mirror of https://gitlab.com/QEF/q-e.git
228 lines
8.9 KiB
Plaintext
228 lines
8.9 KiB
Plaintext
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Program PWSCF v.4.2 starts on 30Aug2010 at 7:49: 5
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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/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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-------------------------------------
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Parameters for Dispersion Correction:
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-------------------------------------
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atom VdW radius C_6
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C 2.744 60.710
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gamma-point specific algorithms are used
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bravais-lattice index = 4
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lattice parameter (a_0) = 4.6600 a.u.
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unit-cell volume = 227.8567 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 12
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.5000
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number of iterations used = 20 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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EXX-fraction = 0.00
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celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.384615 )
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PseudoPot. # 1 for C read from file C.pbe-van_bm.UPF
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MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 721 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 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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8 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
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2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
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4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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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 = 110.0125 ( 5458 G-vectors) FFT grid: ( 24, 24, 60)
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G cutoff = 39.6045 ( 1175 G-vectors) smooth grid: ( 15, 15, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.03 Mb ( 144, 12)
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NL pseudopotentials 0.07 Mb ( 144, 32)
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Each V/rho on FFT grid 0.53 Mb ( 34560)
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Each G-vector array 0.04 Mb ( 5458)
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G-vector shells 0.00 Mb ( 616)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 144, 48)
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Each subspace H/S matrix 0.02 Mb ( 48, 48)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 12)
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Arrays for rho mixing 10.55 Mb ( 34560, 20)
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Initial potential from superposition of free atoms
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starting charge 15.99984, renormalised to 16.00000
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Starting wfc are 16 atomic wfcs
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total cpu time spent up to now is 0.26 secs
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per-process dynamical memory: 12.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 0.56 secs
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total energy = -44.19156918 Ry
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Harris-Foulkes estimate = -44.45944085 Ry
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estimated scf accuracy < 0.67539230 Ry
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iteration # 2 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 4.22E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.63 secs
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total energy = -44.18907195 Ry
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Harris-Foulkes estimate = -44.22333289 Ry
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estimated scf accuracy < 0.09644316 Ry
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iteration # 3 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.03E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.70 secs
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total energy = -44.19766960 Ry
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Harris-Foulkes estimate = -44.19757591 Ry
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estimated scf accuracy < 0.00294783 Ry
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iteration # 4 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.84E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.77 secs
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total energy = -44.19780360 Ry
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Harris-Foulkes estimate = -44.19778959 Ry
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estimated scf accuracy < 0.00001715 Ry
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iteration # 5 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.07E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.84 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
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-11.7015 -11.2384 -0.8839 1.6716 5.7096 5.7101 5.8649 5.8653
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12.1734 16.7943 16.7949 16.8282
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the Fermi energy is 9.9679 ev
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! total energy = -44.19781648 Ry
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Harris-Foulkes estimate = -44.19780839 Ry
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estimated scf accuracy < 0.00000054 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -6.74545780 Ry
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hartree contribution = 12.73892728 Ry
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xc contribution = -14.27886241 Ry
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ewald contribution = -35.87244982 Ry
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Dispersion Correction = -0.03997375 Ry
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smearing contrib. (-TS) = 0.00000000 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 : 0.20s CPU 0.21s WALL ( 1 calls)
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electrons : 0.57s CPU 0.58s 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 : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.03s CPU 0.03s WALL ( 5 calls)
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sum_band : 0.08s CPU 0.08s WALL ( 5 calls)
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v_of_rho : 0.18s CPU 0.19s WALL ( 6 calls)
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newd : 0.07s CPU 0.07s WALL ( 6 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
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regterg : 0.03s CPU 0.03s WALL ( 5 calls)
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Called by *egterg:
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h_psi : 0.02s CPU 0.02s WALL ( 16 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 16 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 10 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 15 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 16 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 21 calls)
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fft : 0.11s CPU 0.11s WALL ( 91 calls)
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ffts : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 0.02s CPU 0.02s WALL ( 192 calls)
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interpolate : 0.02s CPU 0.02s WALL ( 11 calls)
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davcio : 0.00s CPU 0.00s WALL ( 5 calls)
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PWSCF : 0.85s CPU 0.89s WALL
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This run was terminated on: 7:49: 6 30Aug2010
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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