mirror of https://github.com/QMCPACK/qmcpack.git
252 lines
9.5 KiB
Plaintext
252 lines
9.5 KiB
Plaintext
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Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Aug2017 at 17:40:48
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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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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = LDA ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 2253 2253 569 81313 81313 10131
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bravais-lattice index = 0
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lattice parameter (alat) = 1.0000 a.u.
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unit-cell volume = 53.9867 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 2.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 500.0000 Ry
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charge density cutoff = 2000.0000 Ry
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convergence threshold = 1.0E-08
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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 = LDA ( 1 1 0 0 0 0)
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celldm(1)= 1.000000 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) = ( 3.779452 0.000000 0.000000 )
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a(2) = ( 0.000000 3.779452 0.000000 )
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a(3) = ( 0.000000 0.000000 3.779452 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 0.264589 0.000000 0.000000 )
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b(2) = ( 0.000000 0.264589 0.000000 )
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b(3) = ( 0.000000 0.000000 0.264589 )
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PseudoPot. # 1 for H read from file:
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./H.coulomb-ae.UPF
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MD5 check sum: 77822c82c66c143e367914000e4b9459
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1451 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00794 H ( 1.00)
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No symmetry found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 2.0897261 2.0897261 2.0897261 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.5529177 0.5529177 0.5529177 )
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number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0001
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 81313 G-vectors FFT dimensions: ( 54, 54, 54)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.77 Mb ( 10131, 5)
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NL pseudopotentials 0.00 Mb ( 10131, 0)
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Each V/rho on FFT grid 2.40 Mb ( 157464)
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Each G-vector array 0.62 Mb ( 81313)
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G-vector shells 0.00 Mb ( 606)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 3.09 Mb ( 10131, 20)
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Each subspace H/S matrix 0.01 Mb ( 20, 20)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 5)
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Arrays for rho mixing 19.22 Mb ( 157464, 8)
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Initial potential from superposition of free atoms
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starting charge 1.99998, renormalised to 2.00000
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Starting wfc are random
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 40.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 8.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.48E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.7 secs
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total energy = -3.32672510 Ry
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Harris-Foulkes estimate = -3.32703388 Ry
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estimated scf accuracy < 0.00697038 Ry
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iteration # 2 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.49E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -3.32672941 Ry
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Harris-Foulkes estimate = -3.32672934 Ry
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estimated scf accuracy < 0.00060954 Ry
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iteration # 3 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.05E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.9 secs
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total energy = -3.32672976 Ry
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Harris-Foulkes estimate = -3.32672978 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 4 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.15E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10131 PWs) bands (ev):
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-11.9063 13.3043 27.7450 28.2873 28.2873
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occupation numbers
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1.0000 0.0000 0.0000 0.0000 0.0000
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the Fermi energy is 8.1905 ev
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! total energy = -3.32672976 Ry
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Harris-Foulkes estimate = -3.32672976 Ry
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estimated scf accuracy < 9.3E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -0.23401053 Ry
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hartree contribution = 0.02535953 Ry
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xc contribution = -1.20174754 Ry
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ewald contribution = -1.91633122 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf_dR.save
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init_run : 0.28s CPU 0.15s WALL ( 1 calls)
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electrons : 1.71s CPU 0.88s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.08s CPU 0.04s WALL ( 1 calls)
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potinit : 0.09s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.18s CPU 0.59s WALL ( 5 calls)
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sum_band : 0.27s CPU 0.14s WALL ( 5 calls)
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v_of_rho : 0.14s CPU 0.07s WALL ( 5 calls)
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v_h : 0.06s CPU 0.03s WALL ( 5 calls)
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v_xc : 0.08s CPU 0.04s WALL ( 5 calls)
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mix_rho : 0.08s CPU 0.05s WALL ( 5 calls)
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Called by c_bands:
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cegterg : 1.18s CPU 0.59s WALL ( 5 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.17s CPU 0.58s WALL ( 20 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 14 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 18 calls)
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cegterg:over : 0.02s CPU 0.01s WALL ( 14 calls)
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cegterg:upda : 0.02s CPU 0.01s WALL ( 14 calls)
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cegterg:last : 0.01s CPU 0.00s WALL ( 7 calls)
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Called by h_psi:
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h_psi:vloc : 1.16s CPU 0.58s WALL ( 20 calls)
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General routines
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fft : 0.22s CPU 0.11s WALL ( 21 calls)
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fftw : 1.24s CPU 0.61s WALL ( 201 calls)
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Parallel routines
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fft_scatter : 0.05s CPU 0.03s WALL ( 222 calls)
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PWSCF : 2.30s CPU 1.29s WALL
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This run was terminated on: 17:40:49 29Aug2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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