mirror of https://gitlab.com/QEF/q-e.git
297 lines
11 KiB
Plaintext
297 lines
11 KiB
Plaintext
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Program PWSCF v.4.1 starts on 9Sep2009 at 16: 9:25
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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 acknowledge
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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/wiki/index.php/Citing_Quantum-ESPRESSO
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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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Waiting for input...
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Warning: card &IONS ignored
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Warning: card / ignored
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Warning: card &EE ignored
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Warning: card WHICH_COMPENSATION='MARTYNA-TUCKERMAN' ignored
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Warning: card / ignored
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file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 5
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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-07
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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 (1434)
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celldm(1)= 12.000000 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 a_0)
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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/a_0)
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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 N read from file N.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1085 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 H.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 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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N 5.00 1.00000 N( 1.00)
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H 1.00 1.00000 H( 1.00)
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24 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
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3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
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4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
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5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8)
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NL pseudopotentials 0.59 Mb ( 2401, 16)
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Each V/rho on FFT grid 1.39 Mb ( 91125)
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Each G-vector array 0.15 Mb ( 19201)
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G-vector shells 0.00 Mb ( 368)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.59 Mb ( 2401, 32)
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Each subspace H/S matrix 0.01 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
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Arrays for rho mixing 11.12 Mb ( 91125, 8)
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000542
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 0.482E-03 0.000E+00
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 1.00 secs
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per-process dynamical memory: 18.0 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 = 2.0
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negative rho (up, down): 0.313E-02 0.000E+00
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total cpu time spent up to now is 1.26 secs
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total energy = -31.86634286 Ry
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Harris-Foulkes estimate = -33.54295088 Ry
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estimated scf accuracy < 2.22637098 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 = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.572E-02 0.000E+00
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total cpu time spent up to now is 1.54 secs
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total energy = -32.46965135 Ry
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Harris-Foulkes estimate = -32.84638527 Ry
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estimated scf accuracy < 0.66739080 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 = 8.34E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.120E-01 0.000E+00
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total cpu time spent up to now is 1.80 secs
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total energy = -32.60327993 Ry
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Harris-Foulkes estimate = -32.61003736 Ry
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estimated scf accuracy < 0.01228615 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 = 1.54E-04, avg # of iterations = 4.0
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negative rho (up, down): 0.102E-01 0.000E+00
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total cpu time spent up to now is 2.10 secs
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total energy = -32.60524514 Ry
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Harris-Foulkes estimate = -32.60590629 Ry
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estimated scf accuracy < 0.00125715 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 = 1.57E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.107E-01 0.000E+00
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total cpu time spent up to now is 2.38 secs
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total energy = -32.60537806 Ry
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Harris-Foulkes estimate = -32.60539886 Ry
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estimated scf accuracy < 0.00004264 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 = 5.33E-07, avg # of iterations = 4.0
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negative rho (up, down): 0.107E-01 0.000E+00
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total cpu time spent up to now is 2.68 secs
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total energy = -32.60538245 Ry
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Harris-Foulkes estimate = -32.60538360 Ry
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estimated scf accuracy < 0.00000321 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 = 4.01E-08, avg # of iterations = 1.0
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negative rho (up, down): 0.107E-01 0.000E+00
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total cpu time spent up to now is 2.91 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-27.0635 -15.8167 -15.8167 -15.8167 -1.2003 2.3349 2.3349 2.3349
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highest occupied, lowest unoccupied level (ev): -15.8167 -1.2003
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! total energy = -32.60538255 Ry
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Harris-Foulkes estimate = -32.60538256 Ry
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estimated scf accuracy < 0.00000003 Ry
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total all-electron energy = -113.904184 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -48.67516327 Ry
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hartree contribution = 24.14773070 Ry
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xc contribution = -8.20118702 Ry
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ewald contribution = 8.44118561 Ry
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one-center paw contrib. = -8.31794858 Ry
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charge density inside the Wigner-Seitz cell: 8.00000000
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reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
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Dipole moments (with respect to x0):
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Elect 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
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Ionic 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
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Total 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
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Electrons quadrupole moment -21.94556604 a.u.
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Ions quadrupole moment 12.00000000 a.u.
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Total quadrupole moment -9.94556604 a.u.
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********* MAKOV-PAYNE CORRECTION *********
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Makov-Payne correction with Madelung constant = 2.8373
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Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
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0.02410873 Ry = 0.328 eV (2nd order, 1/a0^3)
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0.26055040 Ry = 3.545 eV (total)
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! Total+Makov-Payne energy = -32.34483215 Ry
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Corrected vacuum level = 5.58709386 eV
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convergence has been achieved in 7 iterations
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Writing output data file pwscf.save
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PWSCF : 2.99s CPU time, 3.12s wall time
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init_run : 0.69s CPU
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electrons : 1.92s CPU
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Called by init_run:
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wfcinit : 0.02s CPU
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potinit : 0.15s CPU
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Called by electrons:
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c_bands : 0.32s CPU ( 7 calls, 0.046 s avg)
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sum_band : 0.29s CPU ( 7 calls, 0.041 s avg)
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v_of_rho : 0.62s CPU ( 8 calls, 0.078 s avg)
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newd : 0.20s CPU ( 8 calls, 0.025 s avg)
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mix_rho : 0.11s CPU ( 7 calls, 0.016 s avg)
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Called by c_bands:
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init_us_2 : 0.02s CPU ( 15 calls, 0.001 s avg)
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regterg : 0.31s CPU ( 7 calls, 0.044 s avg)
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Called by *egterg:
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h_psi : 0.27s CPU ( 25 calls, 0.011 s avg)
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s_psi : 0.00s CPU ( 25 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 17 calls, 0.001 s avg)
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rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 25 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
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cft3 : 0.22s CPU ( 96 calls, 0.002 s avg)
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cft3s : 0.25s CPU ( 200 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 0.48s CPU ( 8 calls, 0.060 s avg)
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PAW_ddot : 0.07s CPU ( 57 calls, 0.001 s avg)
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PAW_symme : 0.00s CPU ( 8 calls, 0.000 s avg)
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