mirror of https://gitlab.com/QEF/q-e.git
279 lines
11 KiB
Plaintext
279 lines
11 KiB
Plaintext
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Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:54
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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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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/wiki/index.php/Citing_Quantum-ESPRESSO
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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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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 TF mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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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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MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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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 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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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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Auxiliary wavefunctions 0.10 Mb ( 169, 40)
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Each subspace H/S matrix 0.02 Mb ( 40, 40)
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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 0.43 secs
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per-process dynamical memory: 5.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.9
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total cpu time spent up to now is 0.52 secs
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total energy = -87.76243369 Ry
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Harris-Foulkes estimate = -87.89694855 Ry
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estimated scf accuracy < 0.24974181 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.27E-03, avg # of iterations = 1.1
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total cpu time spent up to now is 0.57 secs
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total energy = -87.82862582 Ry
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Harris-Foulkes estimate = -87.83350664 Ry
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estimated scf accuracy < 0.01160685 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.06E-04, avg # of iterations = 1.6
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negative rho (up, down): 0.650E-05 0.000E+00
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total cpu time spent up to now is 0.62 secs
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total energy = -87.83068897 Ry
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Harris-Foulkes estimate = -87.83067630 Ry
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estimated scf accuracy < 0.00028544 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.59E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 0.68 secs
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total energy = -87.83068480 Ry
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Harris-Foulkes estimate = -87.83070501 Ry
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estimated scf accuracy < 0.00003566 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.24E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.74 secs
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total energy = -87.83069573 Ry
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Harris-Foulkes estimate = -87.83069882 Ry
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estimated scf accuracy < 0.00001040 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.45E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.79 secs
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total energy = -87.83069580 Ry
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Harris-Foulkes estimate = -87.83069647 Ry
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estimated scf accuracy < 0.00000150 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.36E-08, avg # of iterations = 1.2
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total cpu time spent up to now is 0.84 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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4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 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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7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
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38.3699 38.4662
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229
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37.6064 37.6064
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.7919 10.4196 11.6191 11.9026 11.9026 12.3692 32.3364 32.3364
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33.7585 34.5388
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7555 10.3166 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704
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31.2986 35.1290
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6198 10.6628 10.8812 11.7278 12.0750 14.1915 24.5905 26.0214
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35.8947 37.3859
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (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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28.1776 32.9153
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0175 10.6636 10.6636 12.0421 12.8429 20.9456 20.9456 23.1289
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24.0486 44.6507
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the Fermi energy is 15.2763 ev
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! total energy = -87.83069607 Ry
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Harris-Foulkes estimate = -87.83069607 Ry
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estimated scf accuracy < 3.0E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.22275284 Ry
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hartree contribution = 18.87923799 Ry
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xc contribution = -14.05431340 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 7 iterations
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Writing output data file pwscf.save
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init_run : 0.38s CPU 0.38s WALL ( 1 calls)
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electrons : 0.39s CPU 0.41s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.21s CPU 0.21s WALL ( 7 calls)
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sum_band : 0.10s CPU 0.10s WALL ( 7 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
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newd : 0.06s CPU 0.06s WALL ( 8 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 120 calls)
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cegterg : 0.19s CPU 0.20s WALL ( 56 calls)
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Called by *egterg:
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h_psi : 0.13s CPU 0.13s WALL ( 183 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 183 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 119 calls)
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cdiaghg : 0.04s CPU 0.04s WALL ( 175 calls)
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Called by h_psi:
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add_vuspsi : 0.01s CPU 0.00s WALL ( 183 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 239 calls)
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fft : 0.03s CPU 0.03s WALL ( 67 calls)
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ffts : 0.00s CPU 0.00s WALL ( 15 calls)
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fftw : 0.11s CPU 0.11s WALL ( 3302 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 15 calls)
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davcio : 0.00s CPU 0.00s WALL ( 176 calls)
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PWSCF : 0.89s CPU 0.92s WALL
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This run was terminated on: 7:45:55 30Aug2010
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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