mirror of https://gitlab.com/QEF/q-e.git
242 lines
9.2 KiB
Plaintext
242 lines
9.2 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:51:40
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.7300 a.u.
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unit-cell volume = 76.2053 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Cu read from file Cu.pz-d-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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G cutoff = 229.4565 ( 3695 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10)
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NL pseudopotentials 0.03 Mb ( 169, 13)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3695)
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G-vector shells 0.00 Mb ( 79)
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Largest temporary arrays est. size (Mb) dimensions
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Each subspace H/S matrix 0.00 Mb ( 10, 10)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Initial potential from superposition of free atoms
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starting charge 10.99968, renormalised to 11.00000
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Starting wfc are 6 atomic + 4 random wfc
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total cpu time spent up to now is 1.43 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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CG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.7
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total cpu time spent up to now is 1.68 secs
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total energy = -87.73486167 Ry
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Harris-Foulkes estimate = -87.88946555 Ry
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estimated scf accuracy < 0.20979338 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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CG style diagonalization
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ethr = 1.91E-03, avg # of iterations = 3.5
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total cpu time spent up to now is 1.88 secs
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total energy = -87.80505228 Ry
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Harris-Foulkes estimate = -87.87673275 Ry
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estimated scf accuracy < 0.13962407 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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CG style diagonalization
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ethr = 1.27E-03, avg # of iterations = 3.1
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total cpu time spent up to now is 2.06 secs
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total energy = -87.83049280 Ry
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Harris-Foulkes estimate = -87.83054353 Ry
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estimated scf accuracy < 0.00011844 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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CG style diagonalization
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ethr = 1.08E-06, avg # of iterations = 5.6
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total cpu time spent up to now is 2.33 secs
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total energy = -87.83068971 Ry
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Harris-Foulkes estimate = -87.83070189 Ry
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estimated scf accuracy < 0.00002689 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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CG style diagonalization
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ethr = 2.44E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 2.51 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9885 11.1836 11.1836 11.1836 12.0732 12.0732 38.8575 41.0126
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41.0126 41.0126
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k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
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7.1530 10.9370 11.3541 11.3541 12.1649 12.1649 27.5231 38.3697
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38.3697 38.4663
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1004 11.1504 11.1504 12.6869 12.6869 13.4640 18.6312 37.0231
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37.6062 37.6063
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.7918 10.4183 11.6179 11.9011 11.9011 12.3678 32.3362 32.3363
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33.7584 34.5385
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7546 10.3155 11.2494 11.8775 12.7305 15.5205 21.5944 27.6702
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31.2984 35.1288
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6193 10.6616 10.8800 11.7265 12.0735 14.1905 24.5901 26.0211
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35.8945 37.3858
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
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9.2475 9.6923 12.6682 12.8408 12.8408 16.0620 22.1009 28.1775
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28.1776 32.9149
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0165 10.6624 10.6624 12.0407 12.8414 20.9452 20.9452 23.1286
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24.0483 44.6514
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the Fermi energy is 15.2756 ev
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! total energy = -87.83069598 Ry
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Harris-Foulkes estimate = -87.83069593 Ry
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estimated scf accuracy < 0.00000007 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.22375176 Ry
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hartree contribution = 18.88049260 Ry
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xc contribution = -14.05456899 Ry
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ewald contribution = -82.43214134 Ry
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smearing contrib. (-TS) = -0.00072648 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save
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PWSCF : 2.58s CPU time, 2.81s wall time
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init_run : 1.32s CPU
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electrons : 1.07s CPU
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electrons : 1.07s CPU
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c_bands : 0.63s CPU ( 5 calls, 0.127 s avg)
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sum_band : 0.24s CPU ( 5 calls, 0.048 s avg)
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v_of_rho : 0.04s CPU ( 6 calls, 0.007 s avg)
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v_h : 0.01s CPU ( 6 calls, 0.001 s avg)
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v_xc : 0.03s CPU ( 6 calls, 0.005 s avg)
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newd : 0.15s CPU ( 6 calls, 0.026 s avg)
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mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
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c_bands : 0.63s CPU ( 5 calls, 0.127 s avg)
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init_us_2 : 0.02s CPU ( 88 calls, 0.000 s avg)
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ccgdiagg : 0.51s CPU ( 40 calls, 0.013 s avg)
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sum_band : 0.24s CPU ( 5 calls, 0.048 s avg)
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becsum : 0.00s CPU ( 40 calls, 0.000 s avg)
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addusdens : 0.12s CPU ( 5 calls, 0.025 s avg)
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wfcrot : 0.15s CPU ( 40 calls, 0.004 s avg)
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h_1psi : 0.40s CPU ( 1273 calls, 0.000 s avg)
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s_1psi : 0.05s CPU ( 1273 calls, 0.000 s avg)
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h_1psi : 0.40s CPU ( 1273 calls, 0.000 s avg)
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init : 0.00s CPU ( 1313 calls, 0.000 s avg)
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firstfft : 0.19s CPU ( 1673 calls, 0.000 s avg)
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secondfft : 0.19s CPU ( 1673 calls, 0.000 s avg)
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add_vuspsi : 0.03s CPU ( 1313 calls, 0.000 s avg)
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General routines
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ccalbec : 0.06s CPU ( 2626 calls, 0.000 s avg)
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cft3 : 0.05s CPU ( 44 calls, 0.001 s avg)
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cft3s : 0.39s CPU ( 3757 calls, 0.000 s avg)
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interpolate : 0.02s CPU ( 11 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 128 calls, 0.000 s avg)
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