Program turboTDDFT v.5.1.1 (svn rev. 11232) starts on 18Oct2014 at 11:21: 8 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 793 793 197 33759 33759 4218 Max 798 798 200 33762 33762 4224 Sum 3181 3181 793 135043 135043 16879 Tot 1591 1591 397 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: xiaochuan.ge@sissa.it We appreciate a lot your help to make us improve. ---------------------------------------- Virt read Gamma point algorithm Finished reading wfc. Finished exx setting. lr_wfcinit_spectrum: finished lr_solve_e Num of eigen values= 5 Allocating parameters for davidson ... Estimating the RAM requirements: For the basis sets: 15.47 M For the eigenvectors: 2.58 M Num_eign = 5 Num_basis_max = 40 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 2 0.523185105005 2 4 3 0.556906933256 3 4 4 0.575332677939 4 4 5 0.575989586295 5 4 1 0.422750452481 6 3 1 0.612116363450 7 3 2 0.712551015973 8 3 3 0.746272844225 9 3 4 0.764698588908 10 3 5 0.765355497264 11 2 1 0.850337323659 12 2 2 0.950771976182 13 2 3 0.984493804434 14 2 4 1.002919549117 15 2 5 1.003576457473 16 1 1 1.948214682557 17 1 2 2.048649335081 18 1 3 2.082371163333 19 1 4 2.100796908015 20 1 5 2.101453816372 Finished calculating the cv couples. Finished initiating. Precondition is used in the algorithm, total cpu time spent up to now is 0.9 secs ============================== Davidson iteration: 1 num of basis: 10 total built basis: 10 10 Transition energy 1 : 0.5253097005 10 Transition energy 2 : 0.5551739049 10 Transition energy 3 : 0.4314251652 10 Transition energy 4 : 0.5724598423 10 Transition energy 5 : 0.5856973461 Residue(Squared modulus): 1 0.0095381 0.0000002 Residue(Squared modulus): 2 0.0047744 0.0000006 Residue(Squared modulus): 3 0.0213206 0.0000004 Residue(Squared modulus): 4 0.0027249 0.0000002 Residue(Squared modulus): 5 0.0415703 0.0000003 Largest residue: 0.041570337493 total cpu time spent up to now is 1.2 secs ============================== Davidson iteration: 2 num of basis: 15 total built basis: 15 15 Transition energy 1 : 0.5245449532 15 Transition energy 2 : 0.5546637910 15 Transition energy 3 : 0.4297141482 15 Transition energy 4 : 0.5721643319 15 Transition energy 5 : 0.5791541009 Residue(Squared modulus): 1 0.0013116 0.0006947 Residue(Squared modulus): 2 0.0003050 0.0004404 Residue(Squared modulus): 3 0.0046577 0.0007274 Residue(Squared modulus): 4 0.0001891 0.0001848 Residue(Squared modulus): 5 0.0018508 0.0011768 Largest residue: 0.004657745473 total cpu time spent up to now is 1.4 secs ============================== Davidson iteration: 3 num of basis: 25 total built basis: 25 25 Transition energy 1 : 0.5243872814 25 Transition energy 2 : 0.5545648701 25 Transition energy 3 : 0.4291865502 25 Transition energy 4 : 0.5721330310 25 Transition energy 5 : 0.5786914333 Residue(Squared modulus): 1 0.0001253 0.0001486 Residue(Squared modulus): 2 0.0001247 0.0001438 Residue(Squared modulus): 3 0.0003538 0.0002293 Residue(Squared modulus): 4 0.0000502 0.0000343 Residue(Squared modulus): 5 0.0003485 0.0002548 Largest residue: 0.000353794051 total cpu time spent up to now is 1.8 secs ============================== Davidson iteration: 4 num of basis: 33 total built basis: 33 33 Transition energy 1 : 0.5243651829 33 Transition energy 2 : 0.5545420594 33 Transition energy 3 : 0.4291305607 33 Transition energy 4 : 0.5721290098 33 Transition energy 5 : 0.5786203411 Residue(Squared modulus): 1 0.0000327 0.0000360 Residue(Squared modulus): 2 0.0000162 0.0000163 Residue(Squared modulus): 3 0.0000789 0.0000661 Residue(Squared modulus): 4 0.0000331 0.0000347 Residue(Squared modulus): 5 0.0000848 0.0000702 Largest residue: 0.000084756227 ================================================================ Davidson diagonalization has finished in 4 steps. the number of current basis is 33 the number of total basis built is 33 Now print out information of eigenstates K-S Oscillator strengths occ con R-x R-y R-z 1 1 -0.92822452E-06 -0.18082640E-02 -0.17060797E-05 1 2 -0.12732438E-05 -0.35470901E-02 -0.24738299E-05 1 3 0.98849401E-02 0.54884382E-05 0.86320180E-06 1 4 -0.24868281E-05 -0.68385767E-03 0.24839975E-05 1 5 0.80034407E-06 0.34370667E-05 -0.17401486E-01 2 1 -0.59693452E+00 0.14894577E-05 0.51605788E-05 2 2 -0.29903055E+00 -0.83003968E-05 0.83799685E-05 2 3 -0.25136467E-04 0.20127279E+00 0.25608771E-04 2 4 -0.14985725E+00 -0.41715475E-04 0.18633991E-04 2 5 -0.12330426E-03 0.18069717E-04 -0.16003331E-04 3 1 -0.25082158E-05 0.60185989E+00 -0.30643599E-05 3 2 0.12425054E-04 0.27269193E+00 -0.24498956E-05 3 3 -0.26720464E+00 -0.47512987E-04 0.36588714E-05 3 4 0.44879823E-04 -0.59443204E-01 0.13281982E-04 3 5 -0.15191072E-04 -0.42577922E-04 -0.76709781E-01 4 1 0.98979698E-05 -0.33747104E-05 -0.46719676E+00 4 2 0.43045896E-05 0.26152228E-06 -0.12101659E+00 4 3 0.20854767E-04 -0.77718985E-05 0.29342700E-04 4 4 0.24522483E-04 -0.10630309E-04 -0.10138969E+00 4 5 -0.30625733E-04 0.70735852E-01 0.76784115E-04 ! The 1 -th eigen state. The transition energy is: 0.52436518 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00013; Y -0.00013 In the occ-virt project subspace the total Fxy is: X 0.99870; Y -0.00005 total 0.99866 / 1.00000 The Chi_i_i is Total 1 2 3 0.39381827E-02 0.24704984E-11 0.20762997E-11 0.39381827E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 2 0.99725 -0.00110 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.42541787E-06 -0.12697209E-05 1 2 0.34410728E-06 -0.27708812E-06 1 3 -0.16964079E-06 -0.16163267E-06 1 4 -0.29572572E-06 -0.17094005E-06 1 5 0.14905432E-02 0.97350022E-03 2 1 -0.42218515E-06 -0.63964425E-07 2 2 0.18550782E-05 0.61999093E-06 2 3 -0.15235465E-05 -0.25540406E-05 2 4 -0.11258885E-05 -0.70281429E-06 2 5 -0.97916572E-06 0.11742369E-05 3 1 -0.30346434E-06 -0.20679810E-07 3 2 -0.40596198E-05 -0.62765874E-06 3 3 -0.24059394E-06 -0.34403119E-07 3 4 -0.12276713E-06 -0.24643906E-07 3 5 0.72465937E-03 0.13540021E-03 4 1 0.61054356E-01 -0.65486412E-02 4 2 0.99725091E+00 -0.11041115E-02 4 3 0.15389143E-05 0.17368422E-06 4 4 -0.21553394E-01 -0.99917838E-03 4 5 0.92277439E-05 0.67967035E-06 ************** ! The 2 -th eigen state. The transition energy is: 0.55454206 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00007; Y -0.00007 In the occ-virt project subspace the total Fxy is: X 0.99884; Y -0.00000 total 0.99883 / 1.00000 The Chi_i_i is Total 1 2 3 0.14148009E-09 0.24221204E-11 0.12031398E-11 0.13785483E-09 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 3 -0.99942 -0.00215 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.10046660E-06 -0.35268694E-06 1 2 -0.91213722E-07 -0.23044518E-06 1 3 0.28103623E-06 0.17688700E-07 1 4 0.82082748E-07 -0.25340217E-06 1 5 0.62653417E-06 0.51232524E-05 2 1 -0.80799400E-06 -0.19937821E-06 2 2 0.41584576E-06 -0.46744122E-07 2 3 -0.69801058E-06 -0.87612463E-06 2 4 0.66078550E-06 0.20885758E-06 2 5 -0.14158969E-02 -0.43174201E-03 3 1 0.57341625E-06 -0.21280093E-08 3 2 -0.49973961E-06 0.57719990E-07 3 3 0.27105046E-05 0.50448975E-06 3 4 0.98876996E-06 0.22041436E-06 3 5 0.27676360E-05 0.53504213E-06 4 1 0.93619692E-05 0.42495161E-07 4 2 -0.15397417E-06 -0.27499945E-07 4 3 -0.99941824E+00 -0.21470998E-02 4 4 -0.48927900E-05 -0.72209382E-06 4 5 -0.51375436E-05 0.50524009E-07 ************** ! The 3 -th eigen state. The transition energy is: 0.42913056 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00038; Y -0.00038 In the occ-virt project subspace the total Fxy is: X 0.99858; Y -0.00010 total 0.99849 / 1.00000 The Chi_i_i is Total 1 2 3 0.41729757E-01 0.16420023E-10 0.11266175E-10 0.41729757E-01 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 1 -0.99733 0.00745 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.12226899E-05 0.17217138E-05 1 2 0.69836691E-06 0.93958661E-06 1 3 0.43716914E-06 0.52218191E-06 1 4 0.61656594E-06 0.10831827E-05 1 5 -0.20139396E-02 -0.14091231E-02 2 1 -0.32496812E-07 -0.10396812E-06 2 2 0.40116009E-06 0.77065590E-07 2 3 -0.92803231E-06 0.59022718E-05 2 4 0.85536920E-06 0.10474933E-05 2 5 -0.71230967E-06 -0.32691156E-05 3 1 -0.32624893E-06 -0.46789764E-07 3 2 -0.78836099E-06 -0.18905144E-06 3 3 0.17919973E-05 0.49384378E-06 3 4 0.27077607E-06 0.68421242E-07 3 5 -0.98796248E-03 -0.27809311E-03 4 1 -0.99733467E+00 0.74519986E-02 4 2 0.62224210E-01 0.61442769E-02 4 3 -0.11376800E-04 -0.36593751E-06 4 4 0.54695794E-02 0.79084280E-03 4 5 0.13874372E-04 0.29431815E-05 ************** ! The 4 -th eigen state. The transition energy is: 0.57212901 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00005; Y -0.00005 In the occ-virt project subspace the total Fxy is: X 0.99897; Y -0.00001 total 0.99896 / 1.00000 The Chi_i_i is Total 1 2 3 0.25683393E-02 0.41533031E-13 0.97230394E-11 0.25683393E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 4 4 0.99923 0.00280 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.28298779E-05 -0.10712454E-05 1 2 -0.13308108E-05 -0.38376573E-06 1 3 0.33270552E-06 0.88895832E-07 1 4 -0.64265513E-06 -0.29040036E-07 1 5 0.75916888E-03 0.40031168E-03 2 1 0.56656068E-06 0.26364956E-06 2 2 -0.23973230E-06 0.21157492E-06 2 3 0.81275202E-05 0.25989028E-05 2 4 0.21176855E-05 0.64982909E-06 2 5 0.14766411E-05 0.60187127E-06 3 1 0.47680419E-04 0.16348716E-05 3 2 0.78898674E-05 0.88178059E-06 3 3 0.15870784E-06 0.26841497E-07 3 4 -0.11564641E-04 -0.16669763E-05 3 5 -0.52136783E-02 -0.75318721E-03 4 1 0.62677550E-02 -0.93587529E-03 4 2 0.21257872E-01 -0.94916751E-03 4 3 -0.30689594E-06 0.98400963E-06 4 4 0.99922558E+00 0.28031297E-02 4 5 -0.14958772E-03 0.72828169E-06 ************** ! The 5 -th eigen state. The transition energy is: 0.57862034 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00045; Y -0.00045 In the occ-virt project subspace the total Fxy is: X 0.99279; Y -0.00006 total 0.99273 / 1.00000 The Chi_i_i is Total 1 2 3 0.18238913E-03 0.80879620E-13 0.18231667E-03 0.72456723E-07 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 3 1 0.11090 0.00312 4 5 -0.98966 0.00224 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.62766792E-02 -0.31272097E-02 1 2 -0.32305694E-02 -0.16144742E-02 1 3 0.70854593E-07 0.16710369E-07 1 4 -0.84832568E-03 -0.53931573E-03 1 5 -0.28512751E-05 0.37884571E-05 2 1 -0.11875538E-07 0.19754659E-07 2 2 -0.12581375E-06 -0.13052912E-06 2 3 0.17427469E-01 0.47931455E-02 2 4 -0.22557273E-05 -0.66513977E-06 2 5 -0.35542671E-06 0.14369337E-07 3 1 0.11089718E+00 0.31213980E-02 3 2 0.19729253E-01 0.20469043E-02 3 3 0.25407723E-05 0.16547703E-06 3 4 -0.18014946E-01 -0.24948034E-02 3 5 0.14032760E-05 -0.31262520E-08 4 1 -0.25475536E-04 0.49910211E-05 4 2 0.53691755E-04 -0.30616148E-05 4 3 0.64297393E-05 0.17654479E-06 4 4 -0.20949856E-03 -0.32200131E-06 4 5 -0.98965858E+00 0.22449449E-02 ************** Now generate the eigenvalues list... Now generate the spectrum plot file... Finished linear response calculation... lr_dav_main : 2.64s CPU 3.28s WALL ( 1 calls) read_wf : 0.01s CPU 0.01s WALL ( 1 calls) lr_solve_e : 0.32s CPU 0.33s WALL ( 1 calls) calc_residue : 0.03s CPU 0.03s WALL ( 4 calls) expan_basis : 0.16s CPU 0.17s WALL ( 3 calls) one_step : 0.99s CPU 1.05s WALL ( 4 calls) matrix : 0.00s CPU 0.04s WALL ( 4 calls) lr_apply : 0.90s CPU 0.92s WALL ( 66 calls) lr_apply_int : 0.69s CPU 0.70s WALL ( 33 calls) lr_apply_no : 0.22s CPU 0.22s WALL ( 33 calls) mGS_orth : 0.14s CPU 0.15s WALL ( 9 calls) mGS_orth_pp : 0.01s CPU 0.01s WALL ( 9 calls) lr_apply : 0.90s CPU 0.92s WALL ( 66 calls) h_psi : 0.43s CPU 0.44s WALL ( 66 calls) lr_calc_dens : 0.16s CPU 0.16s WALL ( 43 calls) lr_ortho : 0.01s CPU 0.01s WALL ( 119 calls) interaction : 0.12s CPU 0.12s WALL ( 33 calls) lr_dot : 0.09s CPU 0.10s WALL ( 4399 calls) lr_calc_dens : 0.16s CPU 0.16s WALL ( 43 calls) US routines lr_sm1_psi : 0.00s CPU 0.00s WALL ( 66 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 180 calls) fft : 0.20s CPU 0.20s WALL ( 69 calls) fftw : 0.92s CPU 0.92s WALL ( 610 calls) interpolate : 0.00s CPU 0.00s WALL ( 33 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 0.26s CPU 0.27s WALL ( 679 calls) EXX routines turboTDDFT : 2.64s CPU 3.28s WALL This run was terminated on: 11:21:11 18Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=