mirror of https://gitlab.com/QEF/q-e.git
213 lines
7.8 KiB
Plaintext
213 lines
7.8 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:15
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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 1 processors
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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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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 121 121 55 869 869 229
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (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 = 0.7000
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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)= 7.500000 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 Al read from file:
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../../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 26.98000 Al( 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 145 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 2.14 MB
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Initial potential from superposition of free atoms
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starting charge 2.99794, renormalised to 3.00000
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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: 4.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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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 = 1.96E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 0.6 secs
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total energy = -4.18735482 Ry
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Harris-Foulkes estimate = -4.18815934 Ry
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estimated scf accuracy < 0.00586740 Ry
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iteration # 2 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.96E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -4.18735042 Ry
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Harris-Foulkes estimate = -4.18737959 Ry
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estimated scf accuracy < 0.00045532 Ry
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iteration # 3 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-05, avg # of iterations = 1.3
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total cpu time spent up to now is 0.9 secs
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total energy = -4.18735330 Ry
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Harris-Foulkes estimate = -4.18735322 Ry
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estimated scf accuracy < 0.00000031 Ry
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iteration # 4 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.2869 ev
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! total energy = -4.18735332 Ry
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Harris-Foulkes estimate = -4.18735332 Ry
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estimated scf accuracy < 3.7E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.93896698 Ry
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hartree contribution = 0.00984888 Ry
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xc contribution = -1.63465163 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = 0.00031698 Ry
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convergence has been achieved in 4 iterations
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Writing output data file aluminum.save
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init_run : 0.16s CPU 0.08s WALL ( 1 calls)
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electrons : 1.97s CPU 1.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.14s CPU 0.07s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.68s CPU 0.87s WALL ( 5 calls)
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sum_band : 0.29s CPU 0.15s WALL ( 5 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.03s WALL ( 1595 calls)
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cegterg : 1.64s CPU 0.84s WALL ( 725 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.49s CPU 0.74s WALL ( 2259 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 1389 calls)
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cdiaghg : 0.22s CPU 0.11s WALL ( 1969 calls)
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Called by h_psi:
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h_psi:pot : 1.47s CPU 0.74s WALL ( 2259 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 2259 calls)
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vloc_psi : 1.45s CPU 0.72s WALL ( 2259 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 2259 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 2259 calls)
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fft : 0.00s CPU 0.00s WALL ( 21 calls)
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fftw : 1.51s CPU 0.77s WALL ( 27470 calls)
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Parallel routines
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fft_scatter : 0.13s CPU 0.06s WALL ( 27491 calls)
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PWSCF : 2.34s CPU 1.20s WALL
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This run was terminated on: 10:50:16 25Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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