squared modulus): 8 0.0000429 0.0000320 Residue(Squared modulus): 9 0.0000448 0.0000334 Residue(Squared modulus): 10 0.0000315 0.0000581 Largest residue: 0.000058117382 ================================================================ Davidson diagonalization has finished in 4 steps. the number of current basis is 59 the number of total basis built is 59 Now print out information of eigenstates K-S Oscillator strengths occ con R-x R-y R-z 1 1 -0.81231337E-05 0.11277048E-04 -0.20550803E-04 1 2 0.12492765E-05 0.26513205E-05 0.19860468E-04 1 3 -0.30445657E-01 0.35556917E-01 -0.33136108E-01 1 4 -0.46303684E-01 -0.33101157E-01 0.70227071E-02 1 5 0.14771569E-01 -0.30492564E-01 -0.46276507E-01 1 6 -0.65635807E-05 0.42951376E-05 0.30382619E-05 1 7 0.15003891E-05 -0.96643314E-05 0.17730120E-04 1 8 0.31403389E-01 -0.31515510E-02 0.54648869E-01 1 9 0.13014356E-01 -0.60665372E-01 -0.11009299E-01 1 10 -0.53067869E-01 -0.16712151E-01 0.29508062E-01 1 11 0.53112473E-01 -0.42123613E-01 -0.25996636E-01 1 12 -0.25552944E-01 0.91664432E-02 -0.67273790E-01 1 13 -0.42233519E-01 -0.58323337E-01 0.81591318E-02 1 14 0.16874948E-04 0.14261342E-04 -0.27095369E-05 1 15 0.18507161E-04 -0.34375605E-04 -0.81974249E-04 2 1 -0.26030391E+00 0.35611077E+00 0.73182820E-02 2 2 0.21005843E+00 -0.28735556E+00 -0.59518893E-02 2 3 -0.35669240E-01 0.26081859E-01 -0.62136179E-01 2 4 0.70949403E-02 -0.67614843E-02 -0.24372114E-01 2 5 -0.51621818E-01 0.37688559E-01 0.40996495E-01 2 6 0.12178160E+00 0.16595479E+00 0.13864465E-03 2 7 0.69650910E-01 -0.96468328E-01 0.40050367E-02 2 8 -0.40757058E+00 0.29340588E+00 -0.25135091E+00 2 9 0.91580518E-01 -0.62039244E-01 -0.42844024E+00 2 10 -0.21781068E+00 0.16956820E+00 0.30560456E+00 2 11 0.19452383E-02 -0.11046763E-02 -0.55541015E-02 2 12 0.46390229E-02 -0.36670053E-02 0.88538898E-03 2 13 -0.11928369E-02 0.72547591E-03 0.54071016E-04 2 14 0.15391550E+00 -0.21043963E+00 -0.42264344E-02 2 15 0.10608547E+00 -0.57574776E-01 0.46461194E-02 3 1 0.19934588E+00 0.13783732E+00 0.36867871E+00 3 2 -0.16081901E+00 -0.11123643E+00 -0.29747367E+00 3 3 0.26342491E-01 -0.55138989E-01 0.89394793E-02 3 4 -0.34865110E-01 -0.48536878E-01 -0.40224735E-01 3 5 -0.54678849E-01 -0.11552028E-01 -0.12523838E-01 3 6 -0.93213303E-01 0.64396646E-01 0.53088725E-03 3 7 -0.53375829E-01 -0.37439509E-01 0.19865454E+00 3 8 -0.13384693E+00 -0.47083957E+00 -0.77617988E-01 3 9 0.50128482E+00 -0.54453926E-01 0.21594828E+00 3 10 0.43646445E-01 0.28738849E+00 0.22329260E+00 3 11 0.34718863E-02 -0.27289088E-02 -0.42171505E-04 3 12 0.19387455E-02 0.37156290E-02 0.68095220E-03 3 13 0.32491073E-02 0.22648207E-02 0.30707798E-02 3 14 -0.11836107E+00 -0.81176420E-01 -0.21835730E+00 3 15 -0.80159981E-01 -0.21850734E-01 0.20862400E+00 4 1 -0.29519922E+00 -0.22099992E+00 0.24224066E+00 4 2 0.23824793E+00 0.17831930E+00 -0.19550337E+00 4 3 0.49368699E-01 0.74804789E-02 -0.11667694E-01 4 4 -0.29594573E-01 -0.41163079E-01 0.61990124E-01 4 5 0.87164968E-02 0.53305883E-01 0.17799099E-01 4 6 0.13795288E+00 -0.10294327E+00 0.36944713E-03 4 7 0.79000656E-01 0.59810205E-01 0.13062290E+00 4 8 0.26919463E+00 0.17901032E+00 0.12586852E+00 4 9 0.25732333E+00 -0.13415265E+00 -0.31579118E+00 4 10 0.22163886E+00 0.45265868E+00 -0.34959826E+00 4 11 0.85733415E-03 -0.41684959E-02 0.75256660E-04 4 12 -0.31000542E-02 -0.32062549E-02 -0.64761646E-03 4 13 0.30255405E-02 0.19717461E-02 -0.43434008E-02 4 14 0.17522621E+00 0.13035255E+00 -0.14366579E+00 4 15 0.11978208E+00 0.35143090E-01 0.13679616E+00 ! The 1 -th eigen state. The transition energy is: 0.64132022 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00018; Y -0.00018 In the occ-virt project subspace the total Fxy is: X 0.99909; Y -0.00003 total 0.99906 / 1.00000 The Chi_i_i is Total 1 2 3 0.32224221E-01 0.14815424E-01 0.74772691E-02 0.99315273E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 1 -0.99793 0.00170 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.62678296E-07 0.24421360E-06 1 2 -0.24947884E-06 -0.33928151E-06 1 3 -0.91258856E-03 -0.34430150E-03 1 4 0.31370026E-02 0.11828477E-02 1 5 -0.12863577E-02 -0.48679201E-03 1 6 0.59807327E-06 0.47644459E-06 1 7 0.70609111E-06 0.12703310E-05 1 8 -0.82897548E-03 -0.29443638E-03 1 9 -0.11235906E-02 -0.39873770E-03 1 10 -0.47240458E-02 -0.16810731E-02 1 11 -0.12796571E-02 -0.52754636E-03 1 12 -0.10356188E-02 -0.42685502E-03 1 13 0.26116119E-02 0.10750558E-02 1 14 -0.31963251E-05 -0.15194132E-05 1 15 -0.18941104E-05 -0.22182440E-06 2 1 -0.20681959E-01 0.34825577E-04 2 2 -0.94203487E-03 -0.62741099E-04 2 3 -0.53205093E-04 -0.39851233E-05 2 4 -0.34026224E-04 -0.26176532E-05 2 5 0.95735990E-04 0.76552910E-05 2 6 0.73258724E-02 0.61828521E-03 2 7 -0.61102295E-04 0.12358171E-04 2 8 -0.13412746E-04 0.48187954E-05 2 9 -0.47787590E-03 -0.69618369E-04 2 10 0.41059633E-03 0.64054377E-04 2 11 0.10831321E-02 0.65167985E-04 2 12 0.64141093E-04 0.32958880E-05 2 13 -0.16346511E-04 -0.12725408E-05 2 14 -0.45072480E-03 -0.69175069E-04 2 15 0.73856238E-03 0.82124148E-04 3 1 -0.70408848E-02 0.12001062E-04 3 2 -0.32146671E-03 -0.21566928E-04 3 3 0.32355329E-04 0.25450316E-05 3 4 0.59547994E-04 0.47678065E-05 3 5 0.84308245E-04 0.64627148E-05 3 6 -0.14697289E-02 -0.12392414E-03 3 7 -0.74189178E-02 -0.62595408E-03 3 8 0.50360591E-03 0.67514952E-04 3 9 -0.33878645E-03 -0.54907791E-04 3 10 -0.73112537E-04 -0.12230324E-04 3 11 0.29293253E-03 0.18621198E-04 3 12 0.76412686E-03 0.43206428E-04 3 13 0.60419019E-03 0.35872553E-04 3 14 -0.15779420E-03 -0.23409111E-04 3 15 -0.32150423E-02 -0.36778590E-03 4 1 -0.99792516E+00 0.17030799E-02 4 2 -0.45494682E-01 -0.30362767E-02 4 3 -0.88593867E-04 -0.81729498E-05 4 4 0.17411083E-03 0.12906734E-04 4 5 -0.68130611E-04 -0.32834104E-05 4 6 0.19773085E-02 0.16685364E-03 4 7 0.44895308E-03 0.39535164E-04 4 8 -0.38996780E-03 -0.43215815E-04 4 9 -0.57254343E-03 -0.57529763E-04 4 10 -0.97278429E-03 -0.15082085E-03 4 11 -0.32987703E-03 -0.26807535E-04 4 12 -0.91903887E-03 -0.51888990E-04 4 13 0.17693575E-02 0.10467145E-03 4 14 -0.22570134E-01 -0.33052184E-02 4 15 0.37672894E-03 0.43060277E-04 ************** ! The 2 -th eigen state. The transition energy is: 0.64132356 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00018; Y -0.00018 In the occ-virt project subspace the total Fxy is: X 0.99910; Y -0.00003 total 0.99907 / 1.00000 The Chi_i_i is Total 1 2 3 0.32228765E-01 0.61936429E-02 0.37529991E-02 0.22282123E-01 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 3 1 0.99766 -0.00170 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.31384432E-05 0.26759410E-05 1 2 -0.30024477E-05 -0.25376611E-05 1 3 0.17626783E-02 0.66435684E-03 1 4 0.15767134E-02 0.59356942E-03 1 5 0.25945407E-02 0.97933208E-03 1 6 -0.16642777E-05 -0.10738940E-05 1 7 0.10365700E-06 0.39265842E-06 1 8 0.45428865E-02 0.16137574E-02 1 9 -0.18850818E-02 -0.67245319E-03 1 10 -0.34945406E-03 -0.12358616E-03 1 11 0.54126592E-03 0.22298719E-03 1 12 0.27216478E-02 0.11209131E-02 1 13 0.13559744E-02 0.55763093E-03 1 14 -0.19200045E-05 -0.18264859E-05 1 15 -0.72336603E-05 -0.26221209E-05 2 1 0.30842427E-01 -0.51966082E-04 2 2 0.14046250E-02 0.93488793E-04 2 3 0.12858415E-03 0.98522055E-05 2 4 0.48885884E-04 0.38629952E-05 2 5 -0.51794860E-04 -0.44793497E-05 2 6 0.49581709E-02 0.41818457E-03 2 7 0.59676928E-04 0.37166178E-06 2 8 0.52552952E-03 0.66795755E-04 2 9 0.59800257E-03 0.85796535E-04 2 10 -0.37960091E-03 -0.58769561E-04 2 11 -0.12717215E-02 -0.77023382E-04 2 12 0.80364178E-03 0.43749480E-04 2 13 -0.11100897E-04 0.23539213E-06 2 14 0.69482127E-03 0.10533144E-03 2 15 0.53305594E-03 0.60471334E-04 3 1 0.99765810E+00 -0.17027007E-02 3 2 0.45481955E-01 0.30352479E-02 3 3 -0.12336418E-04 0.15115748E-06 3 4 0.16233039E-03 0.13472105E-04 3 5 0.11396813E-03 0.71451189E-05 3 6 -0.82647009E-03 -0.69596342E-04 3 7 0.58234302E-02 0.49004202E-03 3 8 0.52984650E-03 0.64340626E-04 3 9 -0.61321108E-03 -0.11324585E-03 3 10 -0.55707179E-03 -0.72012900E-04 3 11 0.22923274E-03 0.20689581E-04 3 12 0.63582828E-03 0.37792543E-04 3 13 0.15389467E-02 0.88046057E-04 3 14 0.22566298E-01 0.33022267E-02 3 15 0.23209293E-02 0.26465686E-03 4 1 -0.76780273E-02 0.13130211E-04 4 2 -0.34957996E-03 -0.23218474E-04 4 3 -0.31223470E-04 -0.24743586E-05 4 4 -0.67019323E-04 -0.53664538E-05 4 5 -0.85024531E-04 -0.64770904E-05 4 6 0.11590240E-02 0.97696356E-04 4 7 0.73797567E-02 0.62264413E-03 4 8 -0.49830925E-03 -0.73170400E-04 4 9 0.33140208E-03 0.52884114E-04 4 10 0.74531730E-04 0.40648958E-05 4 11 -0.31465437E-03 -0.22246848E-04 4 12 -0.80478500E-03 -0.43454615E-04 4 13 -0.59758426E-03 -0.33323859E-04 4 14 -0.17600183E-03 -0.25333085E-04 4 15 0.31697290E-02 0.36305498E-03 ************** ! The 3 -th eigen state. The transition energy is: 0.64132621 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00018; Y -0.00018 In the occ-virt project subspace the total Fxy is: X 0.99909; Y -0.00003 total 0.99906 / 1.00000 The Chi_i_i is Total 1 2 3 0.32217014E-01 0.11214205E-01 0.20989490E-01 0.13319944E-04 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 1 -0.99747 0.00170 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.13058854E-04 0.63633846E-05 1 2 -0.93550587E-05 -0.46285724E-05 1 3 0.29070761E-02 0.11073922E-02 1 4 0.26965509E-04 0.94610367E-05 1 5 -0.19911129E-02 -0.75978849E-03 1 6 0.11820165E-06 0.74771817E-06 1 7 -0.18420635E-05 -0.84046246E-06 1 8 0.17369903E-02 0.60739028E-03 1 9 0.44201014E-02 0.15499590E-02 1 10 -0.13531044E-02 -0.47714720E-03 1 11 -0.27635828E-02 -0.11429611E-02 1 12 0.10345969E-02 0.42740772E-03 1 13 -0.95484034E-03 -0.39529883E-03 1 14 -0.83243568E-05 -0.37877011E-05 1 15 -0.15974323E-05 -0.73867042E-06 2 1 -0.99747452E+00 0.17029466E-02 2 2 -0.45482289E-01 -0.30355269E-02 2 3 0.10971444E-03 0.74361907E-05 2 4 -0.26186395E-04 -0.24804269E-05 2 5 0.11836850E-03 0.10504570E-04 2 6 -0.28025453E-02 -0.23651047E-03 2 7 0.48471112E-02 -0.45051864E-05 2 8 0.72979229E-03 0.40163341E-04 2 9 -0.19303972E-03 -0.21372221E-05 2 10 0.40140538E-03 0.12604052E-04 2 11 0.61081880E-03 0.60251649E-04 2 12 0.15974974E-02 0.16464606E-03 2 13 -0.19329702E-03 -0.19047836E-04 2 14 -0.22616626E-01 -0.33093261E-02 2 15 0.16485237E-02 0.29506464E-03 3 1 0.30988933E-01 -0.53599307E-04 3 2 0.14145387E-02 0.94668888E-04 3 3 -0.13610965E-03 -0.10383742E-04 3 4 -0.40202612E-04 -0.31579493E-05 3 5 0.63832182E-04 0.53091858E-05 3 6 -0.48176237E-02 -0.40631128E-03 3 7 0.12011022E-03 0.10144161E-04 3 8 -0.41387656E-03 -0.11455449E-04 3 9 -0.47633338E-03 -0.80565717E-05 3 10 0.26795906E-03 0.28961161E-05 3 11 0.13125824E-02 0.14002822E-03 3 12 -0.88930879E-03 -0.98768471E-04 3 13 0.54755613E-04 -0.17040516E-06 3 14 0.70352212E-03 0.98879022E-04 3 15 -0.44765905E-03 -0.63052675E-04 4 1 0.20450658E-01 -0.35366812E-04 4 2 0.93330540E-03 0.62414934E-04 4 3 -0.53892529E-04 -0.39857547E-05 4 4 -0.46661982E-04 -0.35675748E-05 4 5 0.94769234E-04 0.75119813E-05 4 6 0.74239012E-02 0.62649901E-03 4 7 0.42943349E-04 0.35166914E-05 4 8 0.73487932E-05 0.41278870E-05 4 9 -0.32955561E-03 -0.59638937E-05 4 10 0.33684175E-03 0.90924415E-05 4 11 0.11155660E-02 0.11713781E-03 4 12 0.16204527E-04 0.17467914E-05 4 13 -0.60206864E-04 -0.13274488E-05 4 14 0.48046794E-03 0.69042670E-04 4 15 0.80767953E-03 0.11963884E-03 ************** ! The 4 -th eigen state. The transition energy is: 0.73764869 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00016; Y -0.00016 In the occ-virt project subspace the total Fxy is: X 0.99869; Y -0.00003 total 0.99866 / 1.00000 The Chi_i_i is Total 1 2 3 0.19522721E-01 0.89173221E-02 0.46279937E-02 0.59774054E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 2 0.99302 -0.00245 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.10365682E-05 0.27833340E-06 1 2 -0.11169293E-05 -0.39504757E-06 1 3 -0.12949864E-02 -0.39278206E-03 1 4 0.44077657E-02 0.13357372E-02 1 5 -0.17807838E-02 -0.54257554E-03 1 6 0.10316261E-06 0.35628632E-06 1 7 0.73813447E-06 0.14443929E-05 1 8 -0.11578502E-02 -0.33209514E-03 1 9 -0.16110298E-02 -0.46133542E-03 1 10 -0.65954737E-02 -0.18955557E-02 1 11 -0.15578845E-02 -0.53759352E-03 1 12 -0.12745354E-02 -0.43972641E-03 1 13 0.32292317E-02 0.11116479E-02 1 14 -0.44184104E-05 -0.15700091E-05 1 15 -0.23503890E-05 -0.12589342E-06 2 1 -0.65683652E-03 0.46050894E-04 2 2 0.15151925E-01 -0.37128322E-04 2 3 -0.18377824E-01 -0.13314848E-03 2 4 -0.11885155E-01 -0.86195446E-04 2 5 0.31425999E-01 0.22817987E-03 2 6 0.13432220E-01 0.19649606E-03 2 7 -0.56913473E-04 0.22751298E-04 2 8 -0.18201150E-03 -0.16593183E-05 2 9 -0.74962172E-02 -0.39383104E-03 2 10 0.65235302E-02 0.34702244E-03 2 11 0.18058035E-02 0.53330920E-04 2 12 0.11015982E-03 0.23410933E-05 2 13 -0.29527451E-04 -0.24022007E-05 2 14 -0.59238496E-03 -0.48011735E-04 2 15 0.75465311E-03 0.34664772E-04 3 1 -0.21193535E-03 0.14996484E-04 3 2 0.48965631E-02 -0.12148487E-04 3 3 0.11143812E-01 0.80846062E-04 3 4 0.19900690E-01 0.14446326E-03 3 5 0.28543413E-01 0.20690892E-03 3 6 -0.26523487E-02 -0.38675729E-04 3 7 -0.13545257E-01 -0.19792329E-03 3 8 0.77161358E-02 0.40129274E-03 3 9 -0.53756089E-02 -0.28828490E-03 3 10 -0.12633582E-02 -0.67785050E-04 3 11 0.49570825E-03 0.14875545E-04 3 12 0.13026433E-02 0.35307762E-04 3 13 0.10204542E-02 0.29787611E-04 3 14 -0.19497032E-03 -0.15001601E-04 3 15 -0.32863029E-02 -0.16899167E-03 4 1 -0.42930714E-01 0.30431053E-02 4 2 0.99302331E+00 -0.24477673E-02 4 3 -0.34654372E-01 -0.25190155E-03 4 4 0.59495178E-01 0.43034673E-03 4 5 -0.17698819E-01 -0.12742201E-03 4 6 0.35636008E-02 0.52178290E-04 4 7 0.85625285E-03 0.13780403E-04 4 8 -0.56003598E-02 -0.28158221E-03 4 9 -0.79848872E-02 -0.39414119E-03 4 10 -0.15656282E-01 -0.83415498E-03 4 11 -0.55998985E-03 -0.27456565E-04 4 12 -0.15483625E-02 -0.41866498E-04 4 13 0.29826707E-02 0.84841138E-04 4 14 -0.40219725E-01 -0.29943276E-02 4 15 0.38405404E-03 0.19217500E-04 ************** ! The 5 -th eigen state. The transition energy is: 0.73765220 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00016; Y -0.00016 In the occ-virt project subspace the total Fxy is: X 0.99870; Y -0.00003 total 0.99867 / 1.00000 The Chi_i_i is Total 1 2 3 0.19530727E-01 0.36259782E-02 0.23676435E-02 0.13537106E-01 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 3 2 -0.99230 0.00245 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.86928755E-05 0.31057226E-05 1 2 -0.72382386E-05 -0.29065512E-05 1 3 0.24319635E-02 0.73643618E-03 1 4 0.22019478E-02 0.66561647E-03 1 5 0.36723863E-02 0.11151413E-02 1 6 -0.30523843E-05 -0.12546153E-05 1 7 0.12054273E-05 0.61094882E-06 1 8 0.63298993E-02 0.18158139E-02 1 9 -0.26932881E-02 -0.77592078E-03 1 10 -0.45382780E-03 -0.12952692E-03 1 11 0.70587868E-03 0.24382007E-03 1 12 0.33424336E-02 0.11515427E-02 1 13 0.16765293E-02 0.57638102E-03 1 14 -0.44664359E-05 -0.20310586E-05 1 15 -0.89305029E-05 -0.27310867E-05 2 1 0.17670095E-02 -0.12444806E-03 2 2 -0.40783727E-01 0.10018130E-03 2 3 0.46427361E-01 0.33659651E-03 2 4 0.15760065E-01 0.11437699E-03 2 5 -0.19816426E-01 -0.14413857E-03 2 6 0.90776602E-02 0.13249068E-03 2 7 0.18793029E-04 0.36032025E-06 2 8 0.78602157E-02 0.40712462E-03 2 9 0.94335538E-02 0.49602993E-03 2 10 -0.61029961E-02 -0.32467303E-03 2 11 -0.21686526E-02 -0.64969608E-04 2 12 0.13133366E-02 0.31454101E-04 2 13 -0.24757248E-04 0.45937835E-06 2 14 0.16320693E-02 0.12570343E-03 2 15 0.53920546E-03 0.25698465E-04 3 1 0.42899662E-01 -0.30409447E-02 3 2 -0.99230309E+00 0.24459595E-02 3 3 0.28021918E-03 0.23512032E-05 3 4 0.52242091E-01 0.38012335E-03 3 5 0.30464879E-01 0.22034976E-03 3 6 -0.13980095E-02 -0.20371614E-04 3 7 0.10663313E-01 0.15493387E-03 3 8 0.79867230E-02 0.40748907E-03 3 9 -0.10392289E-01 -0.57397883E-03 3 10 -0.85290678E-02 -0.43815540E-03 3 11 0.33188917E-03 0.19355915E-04 3 12 0.10683730E-02 0.31851751E-04 3 13 0.25839018E-02 0.71555032E-04 3 14 0.40208499E-01 0.29902647E-02 3 15 0.23936813E-02 0.12197080E-03 4 1 -0.23829198E-03 0.16909108E-04 4 2 0.55167970E-02 -0.13519177E-04 4 3 -0.11248610E-01 -0.81572332E-04 4 4 -0.19599116E-01 -0.14218461E-03 4 5 -0.29766319E-01 -0.21566415E-03 4 6 0.19530060E-02 0.28450630E-04 4 7 0.13479531E-01 0.19690769E-03 4 8 -0.78509910E-02 -0.41591733E-03 4 9 0.55098020E-02 0.29315418E-03 4 10 0.10475953E-02 0.48951998E-04 4 11 -0.55416657E-03 -0.20858686E-04 4 12 -0.13633735E-02 -0.34193948E-04 4 13 -0.10007808E-02 -0.26717364E-04 4 14 -0.22988302E-03 -0.16564326E-04 4 15 0.32399685E-02 0.16759551E-03 ************** ! The 6 -th eigen state. The transition energy is: 0.73765752 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00016; Y -0.00016 In the occ-virt project subspace the total Fxy is: X 0.99868; Y -0.00003 total 0.99865 / 1.00000 The Chi_i_i is Total 1 2 3 0.19492534E-01 0.69728912E-02 0.12506601E-01 0.13041102E-04 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 2 -0.99229 0.00245 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.19961240E-04 -0.62231234E-05 1 2 0.13545594E-04 0.43013061E-05 1 3 -0.40903781E-02 -0.12546159E-02 1 4 -0.86880279E-04 -0.24826530E-04 1 5 0.27641889E-02 0.85007931E-03 1 6 -0.93528895E-06 -0.73158699E-06 1 7 0.35871175E-05 0.82781522E-06 1 8 -0.24964190E-02 -0.70245164E-03 1 9 -0.61637826E-02 -0.17392948E-02 1 10 0.19380385E-02 0.55032583E-03 1 11 0.34023459E-02 0.11802259E-02 1 12 -0.12986829E-02 -0.44966822E-03 1 13 0.11388038E-02 0.39606266E-03 1 14 0.11047542E-04 0.33977910E-05 1 15 0.25778939E-05 0.70010163E-06 2 1 0.42956590E-01 -0.30451250E-02 2 2 -0.99228915E+00 0.24483165E-02 2 3 -0.34857831E-01 -0.25237820E-03 2 4 0.71171446E-02 0.52588941E-04 2 5 -0.47669713E-01 -0.34567807E-03 2 6 0.48959191E-02 0.71497243E-04 2 7 -0.12258024E-02 0.41029406E-03 2 8 -0.12866331E-01 -0.61890433E-03 2 9 0.25633128E-02 0.10969496E-03 2 10 -0.69180318E-02 -0.31776971E-03 2 11 -0.10346202E-02 -0.56514180E-04 2 12 -0.27380705E-02 -0.16009429E-03 2 13 0.32046814E-03 0.18498501E-04 2 14 0.40359978E-01 0.29958095E-02 2 15 -0.10960998E-02 -0.20610448E-03 3 1 -0.17653506E-02 0.12592916E-03 3 2 0.40862336E-01 -0.10115485E-03 3 3 0.48139054E-01 0.34871893E-03 3 4 0.13661011E-01 0.98985951E-04 3 5 -0.18964471E-01 -0.13784148E-03 3 6 0.86952563E-02 0.12683515E-03 3 7 -0.22620910E-03 -0.32877757E-05 3 8 0.77008942E-02 0.35618499E-03 3 9 0.90239900E-02 0.41528674E-03 3 10 -0.50974098E-02 -0.23068140E-03 3 11 -0.23220737E-02 -0.14033241E-03 3 12 0.15344659E-02 0.96774197E-04 3 13 -0.11045879E-03 0.88784881E-06 3 14 -0.16731830E-02 -0.11888245E-03 3 15 0.47304408E-03 0.36525346E-04 4 1 -0.64509931E-03 0.46251288E-04 4 2 0.14936629E-01 -0.37088818E-04 4 3 0.18673314E-01 0.13512244E-03 4 4 0.13470336E-01 0.97565146E-04 4 5 -0.29649508E-01 -0.21499812E-03 4 6 -0.13402265E-01 -0.19587691E-03 4 7 -0.19681394E-03 -0.28000267E-05 4 8 0.43995568E-03 0.18846924E-04 4 9 0.65547988E-02 0.30060555E-03 4 10 -0.62342947E-02 -0.28865705E-03 4 11 -0.19175485E-02 -0.11527106E-03 4 12 0.10022613E-04 -0.13391141E-05 4 13 0.59048405E-04 -0.76855504E-06 4 14 -0.63830997E-03 -0.46427501E-04 4 15 -0.88044614E-03 -0.77895306E-04 ************** ! The 7 -th eigen state. The transition energy is: 0.74536413 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00008; Y -0.00008 In the occ-virt project subspace the total Fxy is: X 0.99915; Y -0.00001 total 0.99915 / 1.00000 The Chi_i_i is Total 1 2 3 0.43172700E-02 0.21024775E-02 0.18901642E-02 0.32462841E-03 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 5 0.20168 0.00041 3 3 0.18385 0.00038 3 4 0.40721 0.00083 3 5 0.38098 0.00078 4 3 -0.38201 -0.00078 4 4 0.58299 0.00119 4 5 -0.32891 -0.00067 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.10222294E-05 -0.73997150E-06 1 2 0.55591929E-06 0.59624821E-06 1 3 0.70193686E-03 0.16900479E-03 1 4 -0.34865479E-02 -0.86600376E-03 1 5 0.17825387E-03 0.46400888E-04 1 6 -0.36030148E-05 -0.68214490E-06 1 7 0.18937819E-05 0.66563206E-06 1 8 0.28209343E-03 0.10202783E-03 1 9 -0.16615371E-02 -0.58305826E-03 1 10 -0.33257555E-02 -0.11748192E-02 1 11 0.83758154E-03 0.25460250E-03 1 12 0.34042736E-03 0.10051328E-03 1 13 -0.35910113E-02 -0.10782676E-02 1 14 0.10287742E-05 0.70277481E-06 1 15 0.16253370E-05 0.48574438E-06 2 1 -0.47445862E-03 0.35917123E-04 2 2 0.10380275E-01 -0.79698420E-04 2 3 -0.83928935E-01 -0.17182816E-03 2 4 -0.63071717E-01 -0.12897117E-03 2 5 0.20167949E+00 0.41338648E-03 2 6 0.17725157E-01 0.16740746E-03 2 7 -0.34303947E-04 0.34859652E-04 2 8 0.39875235E-03 0.30255959E-04 2 9 -0.23159281E-02 -0.11339570E-03 2 10 0.20818721E-02 0.10615108E-03 2 11 -0.10235557E-03 0.50736523E-04 2 12 -0.35758803E-04 0.24370779E-05 2 13 -0.11846067E-03 -0.82686481E-05 2 14 -0.13826768E-02 -0.10883573E-03 2 15 0.67180457E-04 -0.30501145E-04 3 1 -0.12017785E-02 0.91239142E-04 3 2 0.26005065E-01 -0.19937705E-03 3 3 0.18385071E+00 0.37669933E-03 3 4 0.40721008E+00 0.83425020E-03 3 5 0.38097936E+00 0.78034134E-03 3 6 -0.21181752E-02 -0.19652298E-04 3 7 -0.10588359E-01 -0.99921085E-04 3 8 0.62016789E-02 0.28945652E-03 3 9 -0.42905227E-02 -0.20887231E-03 3 10 -0.25578237E-02 -0.11143014E-03 3 11 -0.95246178E-05 0.14407117E-04 3 12 -0.20242237E-03 0.89537949E-04 3 13 -0.14879879E-03 0.90933116E-04 3 14 -0.31077733E-02 -0.25055450E-03 3 15 -0.14940632E-03 0.16864301E-04 4 1 0.38769366E-02 -0.29615136E-03 4 2 -0.84238378E-01 0.64616430E-03 4 3 -0.38200675E+00 -0.78247753E-03 4 4 0.58299271E+00 0.11934703E-02 4 5 -0.32891202E+00 -0.67331929E-03 4 6 0.27074521E-02 0.25219812E-04 4 7 0.53454522E-02 0.50088028E-04 4 8 -0.44003857E-02 -0.20963247E-03 4 9 -0.29055596E-02 -0.12661992E-03 4 10 -0.90189787E-02 -0.42607647E-03 4 11 0.68654412E-04 -0.66807295E-04 4 12 0.19739735E-03 -0.95824648E-04 4 13 -0.26619083E-03 0.12047458E-03 4 14 0.10045920E-01 0.80822341E-03 4 15 0.11907101E-03 -0.10927299E-04 ************** ! The 8 -th eigen state. The transition energy is: 0.74536563 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00008; Y -0.00008 In the occ-virt project subspace the total Fxy is: X 0.99915; Y -0.00001 total 0.99915 / 1.00000 The Chi_i_i is Total 1 2 3 0.43169885E-02 0.18379279E-06 0.61423488E-03 0.37025698E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 0.43129 0.00088 2 4 0.22590 0.00046 2 5 -0.46300 -0.00095 3 3 0.10973 0.00022 3 4 0.50104 0.00103 3 5 0.14626 0.00030 4 4 -0.37470 -0.00077 4 5 -0.33077 -0.00068 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.28813444E-05 0.11451529E-06 1 2 -0.21066642E-05 -0.90308323E-07 1 3 -0.10844592E-02 -0.27432774E-03 1 4 -0.39040766E-03 -0.98469582E-04 1 5 -0.33660238E-02 -0.82845604E-03 1 6 -0.91577255E-05 -0.19425470E-05 1 7 0.84938683E-05 0.15967532E-05 1 8 0.29279433E-02 0.10370928E-02 1 9 -0.19478609E-02 -0.68458779E-03 1 10 0.12215359E-02 0.43040505E-03 1 11 -0.20206979E-02 -0.60222545E-03 1 12 -0.30128624E-02 -0.90642912E-03 1 13 -0.75218364E-03 -0.22513918E-03 1 14 -0.17835430E-05 -0.15186716E-06 1 15 0.15090481E-05 -0.32811973E-06 2 1 -0.12481694E-02 0.96781609E-04 2 2 0.27879329E-01 -0.21417377E-03 2 3 0.43129233E+00 0.88427475E-03 2 4 0.22589802E+00 0.46291200E-03 2 5 -0.46299850E+00 -0.94831666E-03 2 6 0.57669680E-02 0.54261331E-04 2 7 0.35601618E-04 0.62526173E-04 2 8 0.21906685E-02 0.10233800E-03 2 9 0.69127151E-02 0.32160428E-03 2 10 -0.55738869E-02 -0.26113495E-03 2 11 0.32907226E-03 -0.14773434E-03 2 12 -0.73118077E-04 0.39504225E-05 2 13 0.62780104E-04 0.80081230E-05 2 14 -0.33629618E-02 -0.27110334E-03 2 15 0.19465498E-03 -0.43075189E-04 3 1 -0.36554961E-02 0.27924963E-03 3 2 0.79421817E-01 -0.60923428E-03 3 3 0.10972720E+00 0.22470151E-03 3 4 0.50103556E+00 0.10256700E-02 3 5 0.14625994E+00 0.29997156E-03 3 6 0.21418190E-02 0.20113887E-04 3 7 0.15506391E-01 0.14598525E-03 3 8 0.40176622E-02 0.18511995E-03 3 9 -0.31544506E-02 -0.16814266E-03 3 10 -0.50833363E-02 -0.22598289E-03 3 11 0.13153559E-04 -0.17121083E-04 3 12 -0.12079937E-03 0.54054289E-04 3 13 -0.15900944E-03 0.10890682E-03 3 14 -0.94531470E-02 -0.76202197E-03 3 15 0.23260842E-03 -0.23799682E-04 4 1 -0.12823594E-02 0.98490749E-04 4 2 0.28001436E-01 -0.21489774E-03 4 3 0.69197078E-01 0.14178372E-03 4 4 -0.37469557E+00 -0.76624131E-03 4 5 -0.33077063E+00 -0.67667132E-03 4 6 -0.33141448E-02 -0.31223629E-04 4 7 0.13118937E-01 0.12356252E-03 4 8 -0.30279719E-02 -0.14876275E-03 4 9 0.54867453E-02 0.24914485E-03 4 10 0.25647392E-02 0.13091804E-03 4 11 0.18194987E-04 -0.41881888E-04 4 12 0.32131344E-04 -0.39846328E-04 4 13 0.12564594E-03 -0.98579241E-04 4 14 -0.34023745E-02 -0.27194803E-03 4 15 0.21243105E-03 -0.20898958E-04 ************** ! The 9 -th eigen state. The transition energy is: 0.74536844 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00008; Y -0.00008 In the occ-virt project subspace the total Fxy is: X 0.99915; Y -0.00001 total 0.99914 / 1.00000 The Chi_i_i is Total 1 2 3 0.43420703E-02 0.22223770E-02 0.18312009E-02 0.28849237E-03 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 0.52554 0.00108 2 5 0.45570 0.00093 3 3 -0.51199 -0.00105 3 5 0.31255 0.00064 4 3 -0.24824 -0.00051 4 4 -0.19320 -0.00040 4 5 0.21462 0.00044 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.14326001E-04 0.76227759E-06 1 2 -0.11225807E-04 -0.94393071E-06 1 3 -0.33173242E-02 -0.80496718E-03 1 4 -0.60932641E-03 -0.14899608E-03 1 5 0.11424785E-02 0.27180269E-03 1 6 0.11210669E-04 0.22170661E-05 1 7 -0.52287858E-05 -0.30285579E-06 1 8 0.23038769E-02 0.79867624E-03 1 9 0.27340719E-02 0.94383271E-03 1 10 -0.11577690E-02 -0.40422705E-03 1 11 0.29903845E-02 0.88742990E-03 1 12 -0.21246178E-02 -0.63376244E-03 1 13 0.49587858E-03 0.14641549E-03 1 14 -0.75940007E-05 -0.87208852E-06 1 15 -0.14749920E-05 0.11596650E-06 2 1 0.37621957E-02 -0.28746302E-03 2 2 -0.83215464E-01 0.63832921E-03 2 3 0.52553771E+00 0.10763075E-02 2 4 -0.28706454E-01 -0.58727596E-04 2 5 0.45569680E+00 0.93241111E-03 2 6 -0.17889707E-02 -0.15960942E-04 2 7 -0.17494192E-03 -0.23699717E-03 2 8 0.84918232E-02 0.36586363E-03 2 9 0.98310493E-04 0.24314218E-04 2 10 0.28108875E-02 0.10646936E-03 2 11 -0.48087644E-04 0.22172384E-04 2 12 -0.26728909E-03 0.18459494E-03 2 13 -0.73117739E-04 -0.21083733E-04 2 14 0.99356873E-02 0.80564919E-03 2 15 -0.11357125E-03 0.16724354E-03 3 1 -0.13848890E-02 0.10487444E-03 3 2 0.29861251E-01 -0.22906240E-03 3 3 -0.51198840E+00 -0.10476724E-02 3 4 0.33923414E-01 0.69485540E-04 3 5 0.31255116E+00 0.63924300E-03 3 6 -0.96409407E-02 -0.90769635E-04 3 7 0.33864861E-02 0.31926976E-04 3 8 -0.28373925E-02 -0.11883247E-03 3 9 -0.69437078E-02 -0.30215181E-03 3 10 0.12950824E-02 0.54391963E-04 3 11 -0.13678470E-03 0.14908254E-03 3 12 0.50587361E-04 -0.56075573E-04 3 13 -0.14980139E-03 0.45694500E-04 3 14 -0.36383002E-02 -0.29262570E-03 3 15 0.10678487E-03 -0.87127044E-05 4 1 0.44357841E-04 -0.41632184E-05 4 2 -0.10951536E-02 0.86645984E-05 4 3 -0.24824306E+00 -0.50778523E-03 4 4 -0.19319682E+00 -0.39517444E-03 4 5 0.21461642E+00 0.43828022E-03 4 6 0.14741082E-01 0.13852532E-03 4 7 0.46922456E-02 0.44374527E-04 4 8 -0.17222033E-02 -0.81009925E-04 4 9 -0.27376741E-02 -0.11565820E-03 4 10 0.34212940E-02 0.14023149E-03 4 11 -0.37760668E-04 0.10180536E-03 4 12 -0.14238300E-05 -0.12020105E-04 4 13 0.20855406E-03 -0.76111470E-05 4 14 0.23986116E-03 0.15909310E-04 4 15 0.27142327E-03 0.12758740E-04 ************** ! The 10 -th eigen state. The transition energy is: 0.74608213 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00003; Y -0.00003 In the occ-virt project subspace the total Fxy is: X 0.99933; Y -0.00001 total 0.99932 / 1.00000 The Chi_i_i is Total 1 2 3 0.12966375E-07 0.13284157E-08 0.43047189E-09 0.11207487E-07 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 -0.26282 -0.00041 2 4 -0.25944 -0.00041 2 5 0.13343 0.00021 3 3 -0.22751 -0.00036 3 4 0.33125 0.00052 3 5 -0.56552 -0.00089 4 3 -0.43783 -0.00069 4 4 -0.32942 -0.00052 4 5 -0.24887 -0.00039 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.47214130E-06 -0.16267720E-06 1 2 0.40523446E-06 0.18854010E-06 1 3 0.39056701E-05 -0.24980324E-06 1 4 -0.35014364E-05 0.43383170E-06 1 5 0.12026255E-04 -0.73732209E-07 1 6 0.73479871E-03 0.23083936E-03 1 7 0.17412626E-02 0.54617425E-03 1 8 -0.12291175E-05 -0.56781145E-06 1 9 0.12395786E-04 0.19173922E-06 1 10 -0.88152204E-05 0.27675995E-07 1 11 0.62396167E-05 0.74839752E-06 1 12 0.79121099E-05 0.17994536E-06 1 13 -0.79290198E-06 0.22606517E-06 1 14 0.39596084E-06 0.16824861E-06 1 15 0.17789814E-02 0.61969440E-03 2 1 -0.73266813E-05 0.46668338E-06 2 2 0.12874787E-04 -0.33988719E-07 2 3 -0.26282362E+00 -0.41282944E-03 2 4 -0.25944461E+00 -0.40756646E-03 2 5 0.13343437E+00 0.20974089E-03 2 6 -0.56899283E-04 -0.30115123E-06 2 7 -0.59876381E-04 0.31018478E-05 2 8 0.55224666E-02 0.41079543E-03 2 9 0.41220961E-02 0.31776942E-03 2 10 -0.78544743E-02 -0.59680445E-03 2 11 0.99053485E-02 0.52085604E-03 2 12 -0.48238405E-02 -0.24784732E-03 2 13 -0.48246721E-02 -0.24943065E-03 2 14 0.40014453E-05 -0.11282449E-05 2 15 -0.19781344E-03 -0.70713323E-05 3 1 0.13770508E-04 -0.52121677E-06 3 2 -0.13924694E-03 0.11298714E-05 3 3 -0.22751364E+00 -0.35727133E-03 3 4 0.33125465E+00 0.51987104E-03 3 5 -0.56551969E+00 -0.88727792E-03 3 6 0.12918982E-03 0.44105176E-06 3 7 -0.69079526E-04 -0.23013186E-06 3 8 0.10808641E-01 0.80311163E-03 3 9 -0.36051097E-02 -0.27928762E-03 3 10 0.14828429E-01 0.11047912E-02 3 11 -0.13037610E-01 -0.67479699E-03 3 12 -0.14822235E-01 -0.77768017E-03 3 13 0.83154620E-02 0.43223137E-03 3 14 0.14216131E-03 0.37217641E-05 3 15 0.21438904E-05 -0.44344537E-05 4 1 -0.20477870E-05 0.29591145E-06 4 2 0.23769127E-05 0.14006595E-06 4 3 -0.43782863E+00 -0.68638670E-03 4 4 -0.32942105E+00 -0.51630950E-03 4 5 -0.24886802E+00 -0.39018231E-03 4 6 -0.24694698E-04 -0.19708908E-06 4 7 -0.75409168E-04 -0.40268364E-06 4 8 0.15541125E-01 0.11483299E-02 4 9 -0.84956344E-03 -0.62908697E-04 4 10 -0.50635416E-02 -0.37387274E-03 4 11 0.43005372E-02 0.22821828E-03 4 12 -0.16330263E-01 -0.85200558E-03 4 13 -0.76392950E-02 -0.39552901E-03 4 14 0.29096120E-04 -0.19031062E-06 4 15 0.21806044E-04 0.91106942E-06 ************** Now generate the eigenvalues list... Now generate the spectrum plot file... Finished linear response calculation... lr_dav_main : 4.30s CPU 4.66s WALL ( 1 calls) read_wf : 0.01s CPU 0.02s WALL ( 1 calls) lr_solve_e : 0.33s CPU 0.38s WALL ( 1 calls) calc_residue : 0.21s CPU 0.21s WALL ( 4 calls) expan_basis : 0.91s CPU 0.91s WALL ( 3 calls) matrix : 0.00s CPU 0.00s WALL ( 4 calls) mGS_orth : 0.83s CPU 0.83s WALL ( 9 calls) mGS_orth_pp : 0.03s CPU 0.03s WALL ( 9 calls) one_step : 2.53s CPU 2.80s WALL ( 4 calls) lr_apply : 2.05s CPU 2.30s WALL ( 118 calls) lr_apply_int : 1.60s CPU 1.79s WALL ( 59 calls) lr_apply_no : 0.45s CPU 0.51s WALL ( 59 calls) h_psi : 1.19s CPU 1.33s WALL ( 160 calls) lr_calc_dens : 0.30s CPU 0.33s WALL ( 59 calls) lr_dvpsi_e : 0.33s CPU 0.38s WALL ( 3 calls) lr_dv_setup : 0.01s CPU 0.01s WALL ( 1 calls) dv_of_drho : 0.47s CPU 0.56s WALL ( 59 calls) interaction : 0.26s CPU 0.28s WALL ( 59 calls) lr_dot : 0.40s CPU 0.40s WALL ( 13368 calls) ortho : 0.03s CPU 0.03s WALL ( 124 calls) lr_ortho : 0.02s CPU 0.02s WALL ( 99 calls) US routines lr_dot_us : 0.95s CPU 0.97s WALL ( 13368 calls) lr_sm1_psi : 0.00s CPU 0.00s WALL ( 118 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 208 calls) fft : 0.31s CPU 0.37s WALL ( 121 calls) fftw : 1.38s CPU 1.53s WALL ( 874 calls) interpolate : 0.02s CPU 0.01s WALL ( 59 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.31s CPU 0.40s WALL ( 995 calls) turboTDDFT : 4.30s CPU 4.66s WALL This run was terminated on: 17:41:48 20Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=