mirror of https://gitlab.com/QEF/q-e.git
231 lines
9.2 KiB
Plaintext
231 lines
9.2 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:36: 5
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or 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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Waiting for input...
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Atomic positions and unit cell read from directory:
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/home/giannozz/espresso/espresso/tmp/pwscf.save/
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Generating pointlists ...
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new r_m : 0.3572
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bravais-lattice index = 3
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lattice parameter (a_0) = 5.2170 a.u.
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unit-cell volume = 70.9958 (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 = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 14 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778
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k( 2) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.1111111
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k( 3) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.1111111
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k( 4) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0370370
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k( 5) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.1111111
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k( 6) = ( -0.1666667 0.6666667 -0.3333333), wk = 0.1111111
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k( 7) = ( -0.3333333 0.3333333 0.1666667), wk = 0.1111111
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k( 8) = ( 0.5000000 -0.5000000 0.1666667), wk = 0.0555556
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k( 9) = ( 0.5000000 -0.6666667 0.3333333), wk = 0.1111111
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k( 10) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0277778
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k( 11) = ( 0.0000000 -0.1666667 0.6666667), wk = 0.1111111
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k( 12) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0370370
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k( 13) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593
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k( 14) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0277778
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G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 68.9417 ( 1205 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 0.08 Mb ( 312, 16)
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NL pseudopotentials 0.04 Mb ( 156, 18)
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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 ( 3367)
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G-vector shells 0.00 Mb ( 64)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.30 Mb ( 312, 64)
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Each subspace H/S matrix 0.06 Mb ( 64, 64)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
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Check: negative/imaginary core charge= -0.000013 0.000000
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The potential is recalculated from file :
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/home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 12 atomic + 4 random wfc
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total cpu time spent up to now is 0.58 secs
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per-process dynamical memory: 7.9 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-08, avg # of iterations = 15.7
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total cpu time spent up to now is 1.74 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.1667 band energies (ev):
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6.0457 6.8219 11.7338 11.7338 11.9057 13.2007 13.6189 14.7118
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14.7118 14.9315 16.1886 16.7144 37.3534 38.1243 39.2166 39.2166
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k = 0.0000-0.1667 0.3333 band energies (ev):
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8.0596 8.9643 11.2683 11.6432 12.8902 13.0762 13.8441 14.1393
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14.2679 15.8741 16.2341 16.9394 31.2369 32.6216 35.7738 36.5906
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k = 0.0000-0.3333 0.5000 band energies (ev):
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9.1488 10.7823 10.9967 12.4584 13.2931 13.5545 14.3812 14.5189
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15.2101 16.3458 17.5700 17.8981 24.0802 25.9915 33.4202 34.1613
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k =-0.1667 0.1667 0.1667 band energies (ev):
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7.1579 7.9665 11.3212 11.3212 12.9407 13.4066 13.4066 14.1787
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14.1787 16.0339 16.4702 16.4702 34.7073 34.7073 35.8036 35.8036
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k =-0.1667-0.1667 0.5000 band energies (ev):
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9.7109 10.8528 11.1835 11.5367 12.9078 13.3065 13.8856 14.1537
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15.6525 15.9338 17.0689 18.3430 27.9458 28.7616 29.5508 30.1080
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k =-0.1667 0.6667-0.3333 band energies (ev):
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9.9371 10.9342 11.3543 12.0842 13.2769 13.4303 13.5784 14.1756
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16.3458 17.3843 19.2158 21.1692 22.6606 24.6363 27.1612 28.5666
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k =-0.3333 0.3333 0.1667 band energies (ev):
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9.2305 10.5624 10.7147 11.4718 13.4050 13.4384 13.6463 13.7267
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15.0013 16.5155 16.7770 18.0180 27.5107 29.0808 31.9483 33.0642
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k = 0.5000-0.5000 0.1667 band energies (ev):
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9.3521 10.4640 11.3980 12.8941 13.1391 13.5283 13.7392 14.7332
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16.6628 16.8989 17.3446 19.6643 22.4934 24.6105 30.8465 31.9171
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k = 0.5000-0.6667 0.3333 band energies (ev):
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10.1172 10.6778 11.3083 12.3541 13.0356 13.4526 13.5852 13.7680
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16.7322 16.9301 18.7833 21.0985 24.7460 25.9552 26.4675 27.4037
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k = 0.0000 0.0000 0.5000 band energies (ev):
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9.4491 10.5968 11.2674 12.2381 12.2381 13.0672 13.8033 14.9150
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15.1545 15.1545 16.2430 17.6649 32.4507 32.4507 32.7002 33.8749
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k = 0.0000-0.1667 0.6667 band energies (ev):
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9.9232 10.4676 11.9055 12.2093 12.6597 12.8780 14.3590 15.1258
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15.8127 17.7102 18.1918 20.0794 25.2051 26.8352 29.4434 30.7570
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k =-0.1667 0.8333-0.1667 band energies (ev):
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9.9257 9.9257 12.0969 12.0969 12.2839 14.0811 14.0812 15.1109
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17.3070 17.3070 22.9816 22.9816 24.5480 24.5480 24.6954 26.1135
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k = 0.5000-0.5000 0.5000 band energies (ev):
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10.7357 10.7357 10.7357 13.0633 13.0633 13.0633 13.7713 13.7714
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16.9400 16.9400 23.5806 23.5806 23.5806 25.3545 25.3545 25.3545
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k = 0.0000 0.0000 0.8333 band energies (ev):
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9.4277 9.4287 11.5483 11.6342 13.9816 13.9816 14.2879 17.1870
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17.1870 17.6398 21.8296 23.1234 25.9461 25.9461 27.0511 27.0511
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the Fermi energy is 14.7516 ev
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Writing output data file pwscf.save
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PWSCF : 1.82s CPU time, 1.87s wall time
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init_run : 0.50s CPU
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electrons : 1.16s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.01s CPU
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Called by electrons:
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c_bands : 1.16s CPU
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v_of_rho : 0.00s CPU
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newd : 0.01s CPU
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 14 calls, 0.000 s avg)
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cegterg : 1.08s CPU ( 15 calls, 0.072 s avg)
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Called by *egterg:
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h_psi : 0.66s CPU ( 249 calls, 0.003 s avg)
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s_psi : 0.02s CPU ( 249 calls, 0.000 s avg)
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g_psi : 0.02s CPU ( 220 calls, 0.000 s avg)
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cdiaghg : 0.28s CPU ( 234 calls, 0.001 s avg)
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Called by h_psi:
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add_vuspsi : 0.03s CPU ( 249 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 249 calls, 0.000 s avg)
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cft3 : 0.01s CPU ( 15 calls, 0.000 s avg)
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cft3s : 0.49s CPU ( 9908 calls, 0.000 s avg)
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interpolate : 0.00s CPU ( 4 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 14 calls, 0.000 s avg)
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