mirror of https://gitlab.com/QEF/q-e.git
451 lines
17 KiB
Plaintext
451 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:18
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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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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 210 69 27 2799 533 141
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Max 211 70 28 2802 534 142
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Sum 421 139 55 5601 1067 283
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bravais-lattice index = 2
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lattice parameter (alat) = 6.4800 a.u.
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unit-cell volume = 68.0244 (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 = 10.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 Ry
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convergence threshold = 1.0E-10
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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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.480000 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 Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 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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Ni 10.00 58.69000 Ni( 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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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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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Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.07MB
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Estimated total allocated dynamical RAM > 4.15MB
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Check: negative/imaginary core charge= -0.000015 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99966, renormalised to 10.00000
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Starting wfc are 6 randomized atomic wfcs + 3 random wfc
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total cpu time spent up to now is 0.5 secs
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per-process dynamical memory: 8.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.4
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total cpu time spent up to now is 0.6 secs
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total energy = -85.54853125 Ry
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Harris-Foulkes estimate = -85.80432975 Ry
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estimated scf accuracy < 0.33166236 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.32E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -85.61654244 Ry
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Harris-Foulkes estimate = -85.86376711 Ry
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estimated scf accuracy < 0.55388477 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.32E-03, avg # of iterations = 1.5
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total cpu time spent up to now is 0.7 secs
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total energy = -85.71643523 Ry
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Harris-Foulkes estimate = -85.71642714 Ry
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estimated scf accuracy < 0.00006721 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.72E-07, avg # of iterations = 3.6
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total cpu time spent up to now is 0.8 secs
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total energy = -85.71699090 Ry
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Harris-Foulkes estimate = -85.71699340 Ry
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estimated scf accuracy < 0.00001388 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.39E-07, 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 = -85.71699085 Ry
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Harris-Foulkes estimate = -85.71699166 Ry
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estimated scf accuracy < 0.00000223 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-08, avg # of iterations = 1.2
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total cpu time spent up to now is 0.9 secs
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total energy = -85.71699092 Ry
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Harris-Foulkes estimate = -85.71699092 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.81E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 1.0 secs
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total energy = -85.71699093 Ry
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Harris-Foulkes estimate = -85.71699093 Ry
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estimated scf accuracy < 8.4E-09 Ry
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iteration # 8 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.37E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -85.71699093 Ry
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Harris-Foulkes estimate = -85.71699093 Ry
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estimated scf accuracy < 2.7E-10 Ry
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iteration # 9 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.66E-12, avg # of iterations = 1.4
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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 ( 137 PWs) bands (ev):
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5.7640 13.0169 13.0169 13.0169 14.2901 14.2901 39.8587 44.2861
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44.2861
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k =-0.1250 0.1250-0.1250 ( 138 PWs) bands (ev):
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6.4057 12.8456 13.1537 13.1537 14.2410 14.2410 37.3002 41.0711
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43.4724
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k =-0.2500 0.2500-0.2500 ( 138 PWs) bands (ev):
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8.1304 12.6122 13.2540 13.2540 14.3878 14.3878 30.7201 40.0641
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42.4140
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k =-0.3750 0.3750-0.3750 ( 144 PWs) bands (ev):
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9.8365 13.0824 13.0824 13.3954 14.8613 14.8613 24.8504 38.8353
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41.7056
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k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
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10.2306 12.9814 12.9814 14.9663 15.1057 15.1057 21.7345 38.3053
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41.4395
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k = 0.0000 0.2500 0.0000 ( 137 PWs) bands (ev):
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6.6163 12.6909 13.2748 13.2748 13.9964 14.4066 38.8383 40.4898
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40.4898
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k =-0.1250 0.3750-0.1250 ( 140 PWs) bands (ev):
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7.9835 12.3682 13.3309 13.4930 14.0694 14.5762 33.3128 38.5160
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38.8328
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k =-0.2500 0.5000-0.2500 ( 142 PWs) bands (ev):
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9.8291 12.4038 12.9828 13.4156 14.9552 15.0742 27.0161 37.3872
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37.6986
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k = 0.6250-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.5696 12.6587 13.2559 13.3930 15.1223 16.8587 22.3279 35.7386
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38.2650
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k = 0.5000-0.2500 0.5000 ( 134 PWs) bands (ev):
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10.4863 12.7683 13.1831 13.2561 14.7898 16.4137 23.5839 34.7030
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39.8559
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k = 0.3750-0.1250 0.3750 ( 140 PWs) bands (ev):
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9.2800 12.4122 13.0799 13.4434 14.1630 15.2003 29.0344 34.7061
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41.7941
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k = 0.2500 0.0000 0.2500 ( 141 PWs) bands (ev):
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7.4203 12.5769 13.2708 13.3826 13.9674 14.5255 35.2370 36.0540
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43.7512
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k = 0.0000 0.5000 0.0000 ( 133 PWs) bands (ev):
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8.8185 11.9433 13.5633 13.9841 13.9841 14.6928 35.7446 35.7446
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36.5122
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k =-0.1250 0.6250-0.1250 ( 137 PWs) bands (ev):
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10.1448 11.6658 13.2778 14.1377 15.0013 15.2437 30.0595 33.5411
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34.3363
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k = 0.7500-0.2500 0.7500 ( 132 PWs) bands (ev):
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11.0390 11.7650 13.0153 13.9739 15.1647 17.9749 24.4742 30.8587
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34.5650
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k = 0.6250-0.1250 0.6250 ( 129 PWs) bands (ev):
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11.3779 12.0191 12.7512 13.8339 14.8124 19.2823 22.9868 29.1548
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36.4806
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k = 0.5000 0.0000 0.5000 ( 138 PWs) bands (ev):
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10.8712 12.2510 12.5540 13.7767 14.2278 16.7336 27.6950 29.0997
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39.7544
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k = 0.0000 0.7500 0.0000 ( 129 PWs) bands (ev):
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10.3193 11.2444 14.8631 14.8631 14.9860 15.1708 29.6838 32.2495
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32.2495
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k = 0.8750-0.1250 0.8750 ( 131 PWs) bands (ev):
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10.6127 11.1841 14.2669 14.7871 15.2198 18.1452 26.8835 28.1700
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31.9108
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k = 0.7500 0.0000 0.7500 ( 134 PWs) bands (ev):
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11.1525 11.4874 13.3323 14.4648 15.0035 21.5483 23.1946 26.1056
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33.4563
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k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev):
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10.3624 10.9680 15.1097 15.3000 15.3000 17.8815 25.4092 30.9153
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30.9153
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k =-0.2500 0.5000 0.0000 ( 137 PWs) bands (ev):
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9.4686 12.0582 13.0045 13.9986 14.0839 15.2404 31.6243 32.3004
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38.0097
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k = 0.6250-0.3750 0.8750 ( 136 PWs) bands (ev):
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10.8974 12.1261 12.6074 13.8343 14.7417 16.8500 25.9108 31.7151
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35.0131
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k = 0.5000-0.2500 0.7500 ( 132 PWs) bands (ev):
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11.2113 12.1121 12.8609 13.6879 15.0129 19.0810 22.0954 32.2766
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33.2910
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k = 0.7500-0.2500 1.0000 ( 129 PWs) bands (ev):
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10.8291 11.5071 13.2135 14.6633 14.8586 17.1885 28.9125 29.5356
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30.6284
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.3204 11.6971 12.8290 14.2945 15.1218 20.5899 24.0227 27.9095
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30.2346
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k = 0.5000 0.0000 0.7500 ( 134 PWs) bands (ev):
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11.6706 11.9585 12.2769 14.1272 14.8665 19.7148 24.8248 27.2593
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32.1377
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k =-0.2500-1.0000 0.0000 ( 130 PWs) bands (ev):
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10.7945 11.2826 13.8421 14.7249 15.3007 20.0314 25.5896 27.8276
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28.9522
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k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev):
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11.3621 12.2447 12.2447 14.1973 15.3013 23.6621 23.6621 26.0411
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27.2672
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the Fermi energy is 15.1351 ev
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! total energy = -85.71699093 Ry
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Harris-Foulkes estimate = -85.71699093 Ry
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estimated scf accuracy < 2.0E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 0.28359697 Ry
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hartree contribution = 14.35495848 Ry
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xc contribution = -29.60098420 Ry
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ewald contribution = -70.75404435 Ry
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smearing contrib. (-TS) = -0.00051783 Ry
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convergence has been achieved in 9 iterations
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Writing output data file ni.save
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init_run : 0.44s CPU 0.44s WALL ( 1 calls)
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electrons : 0.58s CPU 0.59s 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 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.37s CPU 0.38s WALL ( 9 calls)
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sum_band : 0.12s CPU 0.13s WALL ( 9 calls)
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v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls)
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newd : 0.07s CPU 0.08s WALL ( 10 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 551 calls)
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cegterg : 0.36s CPU 0.35s WALL ( 261 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 261 calls)
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addusdens : 0.08s CPU 0.08s WALL ( 9 calls)
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Called by *egterg:
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h_psi : 0.21s CPU 0.20s WALL ( 831 calls)
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s_psi : 0.01s CPU 0.02s WALL ( 831 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 541 calls)
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cdiaghg : 0.09s CPU 0.10s WALL ( 802 calls)
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Called by h_psi:
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h_psi:pot : 0.21s CPU 0.19s WALL ( 831 calls)
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h_psi:calbec : 0.03s CPU 0.02s WALL ( 831 calls)
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vloc_psi : 0.18s CPU 0.16s WALL ( 831 calls)
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add_vuspsi : 0.00s CPU 0.02s WALL ( 831 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 1092 calls)
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fft : 0.02s CPU 0.01s WALL ( 86 calls)
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ffts : 0.00s CPU 0.00s WALL ( 19 calls)
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fftw : 0.18s CPU 0.15s WALL ( 14279 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 19 calls)
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davcio : 0.00s CPU 0.00s WALL ( 29 calls)
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Parallel routines
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fft_scatter : 0.06s CPU 0.04s WALL ( 14384 calls)
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PWSCF : 1.13s CPU 1.15s WALL
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This run was terminated on: 15:26:20 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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