mirror of https://gitlab.com/QEF/q-e.git
260 lines
9.6 KiB
Plaintext
260 lines
9.6 KiB
Plaintext
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Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:11:58
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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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Serial version
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Reading input from paw-atom_l=2.in
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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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gamma-point specific algorithms are 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 2335 2335 583 74249 74249 9377
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Tot 1168 1168 292
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bravais-lattice index = 2
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lattice parameter (alat) = 26.0000 a.u.
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unit-cell volume = 4394.0000 (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 = 11.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 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 = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 26.000000 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) = ( -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 Cu read from file:
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Cu.pbe-kjpaw.UPF
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MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1199 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 0
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l(4) = 0
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 1.00000 Cu( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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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: 37125 G-vectors FFT dimensions: ( 60, 60, 60)
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Occupations read from input
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2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000
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0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.64 Mb ( 4689, 9)
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NL pseudopotentials 1.29 Mb ( 4689, 18)
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Each V/rho on FFT grid 3.30 Mb ( 216000)
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Each G-vector array 0.28 Mb ( 37125)
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G-vector shells 0.00 Mb ( 574)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.29 Mb ( 4689, 36)
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Each subspace H/S matrix 0.01 Mb ( 36, 36)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
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Arrays for rho mixing 26.37 Mb ( 216000, 8)
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Check: negative/imaginary core charge= -0.000001 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.011950
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starting charge 10.99972, renormalised to 11.00000
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negative rho (up, down): 1.195E-02 0.000E+00
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Starting wfc are 9 randomized atomic wfcs
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total cpu time spent up to now is 2.4 secs
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per-process dynamical memory: 29.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 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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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 = 3.25E-07, avg # of iterations = 5.0
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negative rho (up, down): 1.050E-02 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -212.94062941 Ry
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Harris-Foulkes estimate = -212.94268263 Ry
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estimated scf accuracy < 0.00041694 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.79E-06, avg # of iterations = 4.0
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negative rho (up, down): 1.027E-02 0.000E+00
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total cpu time spent up to now is 4.7 secs
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total energy = -212.94154311 Ry
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Harris-Foulkes estimate = -212.94293968 Ry
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estimated scf accuracy < 0.00234296 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.79E-06, avg # of iterations = 3.0
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negative rho (up, down): 9.899E-03 0.000E+00
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total cpu time spent up to now is 5.6 secs
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total energy = -212.94180295 Ry
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Harris-Foulkes estimate = -212.94193747 Ry
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estimated scf accuracy < 0.00023588 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.14E-06, avg # of iterations = 2.0
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negative rho (up, down): 9.818E-03 0.000E+00
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total cpu time spent up to now is 6.5 secs
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total energy = -212.94183688 Ry
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Harris-Foulkes estimate = -212.94184533 Ry
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estimated scf accuracy < 0.00001341 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.22E-07, avg # of iterations = 3.0
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negative rho (up, down): 9.828E-03 0.000E+00
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total cpu time spent up to now is 7.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev):
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-4.6438 -4.6438 -4.6438 -4.6436 -4.6436 -4.2657 -0.2014 -0.2012
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-0.2012
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highest occupied, lowest unoccupied level (ev): -4.2657 -0.2014
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! total energy = -212.94184157 Ry
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Harris-Foulkes estimate = -212.94184171 Ry
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estimated scf accuracy < 0.00000021 Ry
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total all-electron energy = -3309.698859 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -135.98841164 Ry
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hartree contribution = 59.89007987 Ry
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xc contribution = -19.39988628 Ry
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ewald contribution = -21.33724282 Ry
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one-center paw contrib. = -96.10638071 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save
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init_run : 1.92s CPU 2.03s WALL ( 1 calls)
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electrons : 4.63s CPU 5.04s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
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potinit : 0.45s CPU 0.49s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.07s CPU 1.12s WALL ( 6 calls)
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sum_band : 0.91s CPU 1.07s WALL ( 6 calls)
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v_of_rho : 1.14s CPU 1.18s WALL ( 6 calls)
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newd : 0.54s CPU 0.69s WALL ( 6 calls)
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PAW_pot : 1.42s CPU 1.47s WALL ( 6 calls)
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mix_rho : 0.04s CPU 0.05s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.04s WALL ( 13 calls)
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regterg : 1.03s CPU 1.08s WALL ( 6 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
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addusdens : 0.67s CPU 0.82s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.91s CPU 0.95s WALL ( 26 calls)
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s_psi : 0.02s CPU 0.03s WALL ( 26 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 19 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
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Called by h_psi:
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add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls)
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General routines
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calbec : 0.04s CPU 0.04s WALL ( 32 calls)
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fft : 0.47s CPU 0.48s WALL ( 80 calls)
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fftw : 0.85s CPU 0.90s WALL ( 248 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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PWSCF : 6.90s CPU 7.49s WALL
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This run was terminated on: 12:12: 6 8Jan2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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