mirror of https://gitlab.com/QEF/q-e.git
283 lines
11 KiB
Plaintext
283 lines
11 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:38:32
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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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D 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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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= 8
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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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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= 29 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 = 0.0039062
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k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
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k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
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k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
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k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
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k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
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k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
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k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
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k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
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k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
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k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
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k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
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k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
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k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
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k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
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k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
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k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
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k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
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k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
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k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
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k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
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k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
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k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
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k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
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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 0.02 Mb ( 169, 8)
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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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Auxiliary wavefunctions 0.08 Mb ( 169, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 8)
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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 6 atomic + 2 random wfc
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total cpu time spent up to now is 0.42 secs
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per-process dynamical memory: 4.5 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 9.09E-09, avg # of iterations = 12.1
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total cpu time spent up to now is 0.83 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 band energies (ev):
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4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126
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k =-0.1250 0.1250-0.1250 band energies (ev):
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5.5693 11.0706 11.2866 11.2866 12.0442 12.0442 34.2679 39.2709
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k =-0.2500 0.2500-0.2500 band energies (ev):
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7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
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k =-0.3750 0.3750-0.3750 band energies (ev):
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8.7504 11.2263 11.2263 11.7646 12.5139 12.5139 21.7980 37.4550
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k = 0.5000-0.5000 0.5000 band energies (ev):
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9.1013 11.1517 11.1517 12.6883 12.6883 13.4640 18.6319 37.0229
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k = 0.0000 0.2500 0.0000 band energies (ev):
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5.7604 10.9566 11.3780 11.3780 11.8743 12.1603 36.7427 36.7427
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k =-0.1250 0.3750-0.1250 band energies (ev):
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7.0124 10.7339 11.4161 11.5363 11.9575 12.2921 30.0742 34.8324
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k =-0.2500 0.5000-0.2500 band energies (ev):
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8.7233 10.8149 11.1658 11.4733 12.5765 12.7915 23.9376 34.0826
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k = 0.6250-0.3750 0.6250 band energies (ev):
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9.3719 10.9497 11.3547 11.6077 12.7004 14.6320 19.3129 32.8107
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k = 0.5000-0.2500 0.5000 band energies (ev):
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9.3016 11.0225 11.3539 11.4712 12.4675 14.0433 20.5765 31.5856
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k = 0.3750-0.1250 0.3750 band energies (ev):
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8.2102 10.7930 11.2409 11.4916 12.0150 12.8063 25.8816 31.4915
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k = 0.2500 0.0000 0.2500 band energies (ev):
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6.4937 10.8827 11.3758 11.4570 11.8542 12.2626 32.0366 32.7802
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k = 0.0000 0.5000 0.0000 band energies (ev):
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7.7919 10.4196 11.6191 11.9025 11.9025 12.3692 32.3364 32.3364
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k =-0.1250 0.6250-0.1250 band energies (ev):
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9.0173 10.2197 11.4365 12.0029 12.6051 12.9720 26.9741 30.3497
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k = 0.7500-0.2500 0.7500 band energies (ev):
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9.7555 10.3165 11.2505 11.8788 12.7320 15.5211 21.5948 27.6704
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k = 0.6250-0.1250 0.6250 band energies (ev):
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10.0056 10.5150 11.0543 11.7745 12.4892 16.7670 20.0856 26.0376
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k = 0.5000 0.0000 0.5000 band energies (ev):
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9.6198 10.6628 10.8812 11.7278 12.0749 14.1915 24.5904 26.0214
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k = 0.0000 0.7500 0.0000 band energies (ev):
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9.1975 9.9020 12.5360 12.5360 12.5811 13.2803 26.4657 29.2972
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k = 0.8750-0.1250 0.8750 band energies (ev):
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9.4400 9.8571 12.1865 12.4536 12.7769 15.9068 23.7162 25.2480
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k = 0.7500 0.0000 0.7500 band energies (ev):
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9.8488 10.0961 11.4931 12.2222 12.6313 19.0000 20.5093 22.9069
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k = 0.0000-1.0000 0.0000 band energies (ev):
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9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776
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k =-0.2500 0.5000 0.0000 band energies (ev):
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8.3808 10.5096 11.1875 11.9116 11.9668 12.8444 28.3732 29.1646
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k = 0.6250-0.3750 0.8750 band energies (ev):
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9.6434 10.5924 10.9107 11.7838 12.4420 14.3669 22.9096 28.5877
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k = 0.5000-0.2500 0.7500 band energies (ev):
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9.8772 10.5758 11.1458 11.6717 12.6295 16.6841 19.1333 29.3116
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k = 0.7500-0.2500 1.0000 band energies (ev):
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9.6052 10.1002 11.4024 12.3765 12.5321 14.7792 25.8655 26.6479
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k = 0.6250-0.1250 0.8750 band energies (ev):
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9.9816 10.2514 11.1098 12.1085 12.7150 18.0104 21.2197 24.7890
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k = 0.5000 0.0000 0.7500 band energies (ev):
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10.2619 10.4420 10.6868 11.9876 12.5361 17.1178 21.9589 24.2023
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k =-0.2500-1.0000 0.0000 band energies (ev):
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9.5826 9.9307 11.8688 12.4065 12.8425 17.7180 22.3844 24.9247
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k =-0.5000-1.0000 0.0000 band energies (ev):
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10.0175 10.6636 10.6636 12.0420 12.8429 20.9456 20.9456 23.1289
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the Fermi energy is 14.4886 ev
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Writing output data file pwscf.save
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PWSCF : 0.94s CPU time, 0.96s wall time
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init_run : 0.36s CPU
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electrons : 0.41s 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 : 0.40s 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 ( 29 calls, 0.000 s avg)
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cegterg : 0.36s CPU ( 31 calls, 0.012 s avg)
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Called by *egterg:
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h_psi : 0.24s CPU ( 411 calls, 0.001 s avg)
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s_psi : 0.01s CPU ( 411 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 351 calls, 0.000 s avg)
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cdiaghg : 0.09s CPU ( 380 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 411 calls, 0.000 s avg)
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General routines
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calbec : 0.01s CPU ( 411 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 5 calls, 0.000 s avg)
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cft3s : 0.17s CPU ( 3787 calls, 0.000 s avg)
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interpolate : 0.00s CPU
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davcio : 0.00s CPU ( 29 calls, 0.000 s avg)
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