mirror of https://gitlab.com/QEF/q-e.git
389 lines
14 KiB
Plaintext
389 lines
14 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:46: 2
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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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Presently no symmetry can be used with electric field
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
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gamma-point specific algorithms are used
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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 1072 1072 271 37384 37384 4657
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Max 1073 1073 274 37389 37389 4658
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Sum 2145 2145 545 74773 74773 9315
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 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 = SLA -PW -PBX -PBC -NONE ( 1 4 3 4 0 0)
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celldm(1)= 15.000000 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) = ( 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 1.000000 )
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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 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for H read from file:
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/home/pietro/espresso-svn/pseudo/HUSPBE.RRKJ3
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MD5 check sum: f4d00379d62f7fb62c40af863c256602
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Pseudo is Ultrasoft, Zval = 1.0
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RRKJ3 Ultrasoft PP, generated by Andrea Dal Corso code
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Using radial grid of 1061 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99940 O ( 1.00)
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H 1.00 1.00794 H ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0970059 0.0000000 0.0781087 )
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3 H tau( 3) = ( -0.0970059 0.0000000 0.0781087 )
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number of k points= 1 gaussian 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 0.0000000), wk = 2.0000000
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Dense grid: 37387 G-vectors FFT dimensions: ( 54, 54, 54)
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Estimated max dynamical RAM per process > 16.20MB
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Estimated total allocated dynamical RAM > 32.39MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001749
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starting charge 7.80759, renormalised to 8.00000
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negative rho (up, down): 1.792E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.3066 Ry au, -0.7793 Debye
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Dipole field -0.0011 Ry au,
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Potential amp. 0.0308 Ry
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Total length 13.5000 bohr
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Starting wfc are 6 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 21.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.0
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negative rho (up, down): 9.248E-03 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.5749 Ry au, 1.4612 Debye
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Dipole field 0.0021 Ry au,
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Potential amp. -0.0578 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 0.9 secs
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total energy = -34.06713077 Ry
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Harris-Foulkes estimate = -34.58932328 Ry
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estimated scf accuracy < 0.67375864 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.42E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.165E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.4087 Ry au, 1.0389 Debye
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Dipole field 0.0015 Ry au,
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Potential amp. -0.0411 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.0 secs
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total energy = -34.15427259 Ry
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Harris-Foulkes estimate = -34.39266471 Ry
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estimated scf accuracy < 0.48381726 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.05E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.647E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.6931 Ry au, 1.7618 Debye
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Dipole field 0.0026 Ry au,
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Potential amp. -0.0697 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.2 secs
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total energy = -34.26085543 Ry
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Harris-Foulkes estimate = -34.27138695 Ry
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estimated scf accuracy < 0.02007018 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.51E-04, avg # of iterations = 7.0
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negative rho (up, down): 3.910E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.7107 Ry au, 1.8064 Debye
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Dipole field 0.0026 Ry au,
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Potential amp. -0.0714 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.4 secs
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total energy = -34.26519131 Ry
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Harris-Foulkes estimate = -34.26515118 Ry
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estimated scf accuracy < 0.00017357 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-06, avg # of iterations = 12.0
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negative rho (up, down): 4.090E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.7167 Ry au, 1.8217 Debye
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Dipole field 0.0027 Ry au,
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Potential amp. -0.0721 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.5 secs
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total energy = -34.26521232 Ry
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Harris-Foulkes estimate = -34.26518109 Ry
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estimated scf accuracy < 0.00000671 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.38E-08, avg # of iterations = 2.0
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negative rho (up, down): 4.091E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.7172 Ry au, 1.8230 Debye
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Dipole field 0.0027 Ry au,
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Potential amp. -0.0721 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.7 secs
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total energy = -34.26521268 Ry
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Harris-Foulkes estimate = -34.26521023 Ry
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estimated scf accuracy < 0.00000052 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.55E-09, avg # of iterations = 2.0
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negative rho (up, down): 4.093E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.7172 Ry au, 1.8230 Debye
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Dipole field 0.0027 Ry au,
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Potential amp. -0.0721 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.8 secs
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total energy = -34.26521277 Ry
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Harris-Foulkes estimate = -34.26521275 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.41E-10, avg # of iterations = 2.0
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negative rho (up, down): 4.092E-02 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.7172 Ry au, 1.8230 Debye
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Dipole field 0.0027 Ry au,
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Potential amp. -0.0721 Ry
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Total length 13.5000 bohr
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total cpu time spent up to now is 1.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 4658 PWs) bands (ev):
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-24.8123 -12.5153 -8.9553 -6.8277 -1.5698 0.3816 0.7898 0.9857
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the Fermi energy is -5.3277 ev
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! total energy = -34.26521278 Ry
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Harris-Foulkes estimate = -34.26521285 Ry
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estimated scf accuracy < 4.9E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -57.73459214 Ry
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hartree contribution = 30.34771916 Ry
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xc contribution = -8.37144355 Ry
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ewald contribution = 1.49118840 Ry
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electric field correction = 0.00191534 Ry
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smearing contrib. (-TS) = -0.00000000 Ry
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convergence has been achieved in 8 iterations
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Writing output data file water.save
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init_run : 0.64s CPU 0.65s WALL ( 1 calls)
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electrons : 1.21s CPU 1.22s 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 : 0.09s CPU 0.09s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.38s CPU 0.39s WALL ( 8 calls)
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sum_band : 0.18s CPU 0.19s WALL ( 8 calls)
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v_of_rho : 0.54s CPU 0.54s WALL ( 9 calls)
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newd : 0.11s CPU 0.11s WALL ( 9 calls)
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mix_rho : 0.05s CPU 0.05s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls)
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regterg : 0.38s CPU 0.38s WALL ( 8 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
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addusdens : 0.10s CPU 0.10s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 0.30s CPU 0.31s WALL ( 44 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 44 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 35 calls)
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rdiaghg : 0.01s CPU 0.01s WALL ( 43 calls)
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Called by h_psi:
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h_psi:pot : 0.30s CPU 0.31s WALL ( 44 calls)
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h_psi:calbec : 0.01s CPU 0.02s WALL ( 44 calls)
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vloc_psi : 0.29s CPU 0.29s WALL ( 44 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 44 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 52 calls)
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fft : 0.22s CPU 0.21s WALL ( 115 calls)
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fftw : 0.30s CPU 0.30s WALL ( 254 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 0.08s CPU 0.08s WALL ( 369 calls)
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PWSCF : 1.96s CPU 1.98s WALL
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This run was terminated on: 9:46: 4 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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