mirror of https://gitlab.com/QEF/q-e.git
287 lines
11 KiB
Plaintext
287 lines
11 KiB
Plaintext
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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 1
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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/quote
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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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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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WARNING: atomic wfc # 6 for atom type 1 has zero norm
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WARNING: atomic wfc # 7 for atom type 1 has zero norm
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 313 121 43 3719 941 181
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bravais-lattice index = 2
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lattice parameter (alat) = 6.8049 a.u.
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unit-cell volume = 78.7769 (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= 20
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kinetic-energy cutoff = 20.0000 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 PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 6.804868 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 alat)
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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/alat)
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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:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
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MD5 check sum: 12d8352882989a2866661a2a32bec440
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Pseudo is Ultrasoft + core correction, 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 1199 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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Cu 11.00 1.00000 Cu( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
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k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
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Dense grid: 3719 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 941 G-vectors FFT dimensions: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.04 Mb ( 129, 20)
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NL pseudopotentials 0.04 Mb ( 129, 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 ( 3719)
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G-vector shells 0.00 Mb ( 80)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.16 Mb ( 129, 80)
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Each subspace H/S matrix 0.10 Mb ( 80, 80)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 20)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Check: negative/imaginary core charge= -0.000110 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001154
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starting charge 10.99970, renormalised to 11.00000
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negative rho (up, down): 1.154E-03 0.000E+00
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Starting wfc are 13 randomized atomic wfcs + 7 random wfc
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total cpu time spent up to now is 0.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.8
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negative rho (up, down): 1.092E-03 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -108.16299926 Ry
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Harris-Foulkes estimate = -108.36085926 Ry
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estimated scf accuracy < 0.25991417 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.36E-03, avg # of iterations = 2.2
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negative rho (up, down): 1.040E-03 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -108.24071641 Ry
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Harris-Foulkes estimate = -108.41214498 Ry
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estimated scf accuracy < 0.36643844 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.36E-03, avg # of iterations = 1.2
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negative rho (up, down): 1.115E-03 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -108.29634316 Ry
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Harris-Foulkes estimate = -108.29604276 Ry
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estimated scf accuracy < 0.00029374 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.67E-06, avg # of iterations = 2.8
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negative rho (up, down): 1.139E-03 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -108.29650192 Ry
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Harris-Foulkes estimate = -108.29650204 Ry
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estimated scf accuracy < 0.00010523 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.57E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.144E-03 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -108.29652772 Ry
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Harris-Foulkes estimate = -108.29652554 Ry
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estimated scf accuracy < 0.00000240 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.18E-08, avg # of iterations = 1.0
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negative rho (up, down): 1.147E-03 0.000E+00
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total cpu time spent up to now is 1.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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3.9209 10.0943 10.0943 10.0943 10.9113 10.9113 36.3292 38.9564
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38.9564 38.9564 42.9465 42.9465 42.9465 45.1162 50.2608 50.2608
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50.2608 55.2131 55.2131 61.1979
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k =-0.3333 0.3333-0.3333 ( 117 PWs) bands (ev):
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7.2830 10.1710 10.1721 10.1721 11.2186 11.2186 22.1641 35.5477
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36.1826 36.1826 41.1614 41.1614 44.0047 52.0321 52.0321 55.0975
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65.7137 66.9505 68.5311 68.5311
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k = 0.0000 0.6667 0.0000 ( 129 PWs) bands (ev):
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7.9491 9.0377 11.1473 11.1638 11.1638 11.3230 27.2616 28.5328
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28.5328 31.9271 34.5383 54.4490 54.4490 55.9067 57.3851 58.0799
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62.2558 62.2558 64.2107 68.7696
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k = 0.6667-0.0000 0.6667 ( 116 PWs) bands (ev):
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9.0900 9.2821 9.9939 10.8441 11.2940 16.6288 19.3912 22.0114
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30.2888 33.7001 47.6644 48.9135 48.9396 52.6967 54.2227 61.4173
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62.9656 67.7539 71.5644 73.2392
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the Fermi energy is 11.5335 ev
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! total energy = -108.29652830 Ry
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Harris-Foulkes estimate = -108.29652797 Ry
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estimated scf accuracy < 0.00000018 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -19.25715985 Ry
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hartree contribution = 25.47493665 Ry
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xc contribution = -32.99102906 Ry
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ewald contribution = -81.52521394 Ry
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smearing contrib. (-TS) = 0.00193790 Ry
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convergence has been achieved in 6 iterations
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Writing output data file Cu.save
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init_run : 0.62s CPU 0.63s WALL ( 1 calls)
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electrons : 0.47s CPU 0.49s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.25s CPU 0.25s WALL ( 6 calls)
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sum_band : 0.11s CPU 0.12s WALL ( 6 calls)
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v_of_rho : 0.06s CPU 0.07s WALL ( 7 calls)
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newd : 0.06s CPU 0.07s WALL ( 7 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls)
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cegterg : 0.24s CPU 0.24s WALL ( 24 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
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addusdens : 0.07s CPU 0.08s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.11s CPU 0.12s WALL ( 80 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 80 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 52 calls)
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cdiaghg : 0.08s CPU 0.08s WALL ( 76 calls)
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Called by h_psi:
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add_vuspsi : 0.01s CPU 0.01s WALL ( 80 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 104 calls)
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fft : 0.03s CPU 0.03s WALL ( 108 calls)
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ffts : 0.00s CPU 0.00s WALL ( 13 calls)
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fftw : 0.08s CPU 0.08s WALL ( 2944 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 13 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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fft_scatter : 0.01s CPU 0.01s WALL ( 3065 calls)
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PWSCF : 1.25s CPU 1.40s WALL
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This run was terminated on: 19: 5: 2 23Jul2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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