mirror of https://gitlab.com/QEF/q-e.git
258 lines
10 KiB
Plaintext
258 lines
10 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:26
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 1) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 152 152 44 4138 4138 602
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Max 153 153 45 4141 4141 603
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Sum 305 305 89 8279 8279 1205
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bravais-lattice index = 6
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lattice parameter (alat) = 7.0000 a.u.
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unit-cell volume = 686.0000 (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 = 20.0000 Ry
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charge density cutoff = 80.0000 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 = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.500000 )
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PseudoPot. # 1 for hy read from file:
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/home/pietro/espresso-svn/pseudo/H_US.van
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MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 399 points, 1 beta functions with:
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l(1) = 0
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Q(r) pseudized with 8 coefficients, rinner = 0.500
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atomic species valence mass pseudopotential
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H 1.00 1.00000 hy( 1.00)
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4 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.3500000 0.3500000 0.8900000 )
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2 H tau( 2) = ( 0.3500000 0.3500000 1.1100000 )
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number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0312500), wk = 0.5000000
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k( 2) = ( 0.0000000 0.0000000 0.0937500), wk = 0.5000000
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k( 3) = ( 0.0000000 0.0000000 0.1562500), wk = 0.5000000
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k( 4) = ( 0.0000000 0.0000000 0.2187500), wk = 0.5000000
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Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40)
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Estimated max dynamical RAM per process > 2.75MB
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Estimated total allocated dynamical RAM > 5.50MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.002413
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starting charge 1.99998, renormalised to 2.00000
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negative rho (up, down): 2.413E-03 0.000E+00
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Starting wfc are 2 randomized atomic wfcs + 3 random wfc
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 5.4 Mb
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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 = 5.8
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negative rho (up, down): 5.189E-03 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -2.33451772 Ry
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Harris-Foulkes estimate = -2.36796442 Ry
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estimated scf accuracy < 0.07046686 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 = 3.52E-03, avg # of iterations = 1.0
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negative rho (up, down): 5.628E-03 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -2.34083903 Ry
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Harris-Foulkes estimate = -2.34087998 Ry
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estimated scf accuracy < 0.00046211 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 = 2.31E-05, avg # of iterations = 3.2
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negative rho (up, down): 5.684E-03 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -2.34087720 Ry
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Harris-Foulkes estimate = -2.34087148 Ry
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estimated scf accuracy < 0.00001714 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 = 8.57E-07, avg # of iterations = 1.8
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negative rho (up, down): 5.691E-03 0.000E+00
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev):
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-10.1933 -0.8411 -0.4300 2.8094 5.7313
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k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev):
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-10.1940 -1.1240 -0.0105 2.6899 5.5065
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k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev):
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-10.1945 -1.3243 0.4300 2.4642 5.2516
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k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev):
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-10.1942 -1.4264 0.7677 2.2320 5.1035
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the Fermi energy is -2.2316 ev
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! total energy = -2.34087748 Ry
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Harris-Foulkes estimate = -2.34087751 Ry
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estimated scf accuracy < 0.00000005 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -2.75951447 Ry
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hartree contribution = 1.45710985 Ry
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xc contribution = -1.28749077 Ry
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ewald contribution = 0.24901790 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 H2.save
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init_run : 0.03s CPU 0.03s WALL ( 1 calls)
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electrons : 0.06s CPU 0.07s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s 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 : 0.03s CPU 0.04s WALL ( 4 calls)
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sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
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newd : 0.00s CPU 0.00s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 36 calls)
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cegterg : 0.03s CPU 0.04s WALL ( 16 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls)
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addusdens : 0.00s CPU 0.00s WALL ( 4 calls)
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Called by *egterg:
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h_psi : 0.01s CPU 0.03s WALL ( 67 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 67 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 47 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 63 calls)
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Called by h_psi:
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h_psi:pot : 0.01s CPU 0.02s WALL ( 67 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 67 calls)
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vloc_psi : 0.01s CPU 0.02s WALL ( 67 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 67 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 83 calls)
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fft : 0.00s CPU 0.01s WALL ( 63 calls)
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fftw : 0.02s CPU 0.02s WALL ( 592 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 ( 655 calls)
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PWSCF : 0.12s CPU 0.13s WALL
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This run was terminated on: 10:10:27 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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