mirror of https://gitlab.com/QEF/q-e.git
1143 lines
55 KiB
Plaintext
1143 lines
55 KiB
Plaintext
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Program turboTDDFT v.6.3 starts on 6Sep2018 at 11:40:15
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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/C6H6.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-rrkjus.UPF: wavefunction(s) 1S renormalized
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file C.pz-rrkjus.UPF: wavefunction(s) 2S 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 2545 1014 252 226917 57394 7160
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Max 2548 1016 254 226922 57400 7170
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Sum 20369 8121 2029 1815357 459173 57327
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negative rho (up, down): 9.030E-04 0.000E+00
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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 15 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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Ultrasoft (Vanderbilt) Pseudopotentials
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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: 3150.88 M
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For the eigenvectors: 131.29 M
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Num_eign = 5 Num_basis_max = 120
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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_ram is set to .false.. This means that you would like to increase the speed of
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your calculation with USPP by paying double memory.
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Switch it to .true. if you need to save memory.
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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 13 1 0.502211465235
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2 12 1 0.502227286226
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3 13 2 0.502314984693
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4 12 2 0.502330805685
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5 14 7 0.494985930156
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6 15 7 0.494876311165
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7 15 8 0.506278747264
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8 14 8 0.506388366255
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9 15 9 0.507160951613
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10 14 9 0.507270570604
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11 14 6 0.484044971466
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12 15 6 0.483935352475
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13 15 10 0.518831243357
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14 14 10 0.518940862348
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15 14 5 0.478373884325
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16 14 4 0.478371264920
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17 15 5 0.478264265334
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18 15 4 0.478261645929
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19 15 11 0.523871555895
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20 14 11 0.523981174886
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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 5.2 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 : 0.5037844812
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10 Transition energy 2 : 0.4949562316
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10 Transition energy 3 : 0.4947498630
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10 Transition energy 4 : 0.5069917211
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10 Transition energy 5 : 0.5070912878
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Residue(Squared modulus): 1 0.0010057 0.0000000
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Residue(Squared modulus): 2 0.0007810 0.0000003
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Residue(Squared modulus): 3 0.0002946 0.0000003
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Residue(Squared modulus): 4 0.0122273 0.0000007
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Residue(Squared modulus): 5 0.0122294 0.0000007
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Largest residue: 0.012229357835
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total cpu time spent up to now is 13.2 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 : 0.5037103827
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15 Transition energy 2 : 0.4948464890
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15 Transition energy 3 : 0.4946939441
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15 Transition energy 4 : 0.5055106687
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15 Transition energy 5 : 0.5056087087
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Residue(Squared modulus): 1 0.0000396 0.0000295
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Residue(Squared modulus): 2 0.0001581 0.0001234
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Residue(Squared modulus): 3 0.0000675 0.0000719
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Residue(Squared modulus): 4 0.0011085 0.0002343
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Residue(Squared modulus): 5 0.0011057 0.0002330
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Largest residue: 0.001108516118
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total cpu time spent up to now is 17.9 secs
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==============================
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Davidson iteration: 3
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num of basis: 21 total built basis: 21
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21 Transition energy 1 : 0.5037103638
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21 Transition energy 2 : 0.4948441411
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21 Transition energy 3 : 0.5051912495
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21 Transition energy 4 : 0.5052922083
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21 Transition energy 5 : 0.4946937882
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Residue(Squared modulus): 1 0.0000395 0.0000295
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Residue(Squared modulus): 2 0.0000988 0.0001180
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Residue(Squared modulus): 3 0.0004065 0.0003515
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Residue(Squared modulus): 4 0.0004020 0.0003464
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Residue(Squared modulus): 5 0.0000674 0.0000719
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Largest residue: 0.000406504739
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total cpu time spent up to now is 23.2 secs
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==============================
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Davidson iteration: 4
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num of basis: 26 total built basis: 26
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26 Transition energy 1 : 0.5037102323
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26 Transition energy 2 : 0.4948658626
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26 Transition energy 3 : 0.5052315955
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26 Transition energy 4 : 0.4947183051
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26 Transition energy 5 : 0.5053611670
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Residue(Squared modulus): 1 0.0000394 0.0000289
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Residue(Squared modulus): 2 0.0001869 0.0000403
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Residue(Squared modulus): 3 0.0004581 0.0002176
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Residue(Squared modulus): 4 0.0001582 0.0000857
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Residue(Squared modulus): 5 0.0005598 0.0002902
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Largest residue: 0.000559768236
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total cpu time spent up to now is 27.9 secs
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==============================
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Davidson iteration: 5
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num of basis: 32 total built basis: 32
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32 Transition energy 1 : 0.4962986595
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32 Transition energy 2 : 0.5037059581
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32 Transition energy 3 : 0.5046243255
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32 Transition energy 4 : 0.5049401642
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32 Transition energy 5 : 0.5050543113
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Residue(Squared modulus): 1 0.0028867 0.0025273
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Residue(Squared modulus): 2 0.0000465 0.0000314
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Residue(Squared modulus): 3 0.0043813 0.0042420
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Residue(Squared modulus): 4 0.0008340 0.0006949
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Residue(Squared modulus): 5 0.0012316 0.0007960
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Largest residue: 0.004381278777
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total cpu time spent up to now is 33.8 secs
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==============================
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Davidson iteration: 6
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num of basis: 40 total built basis: 40
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40 Transition energy 1 : 0.4984823994
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40 Transition energy 2 : 0.5037066137
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40 Transition energy 3 : 0.5040046607
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40 Transition energy 4 : 0.5042774699
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40 Transition energy 5 : 0.4948274357
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Residue(Squared modulus): 1 0.0057497 0.0063352
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Residue(Squared modulus): 2 0.0000384 0.0000122
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Residue(Squared modulus): 3 0.0020374 0.0031076
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Residue(Squared modulus): 4 0.0019549 0.0020697
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Residue(Squared modulus): 5 0.0000468 0.0000534
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Largest residue: 0.006335189953
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total cpu time spent up to now is 41.0 secs
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==============================
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Davidson iteration: 7
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num of basis: 46 total built basis: 46
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46 Transition energy 1 : 0.5018557671
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46 Transition energy 2 : 0.5037064210
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46 Transition energy 3 : 0.5041694885
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46 Transition energy 4 : 0.4948268088
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46 Transition energy 5 : 0.4947026663
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Residue(Squared modulus): 1 0.0066544 0.0063765
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Residue(Squared modulus): 2 0.0000381 0.0000117
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Residue(Squared modulus): 3 0.0056737 0.0060689
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Residue(Squared modulus): 4 0.0000455 0.0000524
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Residue(Squared modulus): 5 0.0000671 0.0000356
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Largest residue: 0.006654419223
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total cpu time spent up to now is 46.4 secs
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==============================
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Davidson iteration: 8
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num of basis: 50 total built basis: 50
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50 Transition energy 1 : 0.4999005148
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50 Transition energy 2 : 0.4984965986
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50 Transition energy 3 : 0.5037064178
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50 Transition energy 4 : 0.4948266250
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50 Transition energy 5 : 0.4947002543
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Residue(Squared modulus): 1 0.0072140 0.0087560
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Residue(Squared modulus): 2 0.0090897 0.0073145
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Residue(Squared modulus): 3 0.0000381 0.0000117
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Residue(Squared modulus): 4 0.0000451 0.0000522
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Residue(Squared modulus): 5 0.0000308 0.0000206
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Largest residue: 0.009089688118
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total cpu time spent up to now is 50.3 secs
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==============================
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Davidson iteration: 9
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num of basis: 54 total built basis: 54
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54 Transition energy 1 : 0.4971523708
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54 Transition energy 2 : 0.4963467048
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54 Transition energy 3 : 0.5037064167
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54 Transition energy 4 : 0.4948265196
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54 Transition energy 5 : 0.4947000959
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Residue(Squared modulus): 1 0.0071003 0.0068532
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Residue(Squared modulus): 2 0.0070290 0.0055479
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Residue(Squared modulus): 3 0.0000381 0.0000117
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Residue(Squared modulus): 4 0.0000451 0.0000520
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Residue(Squared modulus): 5 0.0000307 0.0000202
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Largest residue: 0.007100349019
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total cpu time spent up to now is 54.5 secs
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==============================
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Davidson iteration: 10
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num of basis: 58 total built basis: 58
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58 Transition energy 1 : 0.5037064134
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58 Transition energy 2 : 0.4955604275
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58 Transition energy 3 : 0.4951250286
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58 Transition energy 4 : 0.4948263802
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58 Transition energy 5 : 0.4946999672
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Residue(Squared modulus): 1 0.0000381 0.0000116
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Residue(Squared modulus): 2 0.0052323 0.0047532
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Residue(Squared modulus): 3 0.0046849 0.0040602
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Residue(Squared modulus): 4 0.0000451 0.0000521
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Residue(Squared modulus): 5 0.0000305 0.0000204
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Largest residue: 0.005232260773
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total cpu time spent up to now is 59.0 secs
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==============================
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Davidson iteration: 11
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num of basis: 62 total built basis: 62
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62 Transition energy 1 : 0.5037064117
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62 Transition energy 2 : 0.4948263341
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62 Transition energy 3 : 0.4947412283
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62 Transition energy 4 : 0.4946963648
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62 Transition energy 5 : 0.4945039402
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Residue(Squared modulus): 1 0.0000381 0.0000116
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Residue(Squared modulus): 2 0.0000456 0.0000531
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Residue(Squared modulus): 3 0.0035719 0.0031336
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Residue(Squared modulus): 4 0.0002846 0.0003251
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Residue(Squared modulus): 5 0.0034232 0.0028376
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Largest residue: 0.003571928558
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total cpu time spent up to now is 63.5 secs
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==============================
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Davidson iteration: 12
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num of basis: 68 total built basis: 68
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68 Transition energy 1 : 0.5037064108
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68 Transition energy 2 : 0.4948260360
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68 Transition energy 3 : 0.4946924326
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68 Transition energy 4 : 0.4942135925
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68 Transition energy 5 : 0.4940360566
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Residue(Squared modulus): 1 0.0000381 0.0000116
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Residue(Squared modulus): 2 0.0000445 0.0000512
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Residue(Squared modulus): 3 0.0000137 0.0000117
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Residue(Squared modulus): 4 0.0026298 0.0021457
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Residue(Squared modulus): 5 0.0021699 0.0017458
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Largest residue: 0.002629811624
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total cpu time spent up to now is 69.1 secs
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==============================
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Davidson iteration: 13
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num of basis: 72 total built basis: 72
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72 Transition energy 1 : 0.5037064073
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72 Transition energy 2 : 0.4948254394
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72 Transition energy 3 : 0.4946921033
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72 Transition energy 4 : 0.4938996859
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72 Transition energy 5 : 0.4937666365
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Residue(Squared modulus): 1 0.0000381 0.0000116
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Residue(Squared modulus): 2 0.0000431 0.0000502
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Residue(Squared modulus): 3 0.0000129 0.0000111
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Residue(Squared modulus): 4 0.0017085 0.0013323
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Residue(Squared modulus): 5 0.0013269 0.0009752
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Largest residue: 0.001708541091
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total cpu time spent up to now is 73.4 secs
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==============================
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Davidson iteration: 14
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num of basis: 76 total built basis: 76
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76 Transition energy 1 : 0.5037063992
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76 Transition energy 2 : 0.4948250333
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76 Transition energy 3 : 0.4946916450
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76 Transition energy 4 : 0.4937096306
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76 Transition energy 5 : 0.4936263636
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Residue(Squared modulus): 1 0.0000381 0.0000116
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Residue(Squared modulus): 2 0.0000424 0.0000493
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Residue(Squared modulus): 3 0.0000124 0.0000114
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Residue(Squared modulus): 4 0.0011061 0.0008147
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Residue(Squared modulus): 5 0.0008512 0.0006010
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Largest residue: 0.001106051505
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total cpu time spent up to now is 77.6 secs
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==============================
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Davidson iteration: 15
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num of basis: 80 total built basis: 80
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80 Transition energy 1 : 0.5037063689
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80 Transition energy 2 : 0.4948248763
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80 Transition energy 3 : 0.4946915624
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80 Transition energy 4 : 0.4935836276
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80 Transition energy 5 : 0.4935246485
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Residue(Squared modulus): 1 0.0000381 0.0000117
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Residue(Squared modulus): 2 0.0000422 0.0000491
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Residue(Squared modulus): 3 0.0000126 0.0000111
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Residue(Squared modulus): 4 0.0007145 0.0004971
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Residue(Squared modulus): 5 0.0005917 0.0003578
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Largest residue: 0.000714496817
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total cpu time spent up to now is 82.0 secs
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==============================
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Davidson iteration: 16
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num of basis: 84 total built basis: 84
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84 Transition energy 1 : 0.5037064576
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84 Transition energy 2 : 0.4948249733
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84 Transition energy 3 : 0.4946916211
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84 Transition energy 4 : 0.4935955803
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84 Transition energy 5 : 0.4934930666
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Residue(Squared modulus): 1 0.0000385 0.0000120
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Residue(Squared modulus): 2 0.0000428 0.0000497
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Residue(Squared modulus): 3 0.0000149 0.0000133
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Residue(Squared modulus): 4 0.0012079 0.0010048
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Residue(Squared modulus): 5 0.0004295 0.0002921
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Largest residue: 0.001207936997
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total cpu time spent up to now is 86.3 secs
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==============================
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Davidson iteration: 17
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num of basis: 88 total built basis: 88
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88 Transition energy 1 : 0.5037063878
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88 Transition energy 2 : 0.4948247745
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88 Transition energy 3 : 0.4946913303
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88 Transition energy 4 : 0.4934844510
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88 Transition energy 5 : 0.4934403215
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Residue(Squared modulus): 1 0.0000381 0.0000117
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Residue(Squared modulus): 2 0.0000420 0.0000488
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Residue(Squared modulus): 3 0.0000128 0.0000118
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Residue(Squared modulus): 4 0.0002244 0.0001554
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Residue(Squared modulus): 5 0.0002606 0.0001740
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Largest residue: 0.000260596789
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total cpu time spent up to now is 91.2 secs
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==============================
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Davidson iteration: 18
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num of basis: 92 total built basis: 92
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92 Transition energy 1 : 0.4999966673
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92 Transition energy 2 : 0.5037063690
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92 Transition energy 3 : 0.4948247519
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92 Transition energy 4 : 0.4946904390
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92 Transition energy 5 : 0.4934565306
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Residue(Squared modulus): 1 0.0779331 0.0856722
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Residue(Squared modulus): 2 0.0000381 0.0000117
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Residue(Squared modulus): 3 0.0000421 0.0000487
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Residue(Squared modulus): 4 0.0000258 0.0000242
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Residue(Squared modulus): 5 0.0001282 0.0000885
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Largest residue: 0.085672202495
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total cpu time spent up to now is 95.9 secs
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==============================
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Davidson iteration: 19
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num of basis: 95 total built basis: 95
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95 Transition energy 1 : 0.5037063659
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95 Transition energy 2 : 0.4948247134
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95 Transition energy 3 : 0.4946913927
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95 Transition energy 4 : 0.4934535564
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95 Transition energy 5 : 0.4934411083
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Residue(Squared modulus): 1 0.0000380 0.0000116
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Residue(Squared modulus): 2 0.0000422 0.0000487
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Residue(Squared modulus): 3 0.0000122 0.0000115
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Residue(Squared modulus): 4 0.0001494 0.0001006
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Residue(Squared modulus): 5 0.0001036 0.0000781
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Largest residue: 0.000149388557
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total cpu time spent up to now is 99.7 secs
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==============================
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Davidson iteration: 20
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num of basis: 98 total built basis: 98
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98 Transition energy 1 : 0.5037063642
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98 Transition energy 2 : 0.4948245851
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98 Transition energy 3 : 0.4946912810
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98 Transition energy 4 : 0.4934396656
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98 Transition energy 5 : 0.4934247400
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Residue(Squared modulus): 1 0.0000380 0.0000116
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Residue(Squared modulus): 2 0.0000418 0.0000482
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Residue(Squared modulus): 3 0.0000122 0.0000109
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Residue(Squared modulus): 4 0.0000474 0.0000334
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Residue(Squared modulus): 5 0.0000812 0.0000556
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Largest residue: 0.000081154513
|
|
|
|
================================================================
|
|
|
|
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 0.20220191E-04 0.44569342E-04 0.15577720E-04
|
|
11 2 0.49983109E-04 0.52682446E-05 -0.13875992E-05
|
|
11 3 0.60709212E-05 -0.21756882E-05 0.34713317E+00
|
|
11 4 -0.83131556E-05 0.58630313E-05 0.56711546E-04
|
|
11 5 0.69354129E-05 0.32464067E-05 0.16364695E-03
|
|
11 6 0.55356143E-04 0.97803505E-05 -0.20831604E+00
|
|
11 7 0.62094494E-04 0.85345886E-04 0.10087558E-02
|
|
11 8 0.16767598E-04 -0.62051263E-04 0.10999793E-02
|
|
11 9 -0.12103454E-03 0.60284258E-04 0.32488856E+00
|
|
11 10 -0.81027213E-07 0.10416186E-04 0.66789343E-04
|
|
11 11 0.90027021E-04 -0.48838306E-04 0.19234112E-03
|
|
11 12 -0.10542874E-04 -0.10126086E-03 -0.63749246E-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 -0.95965973E-03
|
|
12 1 0.23071853E-05 -0.70072865E-05 -0.31376501E-01
|
|
12 2 0.35389738E-05 -0.26208386E-06 -0.10705230E+00
|
|
12 3 -0.54330853E-05 -0.90520470E-04 0.18558515E-05
|
|
12 4 -0.11116106E+00 0.19921057E+00 0.80356311E-05
|
|
12 5 0.20583124E+00 0.10725259E+00 0.12455723E-04
|
|
12 6 0.85542982E-04 0.12544333E-03 -0.22306190E-04
|
|
12 7 -0.10295118E-03 0.70816460E-04 -0.27088266E-06
|
|
12 8 -0.40307853E-04 -0.18728320E-04 0.19200985E-04
|
|
12 9 -0.46473953E-04 0.75461019E-04 -0.31655459E-04
|
|
12 10 0.43458795E-04 -0.12484706E-04 -0.50055047E-05
|
|
12 11 -0.47811807E-01 -0.65733252E-01 0.24847359E-04
|
|
12 12 -0.51319152E-01 0.10239697E+00 -0.81182699E-05
|
|
12 13 -0.19483238E-03 -0.83595609E-04 0.15537665E-04
|
|
12 14 -0.37637927E-02 -0.20939942E-02 -0.36791935E-04
|
|
12 15 0.14242773E-02 0.10211959E-03 -0.15456387E-04
|
|
13 1 0.93001007E-06 -0.92629365E-05 -0.10709175E+00
|
|
13 2 -0.47281757E-05 -0.20113059E-07 0.31370410E-01
|
|
13 3 0.32562136E-05 -0.14236165E-03 -0.29326254E-05
|
|
13 4 -0.18958335E+00 -0.10916590E+00 0.21715600E-05
|
|
13 5 -0.11294612E+00 0.18274055E+00 -0.10258658E-04
|
|
13 6 -0.51811205E-04 0.11976592E-03 -0.22593158E-04
|
|
13 7 0.78429077E-05 -0.79732237E-05 -0.11627417E-04
|
|
13 8 -0.54558703E-04 -0.55388055E-05 0.40879106E-04
|
|
13 9 0.68812834E-04 0.14362717E-03 -0.30962031E-04
|
|
13 10 -0.12056144E-03 -0.88555176E-04 -0.27645751E-05
|
|
13 11 0.14755370E-01 -0.20266810E+00 -0.12194931E-04
|
|
13 12 -0.15668220E+00 -0.32213712E-01 0.34507369E-05
|
|
13 13 0.41599065E-04 -0.24446218E-03 0.12640469E-04
|
|
13 14 0.20970220E-02 0.67021834E-03 -0.89241762E-04
|
|
13 15 -0.64132386E-03 -0.20912242E-03 -0.10385917E-03
|
|
14 1 0.13738841E+01 0.17092228E+00 -0.45596623E-05
|
|
14 2 0.17095934E+00 -0.13737456E+01 -0.23135969E-05
|
|
14 3 0.91859423E-05 -0.34048302E-05 -0.23974682E-04
|
|
14 4 0.11089694E-04 -0.46588389E-05 0.28032847E+00
|
|
14 5 -0.33504449E-04 -0.35208941E-05 0.30166889E-01
|
|
14 6 0.17230688E-04 -0.66251399E-05 -0.68175684E-04
|
|
14 7 -0.58877388E-04 0.32123148E-05 0.36669560E-04
|
|
14 8 0.23573202E+00 -0.21827604E-01 -0.38790586E-04
|
|
14 9 -0.62256771E-03 0.61088845E-04 -0.39418954E-04
|
|
14 10 -0.11797190E-04 -0.29898166E-05 0.37617582E-04
|
|
14 11 -0.20448809E-03 0.14381818E-04 0.13986296E-01
|
|
14 12 0.17052413E-03 -0.12266221E-04 0.13989426E+00
|
|
14 13 0.10679612E-03 -0.12146612E-04 0.62782070E-04
|
|
14 14 -0.41664931E-01 0.38550786E-02 0.56986904E-03
|
|
14 15 -0.17888451E-01 0.16569708E-02 0.86835336E-04
|
|
15 1 -0.17095519E+00 0.13739336E+01 -0.73686548E-05
|
|
15 2 0.13738642E+01 0.17090451E+00 0.66863955E-05
|
|
15 3 0.21503632E-05 -0.39033898E-05 0.17434400E-04
|
|
15 4 0.26598562E-05 -0.11187530E-04 0.30042710E-01
|
|
15 5 0.10953311E-04 0.47694633E-04 -0.28011180E+00
|
|
15 6 0.34407152E-05 -0.16077980E-04 0.15186904E-04
|
|
15 7 0.78335869E-05 0.62095853E-04 0.25350211E-03
|
|
15 8 -0.21851329E-01 -0.23575923E+00 -0.63611168E-04
|
|
15 9 0.49558126E-04 0.57311057E-03 0.35398396E-04
|
|
15 10 0.57927775E-05 0.15657774E-04 -0.58621647E-05
|
|
15 11 0.25275235E-04 0.22497532E-03 0.14193515E+00
|
|
15 12 -0.19304092E-04 -0.17122428E-03 -0.13672031E-01
|
|
15 13 -0.54629172E-05 -0.84068508E-04 0.62075219E-04
|
|
15 14 0.38610367E-02 0.41636866E-01 -0.12236683E-02
|
|
15 15 0.16503040E-02 0.17813495E-01 0.18974175E-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
|
|
|
|
0.22748105E-08 0.11599845E-08 0.11106234E-08 0.42026424E-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 -0.38781931E-04 -0.47637252E-05
|
|
11 2 -0.49315450E-04 -0.70711069E-05
|
|
11 3 0.81054651E-05 0.33615176E-05
|
|
11 4 0.66045071E-05 -0.40690231E-06
|
|
11 5 0.36118432E-05 -0.80395527E-06
|
|
11 6 -0.34121127E-05 -0.13273366E-05
|
|
11 7 -0.27721309E-05 -0.31018819E-05
|
|
11 8 -0.47889482E-05 0.70185989E-06
|
|
11 9 0.13503318E-05 0.18463542E-05
|
|
11 10 0.11629557E-04 0.10281994E-04
|
|
11 11 -0.97039530E-06 0.33488115E-06
|
|
11 12 0.39719174E-05 0.54818860E-06
|
|
11 13 0.24156447E-05 0.19876413E-05
|
|
11 14 0.72184452E-06 0.58672499E-06
|
|
11 15 0.14803066E-05 0.16906200E-05
|
|
12 1 0.68258219E+00 -0.10037406E-02
|
|
12 2 -0.19718424E+00 0.26974445E-03
|
|
12 3 0.26100550E-04 0.41423482E-05
|
|
12 4 0.12709401E-05 -0.39299332E-05
|
|
12 5 0.56883406E-05 0.67260685E-05
|
|
12 6 -0.52969184E-05 -0.15727607E-05
|
|
12 7 0.19115342E-05 -0.14983659E-05
|
|
12 8 -0.16842508E-04 -0.93973904E-05
|
|
12 9 -0.21202830E-05 0.39724999E-06
|
|
12 10 -0.83027762E-05 -0.57991125E-06
|
|
12 11 -0.79527337E-06 0.28005399E-05
|
|
12 12 -0.28105983E-05 0.40348238E-06
|
|
12 13 0.75102657E-07 0.52718362E-06
|
|
12 14 0.46328424E-06 0.14219887E-05
|
|
12 15 0.20409980E-06 0.29355688E-05
|
|
13 1 -0.20037001E+00 0.29769306E-03
|
|
13 2 -0.67456578E+00 0.93304808E-03
|
|
13 3 0.10051857E-04 0.15335310E-05
|
|
13 4 -0.63274624E-05 -0.43645278E-05
|
|
13 5 0.21941227E-04 0.44514062E-05
|
|
13 6 -0.22863587E-05 -0.73813339E-06
|
|
13 7 -0.13735708E-04 -0.27852547E-05
|
|
13 8 0.10369003E-04 0.77717573E-05
|
|
13 9 -0.41918327E-05 -0.10707671E-05
|
|
13 10 -0.98399103E-05 -0.17638853E-05
|
|
13 11 -0.67937059E-05 -0.43585112E-05
|
|
13 12 0.33064029E-05 0.46550594E-05
|
|
13 13 -0.16014825E-05 -0.21294189E-06
|
|
13 14 -0.33240475E-05 -0.15953157E-05
|
|
13 15 0.13170207E-04 0.23096861E-05
|
|
14 1 -0.19106245E-05 0.31715165E-05
|
|
14 2 -0.22501363E-04 -0.89053762E-06
|
|
14 3 0.36715941E-04 -0.17934289E-05
|
|
14 4 0.18237460E-03 -0.42079541E-05
|
|
14 5 -0.16009692E-02 0.42294619E-04
|
|
14 6 0.40952417E-04 -0.44942008E-06
|
|
14 7 0.14702971E-04 -0.10994729E-06
|
|
14 8 0.35188856E-04 0.83379457E-07
|
|
14 9 -0.62116880E-04 -0.22693252E-06
|
|
14 10 0.18684082E-04 -0.10871948E-05
|
|
14 11 -0.12181749E-02 -0.20757168E-04
|
|
14 12 0.98256958E-04 0.36924700E-05
|
|
14 13 -0.16241003E-05 -0.24718783E-05
|
|
14 14 -0.47401039E-06 -0.15720060E-05
|
|
14 15 -0.22644843E-05 -0.86996747E-06
|
|
15 1 -0.63630906E-05 -0.42116136E-05
|
|
15 2 -0.14052315E-04 -0.71282885E-06
|
|
15 3 0.21957096E-04 0.75217973E-06
|
|
15 4 -0.14255433E-02 0.39967117E-04
|
|
15 5 -0.10190950E-03 0.59074603E-05
|
|
15 6 -0.36076191E-04 0.11127398E-05
|
|
15 7 -0.58864631E-06 0.13080349E-07
|
|
15 8 0.19614773E-04 0.45650284E-07
|
|
15 9 0.66890505E-04 0.22866338E-06
|
|
15 10 0.61839663E-04 0.16461004E-05
|
|
15 11 0.15041881E-03 0.52362603E-05
|
|
15 12 0.11182904E-02 0.27743793E-04
|
|
15 13 0.30479848E-04 0.26020847E-05
|
|
15 14 0.24138793E-04 0.34147098E-05
|
|
15 15 0.66588046E-05 0.41266899E-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
|
|
|
|
0.23779169E-06 0.13931023E-06 0.53527228E-07 0.44954231E-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 0.36125673E-04 -0.11391499E-05
|
|
11 2 -0.13087304E-04 -0.85138648E-05
|
|
11 3 0.20616656E-04 0.21561093E-04
|
|
11 4 -0.10865929E-03 -0.52873577E-04
|
|
11 5 0.11102461E-02 0.33835261E-03
|
|
11 6 -0.41555748E-05 -0.21916863E-05
|
|
11 7 -0.14909401E-04 -0.19113979E-04
|
|
11 8 -0.23725446E-07 -0.15191520E-05
|
|
11 9 0.19780438E-04 0.25054824E-04
|
|
11 10 -0.56317520E-05 -0.16137745E-04
|
|
11 11 -0.34651611E-03 -0.83755552E-04
|
|
11 12 0.62248643E-04 0.79443867E-05
|
|
11 13 0.75534006E-05 0.16243282E-04
|
|
11 14 0.12627068E-04 0.13082484E-04
|
|
11 15 -0.31937320E-05 0.91480161E-05
|
|
12 1 -0.13837609E-04 -0.98845845E-07
|
|
12 2 -0.35137084E-04 -0.26457510E-06
|
|
12 3 -0.24484182E-04 -0.29835699E-04
|
|
12 4 0.10537510E-03 -0.98939877E-05
|
|
12 5 -0.39368951E-04 -0.98079256E-06
|
|
12 6 -0.71450916E-05 -0.77639216E-05
|
|
12 7 -0.50513132E-05 -0.65681142E-05
|
|
12 8 -0.84941598E-05 -0.58381005E-05
|
|
12 9 0.24271539E-05 0.29439847E-05
|
|
12 10 0.31625417E-05 -0.40393126E-05
|
|
12 11 -0.11739901E-05 -0.34741656E-04
|
|
12 12 -0.28123951E-04 -0.27089848E-04
|
|
12 13 -0.54485655E-05 -0.78273535E-06
|
|
12 14 -0.26815021E-04 -0.56161182E-05
|
|
12 15 -0.63447161E-06 0.65374716E-05
|
|
13 1 -0.17367805E-04 -0.12672648E-06
|
|
13 2 0.11061592E-05 0.10613760E-07
|
|
13 3 -0.20297311E-04 -0.13444538E-05
|
|
13 4 0.28029517E-04 0.11615046E-04
|
|
13 5 0.98046234E-04 0.84508017E-04
|
|
13 6 -0.37879484E-05 -0.42548063E-05
|
|
13 7 0.87277961E-05 0.93327522E-05
|
|
13 8 0.30168402E-04 0.30573321E-04
|
|
13 9 -0.27396625E-05 -0.74156361E-06
|
|
13 10 0.40722076E-05 0.11004456E-04
|
|
13 11 0.20508789E-04 0.96607859E-06
|
|
13 12 0.17048834E-04 -0.14132721E-04
|
|
13 13 -0.88944955E-05 -0.20683814E-05
|
|
13 14 -0.19164234E-04 -0.92863271E-05
|
|
13 15 0.55544126E-05 -0.30613640E-07
|
|
14 1 -0.23990682E-03 0.41984057E-04
|
|
14 2 -0.21907575E-03 -0.19212878E-04
|
|
14 3 0.77177729E-04 -0.35153597E-04
|
|
14 4 0.12087752E-04 -0.26905646E-05
|
|
14 5 0.23975129E-03 -0.13066722E-04
|
|
14 6 0.53510167E-03 0.11886002E-04
|
|
14 7 0.18020797E+00 0.29366719E-04
|
|
14 8 -0.21709786E-03 -0.25345823E-05
|
|
14 9 0.15602826E-03 0.19881112E-05
|
|
14 10 0.26408521E-02 0.55882891E-03
|
|
14 11 -0.12704012E-03 -0.96113133E-05
|
|
14 12 -0.35989881E-04 -0.12797655E-04
|
|
14 13 0.79302784E-04 -0.37617355E-04
|
|
14 14 -0.17483451E-03 -0.50030717E-05
|
|
14 15 -0.37022567E-03 -0.33310506E-04
|
|
15 1 -0.97682984E-03 0.83656774E-04
|
|
15 2 -0.43863654E-03 0.52845167E-04
|
|
15 3 0.10485493E-01 -0.15896989E-03
|
|
15 4 0.36470443E-03 -0.23829286E-04
|
|
15 5 0.56885526E-03 -0.16297890E-04
|
|
15 6 -0.69686582E-02 0.28666280E-04
|
|
15 7 0.98336977E+00 0.51230923E-04
|
|
15 8 0.18370581E-03 0.22452218E-05
|
|
15 9 -0.14593627E-01 -0.18042026E-03
|
|
15 10 0.10280129E-03 -0.24242197E-04
|
|
15 11 0.41204541E-03 0.27931522E-04
|
|
15 12 -0.72189470E-03 -0.47598781E-04
|
|
15 13 -0.24704381E-02 -0.89379692E-04
|
|
15 14 0.46462073E-03 -0.27991119E-03
|
|
15 15 -0.16535968E-02 -0.20864470E-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
|
|
|
|
0.17295741E-06 0.25299048E-07 0.12858596E-06 0.19072402E-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 0.10506320E-03 -0.22092504E-04
|
|
11 2 -0.10790272E-03 0.90180060E-05
|
|
11 3 0.34917624E-05 0.65925800E-05
|
|
11 4 0.10094885E-02 0.24340523E-03
|
|
11 5 0.12422861E-03 0.37055051E-04
|
|
11 6 0.47939250E-05 -0.19394503E-05
|
|
11 7 0.61828266E-05 0.27087434E-05
|
|
11 8 0.31852403E-04 -0.27047367E-05
|
|
11 9 0.14197841E-04 0.74278872E-06
|
|
11 10 -0.15594947E-05 0.64640202E-05
|
|
11 11 0.23808373E-04 0.45346503E-05
|
|
11 12 0.57292591E-03 0.15831490E-03
|
|
11 13 0.78063084E-05 0.32723113E-05
|
|
11 14 0.94932055E-05 0.21408060E-05
|
|
11 15 -0.26694369E-05 0.45726517E-05
|
|
12 1 -0.29520987E-04 -0.22474105E-06
|
|
12 2 -0.11425089E-03 -0.87548007E-06
|
|
12 3 0.25438560E-04 -0.54071728E-05
|
|
12 4 -0.76943421E-04 -0.35034526E-04
|
|
12 5 -0.12607062E-03 0.10927772E-04
|
|
12 6 0.86879659E-05 -0.62797469E-06
|
|
12 7 0.61655104E-05 0.12760742E-05
|
|
12 8 -0.23224250E-04 0.16364429E-05
|
|
12 9 0.37616595E-05 0.82352030E-06
|
|
12 10 0.27773432E-04 -0.63034722E-05
|
|
12 11 0.97282689E-04 0.39369944E-05
|
|
12 12 -0.34211976E-05 -0.48066878E-06
|
|
12 13 -0.96008704E-05 -0.15335057E-06
|
|
12 14 -0.19301634E-06 -0.44736576E-05
|
|
12 15 -0.43206906E-05 -0.20439948E-05
|
|
13 1 -0.17314256E-04 -0.12455429E-06
|
|
13 2 0.28003427E-04 0.21298069E-06
|
|
13 3 -0.18517073E-06 0.60780728E-05
|
|
13 4 0.14040721E-03 -0.66642020E-05
|
|
13 5 -0.77399089E-04 -0.17303326E-04
|
|
13 6 0.59966757E-05 -0.19748621E-05
|
|
13 7 -0.28821338E-05 0.13632617E-04
|
|
13 8 -0.33357447E-06 -0.17004523E-04
|
|
13 9 -0.79392203E-05 0.77029407E-06
|
|
13 10 -0.17579138E-04 0.56717983E-05
|
|
13 11 -0.54207676E-05 -0.87211427E-05
|
|
13 12 0.96393186E-04 -0.41667330E-05
|
|
13 13 -0.24061257E-04 -0.18648826E-05
|
|
13 14 -0.26175966E-04 -0.72894569E-05
|
|
13 15 -0.12849224E-04 -0.15372241E-04
|
|
14 1 0.65826295E-03 -0.10450458E-03
|
|
14 2 0.39338394E-03 -0.81725417E-04
|
|
14 3 -0.37423816E-02 0.21521915E-03
|
|
14 4 -0.62183854E-03 0.32063004E-04
|
|
14 5 -0.29289704E-03 0.12591707E-04
|
|
14 6 0.43113505E-02 -0.26041833E-04
|
|
14 7 0.98341877E+00 0.29266694E-03
|
|
14 8 0.32894597E-03 0.39752244E-05
|
|
14 9 0.14531294E-01 0.18267279E-03
|
|
14 10 0.41362237E-03 0.13601131E-04
|
|
14 11 -0.14938726E-03 -0.20636019E-04
|
|
14 12 0.52934796E-03 0.21688809E-04
|
|
14 13 0.17631043E-02 0.40460736E-04
|
|
14 14 0.33148184E-02 0.80838454E-04
|
|
14 15 -0.56714907E-02 -0.30939843E-03
|
|
15 1 -0.57644153E-04 -0.11096165E-04
|
|
15 2 0.16307069E-03 -0.24001452E-05
|
|
15 3 -0.45074792E-04 -0.29333605E-05
|
|
15 4 0.80085614E-03 -0.23856933E-04
|
|
15 5 -0.72299279E-03 -0.24125531E-05
|
|
15 6 -0.10645627E-03 -0.66842351E-05
|
|
15 7 -0.18022207E+00 -0.33652814E-04
|
|
15 8 0.75905737E-04 0.92514383E-06
|
|
15 9 -0.14876431E-03 -0.18651269E-05
|
|
15 10 0.64362133E-02 0.28575919E-03
|
|
15 11 -0.57210717E-03 0.56948457E-05
|
|
15 12 -0.39799106E-03 -0.17239373E-04
|
|
15 13 0.73040255E-04 0.43746208E-05
|
|
15 14 -0.80773952E-04 0.64463484E-05
|
|
15 15 0.43339176E-03 -0.42920963E-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
|
|
|
|
0.31254637E+00 0.30954622E+00 0.30001479E-02 0.44888773E-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 -0.13018 0.01861
|
|
15 2 0.58095 -0.08256
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
11 1 -0.16931874E-03 0.13699175E-04
|
|
11 2 0.36522518E-03 0.17109768E-03
|
|
11 3 0.31807520E-04 0.31398637E-04
|
|
11 4 -0.82178484E-04 0.19126040E-04
|
|
11 5 -0.25822965E-04 0.13293213E-04
|
|
11 6 0.18641722E-04 0.43802752E-05
|
|
11 7 0.35105754E-04 0.38650489E-05
|
|
11 8 0.32722993E-04 -0.39664182E-04
|
|
11 9 -0.32328788E-04 0.35844626E-05
|
|
11 10 -0.84028542E-05 0.37940461E-05
|
|
11 11 0.44164375E-04 0.69173923E-05
|
|
11 12 -0.42620285E-04 0.43519875E-04
|
|
11 13 0.33732027E-03 0.74892310E-04
|
|
11 14 0.85565083E-03 0.19328398E-03
|
|
11 15 0.31549180E-03 0.65787464E-04
|
|
12 1 -0.22911286E-04 -0.66232529E-07
|
|
12 2 0.11632207E-04 0.69630530E-07
|
|
12 3 -0.16257030E-03 -0.49787724E-04
|
|
12 4 -0.11614331E-01 -0.11981040E-02
|
|
12 5 0.16159640E-01 0.17263348E-02
|
|
12 6 0.43512098E-04 -0.38706713E-04
|
|
12 7 -0.57459940E-04 0.47035542E-05
|
|
12 8 0.31885425E-05 0.19384833E-05
|
|
12 9 0.64286733E-04 -0.85144686E-05
|
|
12 10 0.87405902E-04 -0.28894812E-04
|
|
12 11 -0.52982639E-02 -0.74290157E-03
|
|
12 12 -0.13353994E-02 -0.12716977E-03
|
|
12 13 0.28321071E-04 -0.22393865E-05
|
|
12 14 0.36594947E-04 0.79675371E-06
|
|
12 15 0.68528122E-04 -0.91198618E-05
|
|
13 1 -0.31944900E-04 -0.30158652E-06
|
|
13 2 -0.56848890E-05 0.80257162E-07
|
|
13 3 0.12005904E-04 -0.80543790E-05
|
|
13 4 -0.17193910E-01 -0.18402757E-02
|
|
13 5 -0.11751447E-01 -0.12141824E-02
|
|
13 6 -0.78208188E-05 0.33145243E-05
|
|
13 7 0.36219786E-04 0.16893815E-04
|
|
13 8 -0.13989011E-04 -0.23703311E-04
|
|
13 9 0.12457905E-04 0.50536660E-06
|
|
13 10 0.31640892E-04 0.85503057E-06
|
|
13 11 0.25216507E-02 0.41316363E-03
|
|
13 12 -0.59728657E-03 -0.11385598E-03
|
|
13 13 0.18636156E-04 -0.67137854E-05
|
|
13 14 0.18636522E-03 0.36844301E-04
|
|
13 15 -0.38658795E-04 -0.26581141E-04
|
|
14 1 0.57901874E+00 -0.82442245E-01
|
|
14 2 0.13157025E+00 -0.18618204E-01
|
|
14 3 -0.15365548E-03 0.28482563E-04
|
|
14 4 -0.73526931E-03 -0.18164108E-04
|
|
14 5 -0.31734576E-03 -0.28628004E-04
|
|
14 6 0.62853609E-03 -0.24565095E-04
|
|
14 7 -0.66809898E-03 -0.34915611E-05
|
|
14 8 0.49735208E+00 0.64614382E-02
|
|
14 9 -0.13916424E-02 -0.12517427E-04
|
|
14 10 -0.38708381E-03 0.35306837E-04
|
|
14 11 -0.85628336E-04 -0.11582097E-04
|
|
14 12 0.41464759E-03 -0.15263203E-04
|
|
14 13 0.72395359E-05 0.48212915E-04
|
|
14 14 -0.29703319E-01 -0.14164307E-02
|
|
14 15 -0.12718467E-01 -0.60419382E-03
|
|
15 1 -0.13017860E+00 0.18608613E-01
|
|
15 2 0.58094650E+00 -0.82556286E-01
|
|
15 3 -0.12024704E-03 -0.24798373E-04
|
|
15 4 -0.16625804E-02 -0.53002521E-04
|
|
15 5 -0.46289329E-03 -0.41543526E-05
|
|
15 6 0.16145411E-03 0.85483335E-05
|
|
15 7 0.56482352E-03 -0.20359643E-07
|
|
15 8 0.26390115E-02 0.34124387E-04
|
|
15 9 0.36840304E-03 0.62758981E-05
|
|
15 10 -0.12528973E-02 0.23995443E-04
|
|
15 11 -0.15802178E-03 0.33292644E-05
|
|
15 12 0.71702031E-03 -0.22195283E-04
|
|
15 13 -0.61740685E-05 0.60696613E-04
|
|
15 14 -0.25365439E-03 0.17837764E-03
|
|
15 15 -0.11311731E-03 0.66119668E-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
|
|
|
|
0.31187982E+00 0.29808861E-02 0.30889893E+00 0.41701881E-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 -0.57421 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 0.52939382E-03 0.21498173E-03
|
|
11 2 -0.22751135E-03 0.91165510E-05
|
|
11 3 -0.26890316E-04 -0.12283098E-04
|
|
11 4 0.80655134E-04 -0.96730450E-04
|
|
11 5 0.10782630E-04 -0.24626914E-04
|
|
11 6 0.26711705E-04 0.16887904E-04
|
|
11 7 -0.39948585E-04 -0.77880617E-05
|
|
11 8 -0.43150430E-04 0.83767837E-04
|
|
11 9 0.29659193E-04 -0.19255892E-04
|
|
11 10 -0.24785856E-04 -0.12214676E-04
|
|
11 11 0.18869142E-04 0.65582385E-05
|
|
11 12 0.76825849E-04 -0.77916015E-04
|
|
11 13 0.15295316E-03 0.34320344E-04
|
|
11 14 0.13441706E-03 -0.19949244E-04
|
|
11 15 -0.24470793E-03 -0.26691292E-04
|
|
12 1 0.19214541E-04 0.95572558E-07
|
|
12 2 0.35688852E-04 0.34812016E-06
|
|
12 3 -0.33244193E-04 -0.24098519E-04
|
|
12 4 -0.15045928E-01 -0.17470419E-02
|
|
12 5 -0.11057760E-01 -0.12918573E-02
|
|
12 6 0.33182753E-04 0.50942137E-04
|
|
12 7 0.18595065E-04 0.21646595E-04
|
|
12 8 0.42126358E-05 -0.12475985E-04
|
|
12 9 0.43934604E-04 0.14576213E-04
|
|
12 10 0.41119714E-04 0.24461166E-04
|
|
12 11 0.28019498E-02 0.19586686E-03
|
|
12 12 -0.11349808E-01 -0.15409638E-02
|
|
12 13 0.23355758E-05 -0.15857498E-04
|
|
12 14 -0.32935133E-04 0.13459378E-04
|
|
12 15 -0.98749586E-05 0.23905178E-04
|
|
13 1 0.50901177E-04 0.29992201E-06
|
|
13 2 -0.21273633E-06 0.15618622E-07
|
|
13 3 -0.16582888E-03 -0.33433247E-04
|
|
13 4 0.11028223E-01 0.13213267E-02
|
|
13 5 -0.15972839E-01 -0.18097341E-02
|
|
13 6 0.66680144E-04 0.20528308E-04
|
|
13 7 0.29105631E-04 0.87685871E-04
|
|
13 8 0.71236428E-05 -0.32607295E-04
|
|
13 9 0.63716690E-04 0.58861219E-05
|
|
13 10 -0.14900984E-04 0.18594280E-04
|
|
13 11 0.69800407E-02 0.86056342E-03
|
|
13 12 0.37636672E-02 0.33866002E-03
|
|
13 13 0.15599664E-04 -0.53404964E-05
|
|
13 14 0.93594930E-04 0.15550100E-04
|
|
13 15 -0.12235641E-04 0.54837146E-05
|
|
14 1 -0.13026127E+00 0.18558312E-01
|
|
14 2 0.58382780E+00 -0.82727533E-01
|
|
14 3 0.69673084E-04 -0.63877301E-04
|
|
14 4 -0.97918039E-03 0.28359302E-04
|
|
14 5 -0.21177899E-03 -0.39083476E-04
|
|
14 6 -0.85071146E-03 0.26719797E-04
|
|
14 7 -0.34395492E-03 -0.13588260E-05
|
|
14 8 -0.30352205E-02 -0.39294939E-04
|
|
14 9 0.45427083E-03 0.74970930E-05
|
|
14 10 0.38898739E-03 -0.64446876E-05
|
|
14 11 0.12740542E-03 0.64556900E-04
|
|
14 12 0.46566460E-03 -0.48337814E-04
|
|
14 13 -0.10809167E-03 -0.25487313E-05
|
|
14 14 0.44260042E-03 0.58512941E-05
|
|
14 15 -0.15522459E-04 0.32190064E-04
|
|
15 1 -0.57421491E+00 0.81947377E-01
|
|
15 2 -0.13077157E+00 0.18556142E-01
|
|
15 3 -0.36833493E-03 0.16549239E-04
|
|
15 4 -0.18945731E-02 -0.25512321E-05
|
|
15 5 -0.67844295E-03 0.58534778E-04
|
|
15 6 0.90561015E-03 0.97252827E-05
|
|
15 7 -0.64115669E-03 -0.50375763E-05
|
|
15 8 0.49982849E+00 0.64481920E-02
|
|
15 9 -0.68942107E-03 -0.10310348E-04
|
|
15 10 0.17848339E-02 -0.72938234E-05
|
|
15 11 -0.50524081E-03 -0.61950791E-04
|
|
15 12 0.93611289E-03 0.46434497E-04
|
|
15 13 0.13480196E-03 0.44081927E-05
|
|
15 14 -0.29689470E-01 -0.15442724E-02
|
|
15 15 -0.12894819E-01 -0.61702050E-03
|
|
|
|
**************
|
|
|
|
Now generate the eigenvalues list...
|
|
Now generate the spectrum plot file...
|
|
Finished linear response calculation...
|
|
|
|
lr_dav_main : 98.10s CPU 102.85s WALL ( 1 calls)
|
|
read_wf : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
lr_solve_e : 3.31s CPU 3.31s WALL ( 1 calls)
|
|
calc_residue : 5.60s CPU 5.65s WALL ( 20 calls)
|
|
expan_basis : 13.73s CPU 13.82s WALL ( 19 calls)
|
|
matrix : 0.03s CPU 0.03s WALL ( 20 calls)
|
|
mGS_orth : 10.61s CPU 10.68s WALL ( 57 calls)
|
|
mGS_orth_pp : 1.44s CPU 1.44s WALL ( 57 calls)
|
|
one_step : 73.48s CPU 77.99s WALL ( 20 calls)
|
|
|
|
lr_apply : 70.13s CPU 74.61s WALL ( 196 calls)
|
|
lr_apply_int : 64.17s CPU 68.61s WALL ( 98 calls)
|
|
lr_apply_no : 5.97s CPU 6.00s WALL ( 98 calls)
|
|
|
|
h_psi : 13.62s CPU 13.65s WALL ( 250 calls)
|
|
lr_calc_dens : 29.17s CPU 31.65s WALL ( 98 calls)
|
|
lr_dvpsi_e : 3.30s CPU 3.30s WALL ( 3 calls)
|
|
lr_dv_setup : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dv_of_drho : 7.72s CPU 7.84s WALL ( 98 calls)
|
|
interaction : 3.19s CPU 3.21s WALL ( 98 calls)
|
|
lr_dot : 7.82s CPU 8.26s WALL ( 39489 calls)
|
|
ortho : 0.18s CPU 0.17s WALL ( 202 calls)
|
|
lr_ortho : 0.22s CPU 0.22s WALL ( 278 calls)
|
|
|
|
|
|
US routines
|
|
s_psi : 3.26s CPU 3.28s WALL ( 2989 calls)
|
|
lr_apply_s : 6.85s CPU 6.87s WALL ( 2681 calls)
|
|
lr_dot_us : 7.36s CPU 7.40s WALL ( 2583 calls)
|
|
lr_sm1_psi : 0.47s CPU 0.47s WALL ( 199 calls)
|
|
|
|
General routines
|
|
calbec : 3.91s CPU 3.84s WALL ( 3301 calls)
|
|
fft : 19.14s CPU 19.67s WALL ( 595 calls)
|
|
ffts : 1.17s CPU 1.26s WALL ( 197 calls)
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fftw : 14.45s CPU 14.52s WALL ( 5394 calls)
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interpolate : 8.19s CPU 8.58s WALL ( 197 calls)
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davcio : 0.00s CPU 0.01s WALL ( 5 calls)
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Parallel routines
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turboTDDFT : 1m38.10s CPU 1m42.85s WALL
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This run was terminated on: 11:41:58 6Sep2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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