mirror of https://gitlab.com/QEF/q-e.git
245 lines
8.9 KiB
Plaintext
245 lines
8.9 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:22
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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 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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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 474 474 120 15666 15666 1952
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Max 476 476 121 15668 15668 1953
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Sum 1901 1901 481 62669 62669 7809
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (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 = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.3500
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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)= 20.000000 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 Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 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 Al 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: 62669 G-vectors FFT dimensions: ( 50, 50, 50)
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Occupations read from input
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2.0000 0.3333 0.3333 0.3333 0.0000 0.0000
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Estimated max dynamical RAM per process > 9.54Mb
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Estimated total allocated dynamical RAM > 38.17Mb
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.005717
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starting charge 2.99794, renormalised to 3.00000
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negative rho (up, down): 5.721E-03 0.000E+00
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Starting wfc are 4 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 9.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta=0.35
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.0
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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 = 2.33E-07, avg # of iterations = 11.0
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negative rho (up, down): 2.909E-03 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -3.87516236 Ry
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Harris-Foulkes estimate = -3.87508899 Ry
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estimated scf accuracy < 0.00000728 Ry
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iteration # 2 ecut= 15.00 Ry beta=0.35
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Davidson diagonalization with overlap
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ethr = 2.43E-07, avg # of iterations = 3.0
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negative rho (up, down): 3.284E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -3.87524740 Ry
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Harris-Foulkes estimate = -3.87516257 Ry
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estimated scf accuracy < 0.00000286 Ry
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iteration # 3 ecut= 15.00 Ry beta=0.35
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Davidson diagonalization with overlap
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ethr = 9.54E-08, avg # of iterations = 5.0
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negative rho (up, down): 9.165E-06 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -3.87524880 Ry
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Harris-Foulkes estimate = -3.87524796 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 4 ecut= 15.00 Ry beta=0.35
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Davidson diagonalization with overlap
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ethr = 1.74E-09, avg # of iterations = 3.0
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negative rho (up, down): 1.331E-08 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -3.87524911 Ry
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Harris-Foulkes estimate = -3.87524883 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 5 ecut= 15.00 Ry beta=0.35
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Davidson diagonalization with overlap
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ethr = 6.28E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev):
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-7.5788 -2.5531 -2.5531 -2.5531 -0.4278 0.7011
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highest occupied, lowest unoccupied level (ev): -2.5531 -0.4278
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! total energy = -3.87524912 Ry
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Harris-Foulkes estimate = -3.87524911 Ry
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estimated scf accuracy < 1.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.07453889 Ry
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hartree contribution = 1.65114339 Ry
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xc contribution = -1.17506967 Ry
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ewald contribution = -1.27678394 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 : 0.06s CPU 0.07s WALL ( 1 calls)
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electrons : 0.40s CPU 0.47s 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 : 0.02s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.28s CPU 0.33s WALL ( 6 calls)
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sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
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v_of_rho : 0.03s CPU 0.04s WALL ( 6 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 13 calls)
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cegterg : 0.28s CPU 0.33s WALL ( 6 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.22s CPU 0.25s WALL ( 38 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 31 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 36 calls)
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Called by h_psi:
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h_psi:pot : 0.22s CPU 0.25s WALL ( 38 calls)
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h_psi:calbec : 0.01s CPU 0.00s WALL ( 38 calls)
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vloc_psi : 0.21s CPU 0.24s WALL ( 38 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls)
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General routines
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calbec : 0.01s CPU 0.00s WALL ( 38 calls)
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fft : 0.03s CPU 0.04s WALL ( 25 calls)
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fftw : 0.22s CPU 0.26s WALL ( 322 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 : 0.04s CPU 0.07s WALL ( 347 calls)
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PWSCF : 0.50s CPU 0.59s WALL
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This run was terminated on: 15: 2:23 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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