mirror of https://gitlab.com/QEF/q-e.git
501 lines
21 KiB
Plaintext
501 lines
21 KiB
Plaintext
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Program turboTDDFT v.6.3 starts on 6Sep2018 at 12:17:11
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Reading data from directory:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/H2O.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 396 396 98 16878 16878 2106
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Max 400 400 100 16882 16882 2112
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Sum 3181 3181 793 135043 135043 16879
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Allocating 16 extra bands for projection
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=-----------------------------------------------------------------=
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Please cite the TDDFPT project as:
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X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni,
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Comput. Phys. Commun. 185, 2080 (2014)
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in publications and presentations arising from this work.
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=-----------------------------------------------------------------=
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Virt read
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Gamma point algorithm
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Num of eigen values= 5
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Allocating parameters for davidson ...
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Estimating the RAM requirements:
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For the basis sets: 61.88 M
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For the eigenvectors: 10.31 M
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Num_eign = 5 Num_basis_max = 40
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Reference = 0.50 Ry
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Do make sure that you have enough RAM.
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poor_of_ram2 is set to .false.. This means that you would like to increase the speed
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by storing the D_basis and C_basis vectors which will cause three time of the memory cost.
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Switch it to .true. if you need to save memory.
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Finished allocating parameters.
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Initiating variables for davidson ...
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Lowest energy electron-hole pairs are used as initial vectors ...
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Calculating the electron-hole pairs for initiating trial vectors ...
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1 4 2 0.523184235302
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2 4 3 0.556906767464
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3 4 4 0.575327464243
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4 4 5 0.575976077464
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5 4 1 0.422739394909
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6 3 1 0.612077018561
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7 3 2 0.712521858954
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8 3 3 0.746244391116
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9 3 4 0.764665087895
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10 3 5 0.765313701116
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11 2 1 0.850361077959
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12 2 2 0.950805918351
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13 2 3 0.984528450514
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14 2 4 1.002949147292
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15 2 5 1.003597760514
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16 1 1 1.948205218790
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17 1 2 2.048650059183
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18 1 3 2.082372591345
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19 1 4 2.100793288124
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20 1 5 2.101441901345
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Finished calculating the cv couples.
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Finished initiating.
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Precondition is used in the algorithm,
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total cpu time spent up to now is 0.2 secs
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==============================
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Davidson iteration: 1
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num of basis: 10 total built basis: 10
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10 Transition energy 1 : 0.5252873052
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10 Transition energy 2 : 0.5551454863
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10 Transition energy 3 : 0.4313946608
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10 Transition energy 4 : 0.5724361009
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10 Transition energy 5 : 0.5856775129
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Residue(Squared modulus): 1 0.0095391 0.0000000
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Residue(Squared modulus): 2 0.0047701 0.0000001
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Residue(Squared modulus): 3 0.0212963 0.0000000
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Residue(Squared modulus): 4 0.0027256 0.0000001
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Residue(Squared modulus): 5 0.0415567 0.0000001
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Largest residue: 0.041556681068
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total cpu time spent up to now is 0.3 secs
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==============================
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Davidson iteration: 2
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num of basis: 15 total built basis: 15
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15 Transition energy 1 : 0.5245226967
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15 Transition energy 2 : 0.5546377703
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15 Transition energy 3 : 0.4296885448
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15 Transition energy 4 : 0.5721409524
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15 Transition energy 5 : 0.5791321533
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Residue(Squared modulus): 1 0.0013144 0.0006935
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Residue(Squared modulus): 2 0.0003039 0.0004345
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Residue(Squared modulus): 3 0.0046672 0.0007249
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Residue(Squared modulus): 4 0.0001891 0.0001847
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Residue(Squared modulus): 5 0.0018494 0.0011805
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Largest residue: 0.004667218205
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total cpu time spent up to now is 0.3 secs
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==============================
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Davidson iteration: 3
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num of basis: 25 total built basis: 25
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25 Transition energy 1 : 0.5243650947
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25 Transition energy 2 : 0.5545395403
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25 Transition energy 3 : 0.4291617042
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25 Transition energy 4 : 0.5721096293
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25 Transition energy 5 : 0.5786688083
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Residue(Squared modulus): 1 0.0001267 0.0001518
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Residue(Squared modulus): 2 0.0001235 0.0001432
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Residue(Squared modulus): 3 0.0003612 0.0002347
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Residue(Squared modulus): 4 0.0000504 0.0000334
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Residue(Squared modulus): 5 0.0003491 0.0002556
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Largest residue: 0.000361155524
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total cpu time spent up to now is 0.4 secs
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==============================
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Davidson iteration: 4
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num of basis: 33 total built basis: 33
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33 Transition energy 1 : 0.5243428115
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33 Transition energy 2 : 0.5545170316
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33 Transition energy 3 : 0.4291051338
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33 Transition energy 4 : 0.5721056591
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33 Transition energy 5 : 0.5785975636
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Residue(Squared modulus): 1 0.0000334 0.0000365
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Residue(Squared modulus): 2 0.0000162 0.0000162
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Residue(Squared modulus): 3 0.0000812 0.0000679
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Residue(Squared modulus): 4 0.0000326 0.0000339
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Residue(Squared modulus): 5 0.0000851 0.0000706
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Largest residue: 0.000085132180
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================================================================
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Davidson diagonalization has finished in 4 steps.
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the number of current basis is 33
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the number of total basis built is 33
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Now print out information of eigenstates
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K-S Oscillator strengths
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occ con R-x R-y R-z
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1 1 0.11797483E-05 0.18189448E-02 0.30063090E-05
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1 2 -0.10809858E-05 -0.35522298E-02 -0.18275365E-05
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1 3 -0.98899583E-02 -0.13564730E-05 -0.91645383E-07
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1 4 0.85951689E-06 0.68134311E-03 -0.33595217E-04
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1 5 -0.22271516E-06 -0.29970167E-06 0.17414354E-01
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2 1 -0.59681025E+00 0.11123195E-05 0.24155677E-05
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2 2 0.29905879E+00 0.15262379E-04 0.30716773E-05
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2 3 -0.29976833E-04 0.20121661E+00 -0.13222286E-04
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2 4 -0.14991410E+00 -0.19549108E-05 0.70521084E-05
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2 5 -0.31593976E-03 0.37418788E-05 0.11544955E-04
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3 1 -0.14361474E-05 0.60192138E+00 -0.22520094E-06
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3 2 -0.21306703E-04 -0.27273136E+00 0.38957381E-05
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3 3 -0.26715052E+00 -0.12191556E-04 0.20317776E-05
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3 4 0.33692327E-05 -0.59510856E-01 0.16368732E-03
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3 5 -0.56475248E-05 -0.11837355E-03 -0.76770408E-01
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4 1 -0.31357631E-05 0.61993897E-05 0.46741094E+00
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4 2 -0.33717239E-05 0.26663779E-05 -0.12101026E+00
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4 3 0.24219461E-04 0.27864198E-05 -0.24555789E-04
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4 4 -0.79082903E-05 0.15745587E-03 0.10150501E+00
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4 5 -0.16891181E-04 -0.70809818E-01 0.10562309E-03
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! The 1 -th eigen state. The transition energy is: 0.52434281
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00013; Y -0.00013
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In the occ-virt project subspace the total Fxy is:
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X 0.99870; Y -0.00005 total 0.99866 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.39389223E-02 0.21234087E-12 0.86302172E-14 0.39389223E-02
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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4 2 0.99725 -0.00110
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 0.32811077E-06 0.11806789E-05
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1 2 0.36916920E-06 -0.15349221E-06
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1 3 -0.62795023E-07 -0.40447284E-07
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1 4 0.29154830E-05 0.10829125E-05
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1 5 -0.14937471E-02 -0.98128667E-03
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2 1 -0.65487570E-06 -0.10278111E-06
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2 2 -0.17691260E-05 -0.49562845E-06
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2 3 -0.15081152E-05 0.25585531E-05
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2 4 -0.51443480E-06 -0.17447881E-07
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2 5 -0.10857813E-05 -0.11541597E-05
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3 1 -0.43754173E-06 -0.33442306E-07
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3 2 0.39856151E-05 0.60491533E-06
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3 3 0.74936726E-06 0.13738013E-06
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3 4 -0.15422681E-05 -0.29055465E-06
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3 5 0.72410639E-03 0.13527781E-03
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4 1 -0.61054934E-01 0.65490582E-02
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4 2 0.99725035E+00 -0.11044610E-02
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4 3 -0.48174274E-05 -0.42849771E-07
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4 4 0.21565107E-01 0.99975183E-03
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4 5 0.17397318E-04 0.76440609E-06
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**************
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! The 2 -th eigen state. The transition energy is: 0.55451703
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00007; Y -0.00007
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In the occ-virt project subspace the total Fxy is:
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X 0.99885; Y -0.00000 total 0.99884 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.90872773E-10 0.78728988E-12 0.15658369E-17 0.90085482E-10
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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4 3 -0.99942 -0.00215
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 0.19622782E-06 0.34640137E-07
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1 2 -0.10635522E-07 0.20342558E-07
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1 3 -0.92406730E-08 0.13062026E-07
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1 4 0.18649662E-07 0.29020656E-07
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1 5 -0.54094870E-06 -0.33568990E-05
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2 1 0.65180467E-06 0.74836440E-07
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2 2 0.52941722E-06 0.85537939E-07
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2 3 0.71115844E-06 0.25343206E-08
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2 4 -0.21007796E-05 -0.73631131E-06
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2 5 0.14137749E-02 0.43064567E-03
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3 1 0.42598359E-06 0.16526189E-08
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3 2 -0.16003749E-05 -0.22071944E-06
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3 3 -0.14149971E-05 -0.22592773E-06
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3 4 -0.53467410E-06 -0.12272975E-06
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3 5 -0.15825243E-05 -0.26917328E-06
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4 1 0.96068026E-06 -0.49853299E-07
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4 2 -0.36916545E-05 0.16331621E-06
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4 3 -0.99942260E+00 -0.21487211E-02
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4 4 -0.24782148E-04 -0.40268033E-06
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4 5 -0.20377967E-06 0.14706404E-07
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**************
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! The 3 -th eigen state. The transition energy is: 0.42910513
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00038; Y -0.00038
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In the occ-virt project subspace the total Fxy is:
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X 0.99859; Y -0.00010 total 0.99850 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.41743381E-01 0.37163857E-12 0.20931799E-12 0.41743381E-01
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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4 1 0.99734 -0.00745
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 -0.10964591E-05 -0.12609600E-05
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1 2 0.64853621E-06 0.54100068E-06
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1 3 -0.37663523E-07 0.33801957E-09
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1 4 -0.41421004E-05 -0.21745149E-05
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1 5 0.20180685E-02 0.14292446E-02
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2 1 -0.10170785E-06 -0.14157510E-06
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2 2 -0.44327256E-06 -0.27751929E-06
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2 3 -0.13000263E-05 -0.31466414E-05
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2 4 -0.16156927E-06 -0.34860671E-06
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2 5 0.10300076E-06 0.18966504E-05
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3 1 -0.37809556E-06 -0.63518024E-07
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3 2 0.10051484E-05 0.25343504E-06
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3 3 0.28077760E-06 0.74158341E-07
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3 4 0.22587680E-05 0.64781486E-06
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3 5 -0.98774312E-03 -0.27803171E-03
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4 1 0.99733935E+00 -0.74529244E-02
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4 2 0.62223384E-01 0.61456843E-02
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4 3 0.20295946E-06 -0.24747327E-07
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4 4 -0.54346881E-02 -0.79122608E-03
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4 5 -0.27378442E-04 -0.38307879E-05
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**************
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! The 4 -th eigen state. The transition energy is: 0.57210566
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00005; Y -0.00005
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In the occ-virt project subspace the total Fxy is:
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X 0.99898; Y -0.00001 total 0.99897 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.25697680E-02 0.35544804E-11 0.38555622E-10 0.25697679E-02
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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4 4 0.99923 0.00280
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 -0.26933810E-05 -0.10480659E-05
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1 2 0.12552758E-05 0.44367017E-06
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1 3 -0.12063556E-06 -0.62477877E-07
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1 4 -0.19592303E-05 -0.12942303E-05
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1 5 0.76169651E-03 0.38773327E-03
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2 1 -0.49506956E-06 -0.93717024E-07
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2 2 -0.58201249E-06 -0.23553004E-07
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2 3 -0.77628781E-05 -0.10573761E-05
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2 4 -0.75131871E-06 -0.15038334E-06
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2 5 -0.99144373E-06 -0.83079648E-06
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3 1 -0.46761838E-04 -0.15785133E-05
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3 2 0.73764149E-05 0.79870054E-06
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3 3 0.64678541E-07 0.24490246E-07
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3 4 0.21835372E-05 0.30000369E-06
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3 5 0.52152906E-02 0.75336144E-03
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4 1 0.62338756E-02 -0.93590580E-03
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4 2 -0.21267004E-01 0.94971788E-03
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4 3 -0.24738975E-04 0.38326010E-06
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4 4 0.99922826E+00 0.28037512E-02
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4 5 0.15613257E-02 0.52039830E-05
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**************
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! The 5 -th eigen state. The transition energy is: 0.57859756
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00045; Y -0.00045
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In the occ-virt project subspace the total Fxy is:
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X 0.99276; Y -0.00006 total 0.99270 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.18298479E-03 0.51808513E-12 0.18292074E-03 0.64046567E-07
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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3 1 0.11096 0.00312
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4 5 0.98964 -0.00225
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 0.62770443E-02 0.31249539E-02
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1 2 -0.32312269E-02 -0.16135173E-02
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1 3 0.16714606E-06 0.13571574E-06
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1 4 0.84866386E-03 0.53999570E-03
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1 5 0.51960363E-05 0.37269210E-05
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2 1 -0.72953703E-06 -0.13758588E-06
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2 2 0.18509154E-06 0.96376048E-07
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2 3 0.17428495E-01 0.47930828E-02
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2 4 -0.19218244E-05 -0.51686314E-06
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2 5 -0.26961564E-06 -0.28602917E-06
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3 1 0.11096470E+00 0.31202397E-02
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3 2 -0.19726616E-01 -0.20461398E-02
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3 3 0.27068989E-05 0.32901164E-06
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3 4 -0.18026313E-01 -0.24968295E-02
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3 5 -0.29263619E-04 -0.40719460E-05
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4 1 0.29775969E-04 -0.46111324E-05
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4 2 0.60409775E-04 -0.30047209E-05
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4 3 -0.54290533E-06 -0.83700455E-07
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4 4 -0.14888348E-02 0.41544965E-05
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4 5 0.98963568E+00 -0.22472895E-02
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|
|
**************
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|
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|
Now generate the eigenvalues list...
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Now generate the spectrum plot file...
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|
Finished linear response calculation...
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|
lr_dav_main : 0.84s CPU 1.10s WALL ( 1 calls)
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|
read_wf : 0.01s CPU 0.01s WALL ( 1 calls)
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|
lr_solve_e : 0.08s CPU 0.08s WALL ( 1 calls)
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|
calc_residue : 0.01s CPU 0.01s WALL ( 4 calls)
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|
expan_basis : 0.05s CPU 0.05s WALL ( 3 calls)
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|
matrix : 0.00s CPU 0.00s WALL ( 4 calls)
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|
mGS_orth : 0.05s CPU 0.05s WALL ( 9 calls)
|
|
mGS_orth_pp : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
one_step : 0.26s CPU 0.26s WALL ( 4 calls)
|
|
|
|
lr_apply : 0.23s CPU 0.23s WALL ( 66 calls)
|
|
lr_apply_int : 0.18s CPU 0.18s WALL ( 33 calls)
|
|
lr_apply_no : 0.05s CPU 0.05s WALL ( 33 calls)
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|
|
|
h_psi : 0.15s CPU 0.16s WALL ( 120 calls)
|
|
lr_calc_dens : 0.04s CPU 0.04s WALL ( 43 calls)
|
|
lr_dvpsi_e : 0.07s CPU 0.07s WALL ( 3 calls)
|
|
lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dv_of_drho : 0.06s CPU 0.06s WALL ( 33 calls)
|
|
interaction : 0.03s CPU 0.03s WALL ( 33 calls)
|
|
lr_dot : 0.03s CPU 0.03s WALL ( 4399 calls)
|
|
ortho : 0.00s CPU 0.00s WALL ( 72 calls)
|
|
lr_ortho : 0.00s CPU 0.00s WALL ( 53 calls)
|
|
|
|
|
|
US routines
|
|
lr_dot_us : 0.06s CPU 0.06s WALL ( 4399 calls)
|
|
lr_sm1_psi : 0.00s CPU 0.00s WALL ( 66 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
fft : 0.05s CPU 0.05s WALL ( 70 calls)
|
|
fftw : 0.18s CPU 0.18s WALL ( 610 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
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|
|
|
Parallel routines
|
|
|
|
|
|
turboTDDFT : 0.84s CPU 1.10s WALL
|
|
|
|
|
|
This run was terminated on: 12:17:12 6Sep2018
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|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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