Program turboTDDFT v.6.beta (svn rev. 12993) starts on 21Sep2016 at 13:27: 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 : 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Reading data from directory: ./out/Benzene.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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pz-rrkjus.UPF: wavefunction(s) 1S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2545 1014 252 226917 57394 7160 Max 2548 1016 254 226922 57400 7170 Sum 20369 8121 2029 1815357 459173 57327 negative rho (up, down): 9.030E-04 0.000E+00 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Allocating 15 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 * ***************************************** ---------------------------------------- Ultrasoft (Vanderbilt) Pseudopotentials Virt read Gamma point algorithm Num of eigen values= 5 Allocating parameters for davidson ... Estimating the RAM requirements: For the basis sets: 3150.88 M For the eigenvectors: 131.29 M Num_eign = 5 Num_basis_max = 120 Reference = 0.50 Ry Do make sure that you have enough RAM. poor_of_ram is set to .false.. This means that you would like to increase the speed of your calculation with USPP by paying double memory. Switch it to .true. if you need to save memory. 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 13 1 0.502211465235 2 12 1 0.502227286226 3 13 2 0.502314984693 4 12 2 0.502330805685 5 14 7 0.494985930156 6 15 7 0.494876311165 7 15 8 0.506278747264 8 14 8 0.506388366255 9 15 9 0.507160951613 10 14 9 0.507270570604 11 14 6 0.484044971466 12 15 6 0.483935352475 13 15 10 0.518831243357 14 14 10 0.518940862348 15 14 5 0.478373884325 16 14 4 0.478371264920 17 15 5 0.478264265334 18 15 4 0.478261645929 19 15 11 0.523871555895 20 14 11 0.523981174886 Finished calculating the cv couples. Finished initiating. Precondition is used in the algorithm, total cpu time spent up to now is 6.1 secs ============================== Davidson iteration: 1 num of basis: 10 total built basis: 10 10 Transition energy 1 : 0.5037844812 10 Transition energy 2 : 0.4949562316 10 Transition energy 3 : 0.4947498630 10 Transition energy 4 : 0.5069917212 10 Transition energy 5 : 0.5070912878 Residue(Squared modulus): 1 0.0010057 0.0000000 Residue(Squared modulus): 2 0.0007810 0.0000003 Residue(Squared modulus): 3 0.0002946 0.0000003 Residue(Squared modulus): 4 0.0122273 0.0000007 Residue(Squared modulus): 5 0.0122294 0.0000007 Largest residue: 0.012229357829 total cpu time spent up to now is 14.6 secs ============================== Davidson iteration: 2 num of basis: 15 total built basis: 15 15 Transition energy 1 : 0.5037103827 15 Transition energy 2 : 0.4948464890 15 Transition energy 3 : 0.4946939441 15 Transition energy 4 : 0.5055106687 15 Transition energy 5 : 0.5056087087 Residue(Squared modulus): 1 0.0000396 0.0000295 Residue(Squared modulus): 2 0.0001581 0.0001234 Residue(Squared modulus): 3 0.0000675 0.0000719 Residue(Squared modulus): 4 0.0011085 0.0002343 Residue(Squared modulus): 5 0.0011057 0.0002330 Largest residue: 0.001108516120 total cpu time spent up to now is 19.2 secs ============================== Davidson iteration: 3 num of basis: 21 total built basis: 21 21 Transition energy 1 : 0.5037103638 21 Transition energy 2 : 0.4948441411 21 Transition energy 3 : 0.5051912494 21 Transition energy 4 : 0.5052922082 21 Transition energy 5 : 0.4946937882 Residue(Squared modulus): 1 0.0000395 0.0000295 Residue(Squared modulus): 2 0.0000988 0.0001180 Residue(Squared modulus): 3 0.0004065 0.0003515 Residue(Squared modulus): 4 0.0004020 0.0003464 Residue(Squared modulus): 5 0.0000674 0.0000719 Largest residue: 0.000406504816 total cpu time spent up to now is 24.6 secs ============================== Davidson iteration: 4 num of basis: 26 total built basis: 26 26 Transition energy 1 : 0.5037102323 26 Transition energy 2 : 0.4948658626 26 Transition energy 3 : 0.5052315955 26 Transition energy 4 : 0.4947183052 26 Transition energy 5 : 0.5053611671 Residue(Squared modulus): 1 0.0000394 0.0000289 Residue(Squared modulus): 2 0.0001869 0.0000403 Residue(Squared modulus): 3 0.0004581 0.0002176 Residue(Squared modulus): 4 0.0001582 0.0000857 Residue(Squared modulus): 5 0.0005598 0.0002902 Largest residue: 0.000559768735 total cpu time spent up to now is 29.5 secs ============================== Davidson iteration: 5 num of basis: 32 total built basis: 32 32 Transition energy 1 : 0.4962986590 32 Transition energy 2 : 0.5037059582 32 Transition energy 3 : 0.5046243585 32 Transition energy 4 : 0.5049401663 32 Transition energy 5 : 0.5050543159 Residue(Squared modulus): 1 0.0028867 0.0025273 Residue(Squared modulus): 2 0.0000465 0.0000314 Residue(Squared modulus): 3 0.0043811 0.0042419 Residue(Squared modulus): 4 0.0008340 0.0006950 Residue(Squared modulus): 5 0.0012317 0.0007960 Largest residue: 0.004381134676 total cpu time spent up to now is 35.4 secs ============================== Davidson iteration: 6 num of basis: 40 total built basis: 40 40 Transition energy 1 : 0.4984823719 40 Transition energy 2 : 0.5037066137 40 Transition energy 3 : 0.5040046627 40 Transition energy 4 : 0.5042774690 40 Transition energy 5 : 0.4948274358 Residue(Squared modulus): 1 0.0057497 0.0063352 Residue(Squared modulus): 2 0.0000384 0.0000122 Residue(Squared modulus): 3 0.0020374 0.0031076 Residue(Squared modulus): 4 0.0019548 0.0020697 Residue(Squared modulus): 5 0.0000468 0.0000534 Largest residue: 0.006335168693 total cpu time spent up to now is 42.7 secs ============================== Davidson iteration: 7 num of basis: 46 total built basis: 46 46 Transition energy 1 : 0.5018557680 46 Transition energy 2 : 0.5037064210 46 Transition energy 3 : 0.5041695122 46 Transition energy 4 : 0.4948268088 46 Transition energy 5 : 0.4947026664 Residue(Squared modulus): 1 0.0066544 0.0063765 Residue(Squared modulus): 2 0.0000381 0.0000117 Residue(Squared modulus): 3 0.0056738 0.0060689 Residue(Squared modulus): 4 0.0000455 0.0000524 Residue(Squared modulus): 5 0.0000671 0.0000356 Largest residue: 0.006654417007 total cpu time spent up to now is 48.1 secs ============================== Davidson iteration: 8 num of basis: 50 total built basis: 50 50 Transition energy 1 : 0.4999005153 50 Transition energy 2 : 0.4984966028 50 Transition energy 3 : 0.5037064178 50 Transition energy 4 : 0.4948266250 50 Transition energy 5 : 0.4947002543 Residue(Squared modulus): 1 0.0072140 0.0087560 Residue(Squared modulus): 2 0.0090897 0.0073145 Residue(Squared modulus): 3 0.0000381 0.0000117 Residue(Squared modulus): 4 0.0000451 0.0000522 Residue(Squared modulus): 5 0.0000308 0.0000206 Largest residue: 0.009089691338 total cpu time spent up to now is 52.1 secs ============================== Davidson iteration: 9 num of basis: 54 total built basis: 54 54 Transition energy 1 : 0.4971523787 54 Transition energy 2 : 0.4963467046 54 Transition energy 3 : 0.5037064167 54 Transition energy 4 : 0.4948265195 54 Transition energy 5 : 0.4947000959 Residue(Squared modulus): 1 0.0071004 0.0068532 Residue(Squared modulus): 2 0.0070290 0.0055479 Residue(Squared modulus): 3 0.0000381 0.0000117 Residue(Squared modulus): 4 0.0000451 0.0000520 Residue(Squared modulus): 5 0.0000307 0.0000202 Largest residue: 0.007100369950 total cpu time spent up to now is 56.0 secs ============================== Davidson iteration: 10 num of basis: 58 total built basis: 58 58 Transition energy 1 : 0.5037064134 58 Transition energy 2 : 0.4955604387 58 Transition energy 3 : 0.4951250258 58 Transition energy 4 : 0.4948263802 58 Transition energy 5 : 0.4946999672 Residue(Squared modulus): 1 0.0000381 0.0000116 Residue(Squared modulus): 2 0.0052323 0.0047533 Residue(Squared modulus): 3 0.0046849 0.0040602 Residue(Squared modulus): 4 0.0000451 0.0000521 Residue(Squared modulus): 5 0.0000305 0.0000204 Largest residue: 0.005232285644 total cpu time spent up to now is 60.1 secs ============================== Davidson iteration: 11 num of basis: 62 total built basis: 62 62 Transition energy 1 : 0.5037064117 62 Transition energy 2 : 0.4948263341 62 Transition energy 3 : 0.4947412348 62 Transition energy 4 : 0.4946963654 62 Transition energy 5 : 0.4945039391 Residue(Squared modulus): 1 0.0000381 0.0000116 Residue(Squared modulus): 2 0.0000456 0.0000531 Residue(Squared modulus): 3 0.0035720 0.0031337 Residue(Squared modulus): 4 0.0002845 0.0003250 Residue(Squared modulus): 5 0.0034232 0.0028376 Largest residue: 0.003572046822 total cpu time spent up to now is 64.6 secs ============================== Davidson iteration: 12 num of basis: 68 total built basis: 68 68 Transition energy 1 : 0.5037064108 68 Transition energy 2 : 0.4948260360 68 Transition energy 3 : 0.4946924326 68 Transition energy 4 : 0.4942135979 68 Transition energy 5 : 0.4940360564 Residue(Squared modulus): 1 0.0000381 0.0000116 Residue(Squared modulus): 2 0.0000445 0.0000512 Residue(Squared modulus): 3 0.0000137 0.0000117 Residue(Squared modulus): 4 0.0026298 0.0021457 Residue(Squared modulus): 5 0.0021699 0.0017458 Largest residue: 0.002629824989 total cpu time spent up to now is 70.3 secs ============================== Davidson iteration: 13 num of basis: 72 total built basis: 72 72 Transition energy 1 : 0.5037064073 72 Transition energy 2 : 0.4948254393 72 Transition energy 3 : 0.4946921033 72 Transition energy 4 : 0.4938996888 72 Transition energy 5 : 0.4937666351 Residue(Squared modulus): 1 0.0000381 0.0000116 Residue(Squared modulus): 2 0.0000431 0.0000502 Residue(Squared modulus): 3 0.0000129 0.0000111 Residue(Squared modulus): 4 0.0017085 0.0013323 Residue(Squared modulus): 5 0.0013269 0.0009752 Largest residue: 0.001708549944 total cpu time spent up to now is 74.5 secs ============================== Davidson iteration: 14 num of basis: 76 total built basis: 76 76 Transition energy 1 : 0.5037063992 76 Transition energy 2 : 0.4948250333 76 Transition energy 3 : 0.4946916450 76 Transition energy 4 : 0.4937096336 76 Transition energy 5 : 0.4936263615 Residue(Squared modulus): 1 0.0000381 0.0000116 Residue(Squared modulus): 2 0.0000424 0.0000493 Residue(Squared modulus): 3 0.0000124 0.0000114 Residue(Squared modulus): 4 0.0011061 0.0008147 Residue(Squared modulus): 5 0.0008512 0.0006010 Largest residue: 0.001106061611 total cpu time spent up to now is 79.0 secs ============================== Davidson iteration: 15 num of basis: 80 total built basis: 80 80 Transition energy 1 : 0.5037063689 80 Transition energy 2 : 0.4948248763 80 Transition energy 3 : 0.4946915625 80 Transition energy 4 : 0.4935836294 80 Transition energy 5 : 0.4935246471 Residue(Squared modulus): 1 0.0000381 0.0000117 Residue(Squared modulus): 2 0.0000422 0.0000491 Residue(Squared modulus): 3 0.0000126 0.0000111 Residue(Squared modulus): 4 0.0007145 0.0004971 Residue(Squared modulus): 5 0.0005916 0.0003578 Largest residue: 0.000714501390 total cpu time spent up to now is 83.6 secs ============================== Davidson iteration: 16 num of basis: 84 total built basis: 84 84 Transition energy 1 : 0.5037064576 84 Transition energy 2 : 0.4948249734 84 Transition energy 3 : 0.4946916212 84 Transition energy 4 : 0.4935955893 84 Transition energy 5 : 0.4934930683 Residue(Squared modulus): 1 0.0000385 0.0000120 Residue(Squared modulus): 2 0.0000428 0.0000497 Residue(Squared modulus): 3 0.0000149 0.0000133 Residue(Squared modulus): 4 0.0012081 0.0010049 Residue(Squared modulus): 5 0.0004295 0.0002921 Largest residue: 0.001208128410 total cpu time spent up to now is 88.2 secs ============================== Davidson iteration: 17 num of basis: 88 total built basis: 88 88 Transition energy 1 : 0.5037063878 88 Transition energy 2 : 0.4948247745 88 Transition energy 3 : 0.4946913303 88 Transition energy 4 : 0.4934844512 88 Transition energy 5 : 0.4934403220 Residue(Squared modulus): 1 0.0000381 0.0000117 Residue(Squared modulus): 2 0.0000420 0.0000488 Residue(Squared modulus): 3 0.0000128 0.0000118 Residue(Squared modulus): 4 0.0002244 0.0001554 Residue(Squared modulus): 5 0.0002606 0.0001740 Largest residue: 0.000260600065 total cpu time spent up to now is 92.8 secs ============================== Davidson iteration: 18 num of basis: 92 total built basis: 92 92 Transition energy 1 : 0.4999958110 92 Transition energy 2 : 0.5037063690 92 Transition energy 3 : 0.4948247519 92 Transition energy 4 : 0.4946904389 92 Transition energy 5 : 0.4934565309 Residue(Squared modulus): 1 0.0779330 0.0856714 Residue(Squared modulus): 2 0.0000381 0.0000117 Residue(Squared modulus): 3 0.0000421 0.0000487 Residue(Squared modulus): 4 0.0000258 0.0000242 Residue(Squared modulus): 5 0.0001282 0.0000885 Largest residue: 0.085671375194 total cpu time spent up to now is 97.0 secs ============================== Davidson iteration: 19 num of basis: 95 total built basis: 95 95 Transition energy 1 : 0.5037063659 95 Transition energy 2 : 0.4948247134 95 Transition energy 3 : 0.4946913927 95 Transition energy 4 : 0.4934535570 95 Transition energy 5 : 0.4934411082 Residue(Squared modulus): 1 0.0000380 0.0000116 Residue(Squared modulus): 2 0.0000422 0.0000487 Residue(Squared modulus): 3 0.0000122 0.0000115 Residue(Squared modulus): 4 0.0001494 0.0001006 Residue(Squared modulus): 5 0.0001036 0.0000781 Largest residue: 0.000149389194 total cpu time spent up to now is 100.6 secs ============================== Davidson iteration: 20 num of basis: 98 total built basis: 98 98 Transition energy 1 : 0.5037063642 98 Transition energy 2 : 0.4948245851 98 Transition energy 3 : 0.4946912811 98 Transition energy 4 : 0.4934396660 98 Transition energy 5 : 0.4934247400 Residue(Squared modulus): 1 0.0000380 0.0000116 Residue(Squared modulus): 2 0.0000418 0.0000482 Residue(Squared modulus): 3 0.0000122 0.0000109 Residue(Squared modulus): 4 0.0000474 0.0000334 Residue(Squared modulus): 5 0.0000812 0.0000556 Largest residue: 0.000081154144 ================================================================ Davidson diagonalization has finished in 20 steps. the number of current basis is 98 the number of total basis built is 98 Now print out information of eigenstates K-S Oscillator strengths occ con R-x R-y R-z 11 1 0.20220192E-04 0.44569342E-04 0.15577721E-04 11 2 0.49983109E-04 0.52682446E-05 -0.13875997E-05 11 3 0.60709210E-05 -0.21756883E-05 0.34713317E+00 11 4 -0.83131547E-05 0.58630320E-05 0.56711550E-04 11 5 -0.69354138E-05 -0.32464075E-05 -0.16364693E-03 11 6 0.55356142E-04 0.97803504E-05 -0.20831604E+00 11 7 -0.62094494E-04 -0.85345886E-04 -0.10087558E-02 11 8 -0.16767596E-04 0.62051263E-04 -0.10999793E-02 11 9 0.12103454E-03 -0.60284258E-04 -0.32488856E+00 11 10 0.81027064E-07 -0.10416186E-04 -0.66789353E-04 11 11 0.90027023E-04 -0.48838306E-04 0.19234109E-03 11 12 -0.10542875E-04 -0.10126086E-03 -0.63749245E-04 11 13 0.74349381E-03 -0.45375570E-03 0.39469223E+00 11 14 -0.20904491E-02 0.45866667E-03 -0.13962511E+00 11 15 -0.85156829E-03 -0.58290993E-03 0.95965972E-03 12 1 0.23071901E-05 -0.70072867E-05 -0.31376501E-01 12 2 0.35389730E-05 -0.26208310E-06 -0.10705230E+00 12 3 -0.54330914E-05 -0.90520467E-04 0.18558516E-05 12 4 -0.11116106E+00 0.19921057E+00 0.80356310E-05 12 5 -0.20583124E+00 -0.10725259E+00 -0.12455722E-04 12 6 0.85542969E-04 0.12544333E-03 -0.22306190E-04 12 7 0.10295119E-03 -0.70816463E-04 0.27088289E-06 12 8 0.40307874E-04 0.18728322E-04 -0.19200985E-04 12 9 0.46473948E-04 -0.75461007E-04 0.31655459E-04 12 10 -0.43458802E-04 0.12484697E-04 0.50055046E-05 12 11 -0.47811807E-01 -0.65733252E-01 0.24847358E-04 12 12 -0.51319152E-01 0.10239697E+00 -0.81182695E-05 12 13 -0.19483239E-03 -0.83595605E-04 0.15537665E-04 12 14 0.37637927E-02 0.20939942E-02 0.36791935E-04 12 15 -0.14242773E-02 -0.10211959E-03 0.15456386E-04 13 1 0.93000913E-06 -0.92629381E-05 -0.10709175E+00 13 2 -0.47281759E-05 -0.20112897E-07 0.31370410E-01 13 3 0.32562119E-05 -0.14236165E-03 -0.29326253E-05 13 4 -0.18958335E+00 -0.10916590E+00 0.21715604E-05 13 5 0.11294612E+00 -0.18274055E+00 0.10258657E-04 13 6 -0.51811209E-04 0.11976591E-03 -0.22593158E-04 13 7 -0.78429062E-05 0.79732192E-05 0.11627416E-04 13 8 0.54558693E-04 0.55388033E-05 -0.40879106E-04 13 9 -0.68812845E-04 -0.14362717E-03 0.30962032E-04 13 10 0.12056145E-03 0.88555191E-04 0.27645746E-05 13 11 0.14755370E-01 -0.20266810E+00 -0.12194930E-04 13 12 -0.15668220E+00 -0.32213712E-01 0.34507364E-05 13 13 0.41599058E-04 -0.24446219E-03 0.12640469E-04 13 14 -0.20970220E-02 -0.67021832E-03 0.89241763E-04 13 15 0.64132386E-03 0.20912244E-03 0.10385917E-03 14 1 -0.13738841E+01 -0.17092228E+00 0.45596617E-05 14 2 -0.17095934E+00 0.13737456E+01 0.23135971E-05 14 3 -0.91859423E-05 0.34048307E-05 0.23974684E-04 14 4 -0.11089695E-04 0.46588377E-05 -0.28032847E+00 14 5 -0.33504443E-04 -0.35208968E-05 0.30166888E-01 14 6 -0.17230687E-04 0.66251412E-05 0.68175686E-04 14 7 -0.58877387E-04 0.32123137E-05 0.36669562E-04 14 8 0.23573202E+00 -0.21827604E-01 -0.38790590E-04 14 9 -0.62256770E-03 0.61088846E-04 -0.39418952E-04 14 10 -0.11797191E-04 -0.29898157E-05 0.37617581E-04 14 11 0.20448808E-03 -0.14381813E-04 -0.13986296E-01 14 12 -0.17052413E-03 0.12266222E-04 -0.13989426E+00 14 13 -0.10679611E-03 0.12146612E-04 -0.62782068E-04 14 14 -0.41664931E-01 0.38550786E-02 0.56986903E-03 14 15 -0.17888451E-01 0.16569708E-02 0.86835333E-04 15 1 -0.17095519E+00 0.13739336E+01 -0.73686532E-05 15 2 0.13738642E+01 0.17090451E+00 0.66863955E-05 15 3 0.21503637E-05 -0.39033907E-05 0.17434397E-04 15 4 0.26598550E-05 -0.11187528E-04 0.30042709E-01 15 5 -0.10953313E-04 -0.47694625E-04 0.28011180E+00 15 6 0.34407164E-05 -0.16077981E-04 0.15186896E-04 15 7 -0.78335877E-05 -0.62095851E-04 -0.25350211E-03 15 8 0.21851329E-01 0.23575923E+00 0.63611181E-04 15 9 -0.49558126E-04 -0.57311057E-03 -0.35398394E-04 15 10 -0.57927766E-05 -0.15657774E-04 0.58621646E-05 15 11 0.25275237E-04 0.22497530E-03 0.14193515E+00 15 12 -0.19304091E-04 -0.17122428E-03 -0.13672031E-01 15 13 -0.54629171E-05 -0.84068506E-04 0.62075213E-04 15 14 -0.38610367E-02 -0.41636866E-01 0.12236683E-02 15 15 -0.16503040E-02 -0.17813495E-01 -0.18974176E-03 ! The 1 -th eigen state. The transition energy is: 0.50370636 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00001; Y -0.00001 In the occ-virt project subspace the total Fxy is: X 0.99999; Y -0.00000 total 0.99999 / 1.00000 The Chi_i_i is Total 1 2 3 0.22748540E-08 0.11600315E-08 0.11106124E-08 0.42100952E-11 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 12 1 0.68258 -0.00100 12 2 -0.19718 0.00027 13 1 -0.20037 0.00030 13 2 -0.67457 0.00093 Now for all the calculated particle and hole pairs : occ virt FX FY 11 1 -0.38780697E-04 -0.47636469E-05 11 2 -0.49315018E-04 -0.70711848E-05 11 3 0.81052917E-05 0.33614060E-05 11 4 0.66042323E-05 -0.40687840E-06 11 5 -0.36118593E-05 0.80387415E-06 11 6 -0.34118711E-05 -0.13272878E-05 11 7 0.27720792E-05 0.31017890E-05 11 8 0.47890252E-05 -0.70186469E-06 11 9 -0.13501833E-05 -0.18463131E-05 11 10 -0.11629595E-04 -0.10281861E-04 11 11 -0.97046249E-06 0.33483525E-06 11 12 0.39717639E-05 0.54819590E-06 11 13 0.24154055E-05 0.19875814E-05 11 14 -0.72179974E-06 -0.58669962E-06 11 15 -0.14803521E-05 -0.16905801E-05 12 1 0.68258219E+00 -0.10037406E-02 12 2 -0.19718424E+00 0.26974445E-03 12 3 0.26100944E-04 0.41424197E-05 12 4 0.12715158E-05 -0.39300055E-05 12 5 -0.56891791E-05 -0.67259173E-05 12 6 -0.52967694E-05 -0.15727290E-05 12 7 -0.19116771E-05 0.14983194E-05 12 8 0.16842392E-04 0.93975329E-05 12 9 0.21202247E-05 -0.39726479E-06 12 10 0.83033967E-05 0.58001817E-06 12 11 -0.79522457E-06 0.28004242E-05 12 12 -0.28102454E-05 0.40345975E-06 12 13 0.75066922E-07 0.52717683E-06 12 14 -0.46338323E-06 -0.14220235E-05 12 15 -0.20402608E-06 -0.29355699E-05 13 1 -0.20037001E+00 0.29769306E-03 13 2 -0.67456578E+00 0.93304808E-03 13 3 0.10052130E-04 0.15335024E-05 13 4 -0.63284723E-05 -0.43644724E-05 13 5 -0.21941213E-04 -0.44510018E-05 13 6 -0.22862649E-05 -0.73811508E-06 13 7 0.13735380E-04 0.27851766E-05 13 8 -0.10368604E-04 -0.77717025E-05 13 9 0.41918680E-05 0.10707847E-05 13 10 0.98397322E-05 0.17638664E-05 13 11 -0.67938320E-05 -0.43582748E-05 13 12 0.33062232E-05 0.46548477E-05 13 13 -0.16015106E-05 -0.21294035E-06 13 14 0.33240718E-05 0.15953208E-05 13 15 -0.13169985E-04 -0.23096603E-05 14 1 0.19100253E-05 -0.31714949E-05 14 2 0.22506205E-04 0.89011414E-06 14 3 -0.36716508E-04 0.17934168E-05 14 4 -0.18237098E-03 0.42078992E-05 14 5 -0.16009679E-02 0.42294576E-04 14 6 -0.40949847E-04 0.44942198E-06 14 7 0.14703085E-04 -0.10994842E-06 14 8 0.35189248E-04 0.83380495E-07 14 9 -0.62122174E-04 -0.22695018E-06 14 10 0.18684647E-04 -0.10871400E-05 14 11 0.12181728E-02 0.20757049E-04 14 12 -0.98257770E-04 -0.36925070E-05 14 13 0.16238662E-05 0.24717381E-05 14 14 -0.47408621E-06 -0.15716753E-05 14 15 -0.22636228E-05 -0.86995419E-06 15 1 -0.63676757E-05 -0.42111453E-05 15 2 -0.14053323E-04 -0.71274374E-06 15 3 0.21958535E-04 0.75210934E-06 15 4 -0.14255458E-02 0.39967056E-04 15 5 0.10191143E-03 -0.59074751E-05 15 6 -0.36075783E-04 0.11126631E-05 15 7 0.58850601E-06 -0.13079521E-07 15 8 -0.19613910E-04 -0.45648466E-07 15 9 -0.66891025E-04 -0.22866468E-06 15 10 -0.61839064E-04 -0.16461448E-05 15 11 0.15041807E-03 0.52359809E-05 15 12 0.11182944E-02 0.27743815E-04 15 13 0.30480275E-04 0.26022142E-05 15 14 -0.24138818E-04 -0.34150328E-05 15 15 -0.66574050E-05 -0.41265009E-05 ************** ! The 2 -th eigen state. The transition energy is: 0.49482459 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00002; Y -0.00002 In the occ-virt project subspace the total Fxy is: X 0.99988; Y -0.00000 total 0.99988 / 1.00000 The Chi_i_i is Total 1 2 3 0.23779812E-06 0.13931694E-06 0.53525069E-07 0.44956112E-07 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 14 7 0.18021 0.00003 15 7 -0.98337 -0.00005 Now for all the calculated particle and hole pairs : occ virt FX FY 11 1 0.36127909E-04 -0.11413853E-05 11 2 -0.13085534E-04 -0.85135659E-05 11 3 0.20614644E-04 0.21560489E-04 11 4 -0.10865953E-03 -0.52872675E-04 11 5 -0.11102460E-02 -0.33835315E-03 11 6 -0.41555538E-05 -0.21919446E-05 11 7 0.14909248E-04 0.19114025E-04 11 8 0.23097946E-07 0.15191862E-05 11 9 -0.19779987E-04 -0.25055281E-04 11 10 0.56318457E-05 0.16138440E-04 11 11 -0.34651600E-03 -0.83755441E-04 11 12 0.62248663E-04 0.79445278E-05 11 13 0.75531436E-05 0.16243810E-04 11 14 -0.12626781E-04 -0.13082862E-04 11 15 0.31936110E-05 -0.91480984E-05 12 1 -0.13838857E-04 -0.98855189E-07 12 2 -0.35137996E-04 -0.26458197E-06 12 3 -0.24485363E-04 -0.29836778E-04 12 4 0.10536967E-03 -0.98946518E-05 12 5 0.39372302E-04 0.98506096E-06 12 6 -0.71466987E-05 -0.77648510E-05 12 7 0.50512389E-05 0.65682674E-05 12 8 0.84945789E-05 0.58388348E-05 12 9 -0.24267426E-05 -0.29438148E-05 12 10 -0.31626269E-05 0.40373984E-05 12 11 -0.11757109E-05 -0.34743246E-04 12 12 -0.28124585E-04 -0.27089994E-04 12 13 -0.54481142E-05 -0.78268932E-06 12 14 0.26815692E-04 0.56162870E-05 12 15 0.63469917E-06 -0.65374023E-05 13 1 -0.17369279E-04 -0.12673736E-06 13 2 0.11059295E-05 0.10612019E-07 13 3 -0.20298001E-04 -0.13459702E-05 13 4 0.28032429E-04 0.11618333E-04 13 5 -0.98045995E-04 -0.84510601E-04 13 6 -0.37884887E-05 -0.42549577E-05 13 7 -0.87282826E-05 -0.93319659E-05 13 8 -0.30167974E-04 -0.30573517E-04 13 9 0.27396343E-05 0.74140800E-06 13 10 -0.40720241E-05 -0.11003649E-04 13 11 0.20507439E-04 0.96741725E-06 13 12 0.17047246E-04 -0.14134070E-04 13 13 -0.88943447E-05 -0.20684615E-05 13 14 0.19164444E-04 0.92861375E-05 13 15 -0.55545693E-05 0.30559844E-07 14 1 0.23991457E-03 -0.41984459E-04 14 2 0.21908485E-03 0.19212941E-04 14 3 -0.77179147E-04 0.35152895E-04 14 4 -0.12072749E-04 0.26917466E-05 14 5 0.23975821E-03 -0.13065679E-04 14 6 -0.53509317E-03 -0.11886356E-04 14 7 0.18020801E+00 0.29366727E-04 14 8 -0.21710912E-03 -0.25347120E-05 14 9 0.15603138E-03 0.19881480E-05 14 10 0.26408480E-02 0.55883144E-03 14 11 0.12703512E-03 0.96125240E-05 14 12 0.35975075E-04 0.12796608E-04 14 13 -0.79302487E-04 0.37617589E-04 14 14 -0.17482116E-03 -0.50005482E-05 14 15 -0.37022611E-03 -0.33310697E-04 15 1 -0.97682461E-03 0.83654675E-04 15 2 -0.43865009E-03 0.52847871E-04 15 3 0.10485487E-01 -0.15896997E-03 15 4 0.36466386E-03 -0.23830348E-04 15 5 -0.56882983E-03 0.16299051E-04 15 6 -0.69686531E-02 0.28666338E-04 15 7 -0.98336976E+00 -0.51230932E-04 15 8 -0.18370385E-03 -0.22452006E-05 15 9 0.14593631E-01 0.18042031E-03 15 10 -0.10279619E-03 0.24241842E-04 15 11 0.41202326E-03 0.27931884E-04 15 12 -0.72187391E-03 -0.47600328E-04 15 13 -0.24704456E-02 -0.89378896E-04 15 14 -0.46461364E-03 0.27990698E-03 15 15 0.16535962E-02 0.20864531E-03 ************** ! The 3 -th eigen state. The transition energy is: 0.49469128 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00001; Y -0.00001 In the occ-virt project subspace the total Fxy is: X 0.99993; Y -0.00000 total 0.99993 / 1.00000 The Chi_i_i is Total 1 2 3 0.17295222E-06 0.25299896E-07 0.12857957E-06 0.19072759E-07 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 14 7 -0.98342 -0.00029 15 7 -0.18022 -0.00003 Now for all the calculated particle and hole pairs : occ virt FX FY 11 1 -0.10506574E-03 0.22092948E-04 11 2 0.10790280E-03 -0.90182023E-05 11 3 -0.34923071E-05 -0.65930864E-05 11 4 -0.10094881E-02 -0.24340518E-03 11 5 0.12422937E-03 0.37055052E-04 11 6 -0.47943151E-05 0.19395833E-05 11 7 0.61832206E-05 0.27087741E-05 11 8 0.31852288E-04 -0.27051748E-05 11 9 0.14198478E-04 0.74285813E-06 11 10 -0.15589310E-05 0.64639469E-05 11 11 -0.23807962E-04 -0.45346394E-05 11 12 -0.57292462E-03 -0.15831482E-03 11 13 -0.78062947E-05 -0.32723379E-05 11 14 0.94936028E-05 0.21408941E-05 11 15 -0.26692867E-05 0.45725727E-05 12 1 0.29521391E-04 0.22474419E-06 12 2 0.11424968E-03 0.87547082E-06 12 3 -0.25437235E-04 0.54071364E-05 12 4 0.76943967E-04 0.35033638E-04 12 5 -0.12607399E-03 0.10928397E-04 12 6 -0.86872529E-05 0.62806981E-06 12 7 0.61646442E-05 0.12759683E-05 12 8 -0.23223668E-04 0.16363937E-05 12 9 0.37614163E-05 0.82350840E-06 12 10 0.27773534E-04 -0.63030855E-05 12 11 -0.97276175E-04 -0.39375254E-05 12 12 0.34192567E-05 0.48141350E-06 12 13 0.96007496E-05 0.15334208E-06 12 14 -0.19344445E-06 -0.44736482E-05 12 15 -0.43202968E-05 -0.20440155E-05 13 1 0.17315524E-04 0.12456383E-06 13 2 -0.28003027E-04 -0.21297765E-06 13 3 0.18392072E-06 -0.60777733E-05 13 4 -0.14041121E-03 0.66650804E-05 13 5 -0.77394040E-04 -0.17303286E-04 13 6 -0.59964793E-05 0.19748858E-05 13 7 -0.28827357E-05 0.13631967E-04 13 8 -0.33505349E-06 -0.17004346E-04 13 9 -0.79389690E-05 0.77030955E-06 13 10 -0.17578446E-04 0.56715111E-05 13 11 0.54224068E-05 0.87204972E-05 13 12 -0.96386937E-04 0.41658709E-05 13 13 0.24061369E-04 0.18648795E-05 13 14 -0.26175460E-04 -0.72893862E-05 13 15 -0.12849060E-04 -0.15371979E-04 14 1 0.65826903E-03 -0.10450505E-03 14 2 0.39335951E-03 -0.81722456E-04 14 3 -0.37423824E-02 0.21521977E-03 14 4 -0.62183092E-03 0.32063378E-04 14 5 0.29289662E-03 -0.12591915E-04 14 6 0.43113502E-02 -0.26041326E-04 14 7 -0.98341877E+00 -0.29266693E-03 14 8 -0.32894778E-03 -0.39752442E-05 14 9 -0.14531295E-01 -0.18267279E-03 14 10 -0.41362278E-03 -0.13601991E-04 14 11 -0.14938804E-03 -0.20636427E-04 14 12 0.52934057E-03 0.21689098E-04 14 13 0.17631108E-02 0.40460391E-04 14 14 -0.33148098E-02 -0.80838347E-04 14 15 0.56714823E-02 0.30939864E-03 15 1 0.57646817E-04 0.11096278E-04 15 2 -0.16307291E-03 0.24009148E-05 15 3 0.45070891E-04 0.29330612E-05 15 4 -0.80085589E-03 0.23856519E-04 15 5 -0.72299434E-03 -0.24130703E-05 15 6 0.10645350E-03 0.66844496E-05 15 7 -0.18022210E+00 -0.33652819E-04 15 8 0.75894761E-04 0.92501806E-06 15 9 -0.14876464E-03 -0.18651279E-05 15 10 0.64362174E-02 0.28575900E-03 15 11 0.57210083E-03 -0.56953548E-05 15 12 0.39798933E-03 0.17239114E-04 15 13 -0.73049587E-04 -0.43739533E-05 15 14 -0.80763709E-04 0.64454037E-05 15 15 0.43339155E-03 -0.42925798E-05 ************** ! The 4 -th eigen state. The transition energy is: 0.49343967 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.01935; Y -0.01935 In the occ-virt project subspace the total Fxy is: X 0.95631; Y -0.01436 total 0.94195 / 1.00000 The Chi_i_i is Total 1 2 3 0.31254638E+00 0.30954676E+00 0.29996217E-02 0.44921231E-09 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 14 1 -0.57902 0.08244 14 2 -0.13157 0.01862 14 8 0.49735 0.00646 15 1 -0.13017 0.01861 15 2 0.58095 -0.08256 Now for all the calculated particle and hole pairs : occ virt FX FY 11 1 -0.16932882E-03 0.13701154E-04 11 2 0.36521853E-03 0.17110383E-03 11 3 0.31809713E-04 0.31408455E-04 11 4 -0.82176663E-04 0.19129737E-04 11 5 0.25823379E-04 -0.13294809E-04 11 6 0.18639431E-04 0.43762967E-05 11 7 -0.35106247E-04 -0.38645029E-05 11 8 -0.32727554E-04 0.39676263E-04 11 9 0.32329902E-04 -0.35890772E-05 11 10 0.84034750E-05 -0.37952233E-05 11 11 0.44164619E-04 0.69159197E-05 11 12 -0.42619818E-04 0.43522347E-04 11 13 0.33731992E-03 0.74895546E-04 11 14 -0.85564825E-03 -0.19328831E-03 11 15 -0.31549291E-03 -0.65788879E-04 12 1 -0.22912186E-04 -0.66239680E-07 12 2 0.11632052E-04 0.69628897E-07 12 3 -0.16257427E-03 -0.49778380E-04 12 4 -0.11614195E-01 -0.11980659E-02 12 5 -0.16159731E-01 -0.17263588E-02 12 6 0.43511467E-04 -0.38706642E-04 12 7 0.57461353E-04 -0.47049694E-05 12 8 -0.31866315E-05 -0.19406375E-05 12 9 -0.64286329E-04 0.85147604E-05 12 10 -0.87412185E-04 0.28899159E-04 12 11 -0.52982879E-02 -0.74288455E-03 12 12 -0.13353000E-02 -0.12715389E-03 12 13 0.28321205E-04 -0.22403372E-05 12 14 -0.36595180E-04 -0.79749475E-06 12 15 -0.68528737E-04 0.91235148E-05 13 1 -0.31949329E-04 -0.30162437E-06 13 2 -0.56845114E-05 0.80260351E-07 13 3 0.12005175E-04 -0.80566077E-05 13 4 -0.17193999E-01 -0.18403062E-02 13 5 0.11751308E-01 0.12141738E-02 13 6 -0.78221234E-05 0.33143669E-05 13 7 -0.36217062E-04 -0.16888113E-04 13 8 0.13986587E-04 0.23698486E-04 13 9 -0.12457889E-04 -0.50397531E-06 13 10 -0.31639331E-04 -0.85272077E-06 13 11 0.25215894E-02 0.41316491E-03 13 12 -0.59731632E-03 -0.11384279E-03 13 13 0.18636132E-04 -0.67148036E-05 13 14 -0.18636476E-03 -0.36843772E-04 13 15 0.38657670E-04 0.26585011E-04 14 1 -0.57901985E+00 0.82442407E-01 14 2 -0.13156525E+00 0.18617486E-01 14 3 0.15366132E-03 -0.28482718E-04 14 4 0.73520903E-03 0.18163886E-04 14 5 -0.31737165E-03 -0.28625911E-04 14 6 -0.62856800E-03 0.24563815E-04 14 7 -0.66809519E-03 -0.34915434E-05 14 8 0.49735211E+00 0.64614384E-02 14 9 -0.13916541E-02 -0.12517605E-04 14 10 -0.38707577E-03 0.35307648E-04 14 11 0.85646840E-04 0.11583783E-04 14 12 -0.41463277E-03 0.15258347E-04 14 13 -0.72405038E-05 -0.48214229E-04 14 14 -0.29703332E-01 -0.14164215E-02 14 15 -0.12718467E-01 -0.60419644E-03 15 1 -0.13017359E+00 0.18607907E-01 15 2 0.58094763E+00 -0.82556443E-01 15 3 -0.12025172E-03 -0.24801028E-04 15 4 -0.16625091E-02 -0.53000945E-04 15 5 0.46283606E-03 0.41534562E-05 15 6 0.16141128E-03 0.85486925E-05 15 7 -0.56484911E-03 0.20288147E-07 15 8 -0.26346816E-02 -0.34068592E-04 15 9 -0.36841364E-03 -0.62760560E-05 15 10 0.12528995E-02 -0.24001279E-04 15 11 -0.15800593E-03 0.33318405E-05 15 12 0.71697746E-03 -0.22190881E-04 15 13 -0.61712219E-05 0.60700311E-04 15 14 0.25339855E-03 -0.17839805E-03 15 15 0.11298428E-03 -0.66124231E-04 ************** ! The 5 -th eigen state. The transition energy is: 0.49342474 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.01926; Y -0.01926 In the occ-virt project subspace the total Fxy is: X 0.95647; Y -0.01431 total 0.94217 / 1.00000 The Chi_i_i is Total 1 2 3 0.31187984E+00 0.29803603E-02 0.30889947E+00 0.41708721E-08 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 14 1 -0.13026 0.01856 14 2 0.58383 -0.08273 15 1 0.57422 -0.08195 15 2 0.13077 -0.01856 15 8 0.49983 0.00645 Now for all the calculated particle and hole pairs : occ virt FX FY 11 1 -0.52937897E-03 -0.21498182E-03 11 2 0.22752189E-03 -0.91293900E-05 11 3 0.26888264E-04 0.12282594E-04 11 4 -0.80656754E-04 0.96734017E-04 11 5 0.10784171E-04 -0.24626720E-04 11 6 -0.26712508E-04 -0.16891227E-04 11 7 -0.39947486E-04 -0.77877938E-05 11 8 -0.43158066E-04 0.83756560E-04 11 9 0.29660632E-04 -0.19254418E-04 11 10 -0.24787028E-04 -0.12214135E-04 11 11 -0.18869208E-04 -0.65582870E-05 11 12 -0.76825809E-04 0.77918693E-04 11 13 -0.15295581E-03 -0.34318973E-04 11 14 0.13442665E-03 -0.19944549E-04 11 15 -0.24470501E-03 -0.26689204E-04 12 1 -0.19213346E-04 -0.95563246E-07 12 2 -0.35688809E-04 -0.34811954E-06 12 3 0.33245979E-04 0.24104706E-04 12 4 0.15046031E-01 0.17470601E-02 12 5 -0.11057622E-01 -0.12918503E-02 12 6 -0.33183708E-04 -0.50935684E-04 12 7 0.18594725E-04 0.21646232E-04 12 8 0.42117368E-05 -0.12476070E-04 12 9 0.43935375E-04 0.14574836E-04 12 10 0.41114128E-04 0.24457522E-04 12 11 -0.28019041E-02 -0.19585070E-03 12 12 0.11349822E-01 0.15409576E-02 12 13 -0.23355081E-05 0.15856571E-04 12 14 -0.32934264E-04 0.13458318E-04 12 15 -0.98740376E-05 0.23903115E-04 13 1 -0.50903888E-04 -0.29994585E-06 13 2 0.21528833E-06 -0.15596921E-07 13 3 0.16582732E-03 0.33431173E-04 13 4 -0.11028080E-01 -0.13213194E-02 13 5 -0.15972928E-01 -0.18097412E-02 13 6 -0.66680049E-04 -0.20527541E-04 13 7 0.29108088E-04 0.87686103E-04 13 8 0.71229144E-05 -0.32608632E-04 13 9 0.63716622E-04 0.58872172E-05 13 10 -0.14897668E-04 0.18594828E-04 13 11 -0.69800636E-02 -0.86056885E-03 13 12 -0.37636649E-02 -0.33864680E-03 13 13 -0.15600171E-04 0.53415209E-05 13 14 0.93597128E-04 0.15553269E-04 13 15 -0.12238303E-04 0.54795170E-05 14 1 -0.13025627E+00 0.18557597E-01 14 2 0.58382897E+00 -0.82727696E-01 14 3 0.69655605E-04 -0.63878934E-04 14 4 -0.97915071E-03 0.28356214E-04 14 5 0.21184344E-03 0.39085285E-04 14 6 -0.85064971E-03 0.26719168E-04 14 7 0.34393976E-03 0.13588314E-05 14 8 0.30309196E-02 0.39238998E-04 14 9 -0.45425599E-03 -0.74969518E-05 14 10 -0.38897803E-03 0.64344296E-05 14 11 0.12738441E-03 0.64555600E-04 14 12 0.46564826E-03 -0.48343324E-04 14 13 -0.10809523E-03 -0.25425942E-05 14 14 -0.44231872E-03 -0.58410902E-05 14 15 0.15637800E-04 -0.32192082E-04 15 1 0.57421601E+00 -0.81947538E-01 15 2 0.13076653E+00 -0.18555429E-01 15 3 0.36835262E-03 -0.16549822E-04 15 4 0.18945762E-02 0.25522532E-05 15 5 -0.67842505E-03 0.58535553E-04 15 6 -0.90564978E-03 -0.97262643E-05 15 7 -0.64114926E-03 -0.50375781E-05 15 8 0.49982852E+00 0.64481923E-02 15 9 -0.68941434E-03 -0.10310246E-04 15 10 0.17848354E-02 -0.72883873E-05 15 11 0.50521452E-03 0.61952654E-04 15 12 -0.93610536E-03 -0.46436174E-04 15 13 -0.13480071E-03 -0.44100851E-05 15 14 -0.29689465E-01 -0.15442704E-02 15 15 -0.12894829E-01 -0.61701743E-03 ************** Now generate the eigenvalues list... Now generate the spectrum plot file... Finished linear response calculation... lr_dav_main : 97.42s CPU 103.59s WALL ( 1 calls) read_wf : 0.06s CPU 0.08s WALL ( 1 calls) lr_solve_e : 3.57s CPU 3.61s WALL ( 1 calls) calc_residue : 5.43s CPU 5.47s WALL ( 20 calls) expan_basis : 14.08s CPU 14.14s WALL ( 19 calls) matrix : 0.03s CPU 0.03s WALL ( 20 calls) mGS_orth : 10.85s CPU 10.88s WALL ( 57 calls) mGS_orth_pp : 1.52s CPU 1.53s WALL ( 57 calls) one_step : 72.27s CPU 77.69s WALL ( 20 calls) lr_apply : 69.06s CPU 74.37s WALL ( 196 calls) lr_apply_int : 62.92s CPU 68.10s WALL ( 98 calls) lr_apply_no : 6.13s CPU 6.27s WALL ( 98 calls) h_psi : 14.20s CPU 14.39s WALL ( 250 calls) lr_calc_dens : 30.77s CPU 33.38s WALL ( 98 calls) lr_dvpsi_e : 3.57s CPU 3.60s WALL ( 3 calls) lr_dv_setup : 0.03s CPU 0.03s WALL ( 1 calls) dv_of_drho : 6.77s CPU 6.96s WALL ( 98 calls) interaction : 3.49s CPU 3.51s WALL ( 98 calls) lr_dot : 7.27s CPU 7.97s WALL ( 39489 calls) ortho : 0.21s CPU 0.19s WALL ( 202 calls) lr_ortho : 0.26s CPU 0.26s WALL ( 278 calls) US routines s_psi : 3.79s CPU 3.67s WALL ( 2989 calls) lr_apply_s : 7.17s CPU 7.14s WALL ( 2681 calls) lr_dot_us : 7.30s CPU 7.40s WALL ( 2583 calls) lr_sm1_psi : 0.51s CPU 0.50s WALL ( 199 calls) General routines calbec : 3.98s CPU 3.83s WALL ( 3301 calls) fft : 16.02s CPU 16.53s WALL ( 594 calls) ffts : 0.94s CPU 1.01s WALL ( 197 calls) fftw : 16.30s CPU 16.59s WALL ( 5394 calls) interpolate : 7.03s CPU 7.49s WALL ( 197 calls) davcio : 0.00s CPU 0.01s WALL ( 4 calls) Parallel routines fft_scatter : 12.71s CPU 13.02s WALL ( 6185 calls) turboTDDFT : 1m37.42s CPU 1m43.59s WALL This run was terminated on: 13:28:49 21Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=