mirror of https://gitlab.com/QEF/q-e.git
270 lines
9.4 KiB
Plaintext
270 lines
9.4 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:33:23
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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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Atomic positions and unit cell read from directory:
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/home/giannozz/espresso/espresso/tmp/pwscf.save/
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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unit-cell volume = 105.4688 (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 = 3.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 7.500000 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 Al read from file Al.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 28 gaussian broad. (Ry)= 0.0500 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185
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k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556
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k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556
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k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556
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k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556
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k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556
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k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556
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k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111
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k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111
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k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111
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k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111
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k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556
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k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111
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k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111
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k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111
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k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556
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k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111
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k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556
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k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185
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k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556
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k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556
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k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556
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k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556
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k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111
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k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111
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k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556
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k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185
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k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
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NL pseudopotentials 0.01 Mb ( 113, 4)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.03 Mb ( 113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 4)
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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 9 atomic wfcs
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total cpu time spent up to now is 0.07 secs
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per-process dynamical memory: 0.7 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-08, avg # of iterations = 8.8
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total cpu time spent up to now is 0.23 secs
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End of band structure calculation
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k =-0.0833 0.0833 0.0833 band energies (ev):
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-2.9919 18.4611 20.5664 20.5664
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k =-0.2500 0.2500-0.0833 band energies (ev):
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-1.9384 14.0224 17.0320 21.4887
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k =-0.4167 0.4167-0.2500 band energies (ev):
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0.6357 8.0207 16.5640 19.8674
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k = 0.4167-0.4167 0.5833 band energies (ev):
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3.1421 4.6441 17.4635 18.1210
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k = 0.2500-0.2500 0.4167 band energies (ev):
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-0.3863 9.9152 17.6642 19.2617
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k = 0.0833-0.0833 0.2500 band energies (ev):
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-2.4637 16.2599 18.4965 19.8042
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k =-0.0833 0.4167 0.0833 band energies (ev):
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-1.4192 14.4151 16.7823 18.0723
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k =-0.2500 0.5833-0.0833 band energies (ev):
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0.6373 10.7422 13.9071 15.3647
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k = 0.5833-0.2500 0.7500 band energies (ev):
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4.1174 5.6168 12.9263 14.4322
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k = 0.4167-0.0833 0.5833 band energies (ev):
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1.6480 8.8630 12.1516 16.2069
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k = 0.2500 0.0833 0.4167 band energies (ev):
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-0.9000 12.1574 15.3049 19.3347
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k =-0.0833 0.7500 0.0833 band energies (ev):
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2.1458 11.0180 12.1106 14.6431
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k = 0.7500-0.0833 0.9167 band energies (ev):
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5.0320 8.2172 9.3932 12.6530
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k = 0.5833 0.0833 0.7500 band energies (ev):
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5.0886 6.4961 9.7756 13.9434
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k = 0.4167 0.2500 0.5833 band energies (ev):
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2.1486 6.5771 15.2206 16.6576
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k =-0.0833-0.9167 0.0833 band energies (ev):
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4.5527 7.7741 11.6176 14.2189
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k =-0.2500-0.7500-0.0833 band energies (ev):
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2.6448 9.7777 11.5101 13.1551
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k =-0.0833-0.5833 0.0833 band energies (ev):
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0.1275 13.0050 14.7972 15.4989
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k =-0.2500 0.2500 0.2500 band energies (ev):
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-1.4187 11.7930 19.3981 19.3981
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k =-0.4167 0.4167 0.0833 band energies (ev):
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0.1277 10.2826 13.5498 19.4284
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k = 0.4167-0.4167 0.9167 band energies (ev):
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3.1446 7.4409 10.7445 16.8140
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k = 0.2500-0.2500 0.7500 band energies (ev):
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3.1403 7.5229 12.0337 15.5085
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k =-0.2500 0.5833 0.2500 band energies (ev):
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1.1427 8.4840 15.7136 16.3677
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k = 0.5833-0.2500 1.0833 band energies (ev):
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3.6331 7.9101 11.1271 12.6579
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k = 0.4167-0.0833 0.9167 band energies (ev):
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5.9794 7.4187 9.2073 10.9213
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k =-0.2500-1.0833 0.2500 band energies (ev):
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5.5040 7.0195 8.8395 15.0804
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k =-0.4167 0.4167 0.4167 band energies (ev):
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1.6472 6.1009 19.4348 19.4348
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k = 0.4167-0.4167 1.2500 band energies (ev):
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3.6336 5.1285 13.8981 17.2487
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the Fermi energy is 8.2521 ev
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Writing output data file pwscf.save
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PWSCF : 0.33s CPU time, 0.35s wall time
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init_run : 0.01s CPU
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electrons : 0.16s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.16s CPU
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v_of_rho : 0.00s CPU
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
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cegterg : 0.13s CPU ( 28 calls, 0.004 s avg)
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Called by *egterg:
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h_psi : 0.11s CPU ( 302 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 246 calls, 0.000 s avg)
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cdiaghg : 0.03s CPU ( 274 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 302 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 302 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
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cft3s : 0.10s CPU ( 2178 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 28 calls, 0.000 s avg)
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