mirror of https://gitlab.com/QEF/q-e.git
312 lines
12 KiB
Plaintext
312 lines
12 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6: 1
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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 & OpenMP), running on 8 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 2
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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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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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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 1591 794 198 114643 40525 5074
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Max 1594 797 199 114648 40530 5081
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Sum 6369 3181 793 458581 162113 20303
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bravais-lattice index = 0
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 9599.9886 (a.u.)^3
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number of atoms/cell = 3
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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 = 25.0000 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 = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Effective Screening Medium Method
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=================================
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Ordinary Periodic Boundary Conditions
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grid points for fit at edges = 4
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celldm(1)= 19.999992 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 1.200000 )
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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 0.833333 )
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PseudoPot. # 1 for H read from file:
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/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/H.pbe-van_ak.UPF
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MD5 check sum: 077eb6d537518a38cb46c6de387227b7
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 615 points, 1 beta functions with:
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l(1) = 0
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Q(r) pseudized with 8 coefficients, rinner = 0.800
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PseudoPot. # 2 for O read from file:
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/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/O.pbe-van_ak.UPF
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MD5 check sum: 78c19812648e8988a0fe644b0f25305e
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 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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H 1.00 1.00794 H ( 1.00)
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O 6.00 55.84700 O ( 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 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 )
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2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
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3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
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number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300
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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: 229291 G-vectors FFT dimensions: ( 96, 96, 120)
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Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80)
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Estimated max dynamical RAM per process > 45.72MB
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Estimated total allocated dynamical RAM > 182.89MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.002904
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starting charge 7.99998, renormalised to 8.00000
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negative rho (up, down): 2.904E-03 0.000E+00
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Starting wfc are 6 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 1.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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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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negative rho (up, down): 2.997E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -34.38954834 Ry
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Harris-Foulkes estimate = -34.57127197 Ry
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estimated scf accuracy < 0.44378693 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.55E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.701E-03 0.000E+00
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total cpu time spent up to now is 2.5 secs
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total energy = -34.42662395 Ry
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Harris-Foulkes estimate = -34.44037537 Ry
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estimated scf accuracy < 0.04574427 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.72E-04, avg # of iterations = 3.0
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negative rho (up, down): 9.317E-03 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -34.42836850 Ry
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Harris-Foulkes estimate = -34.43238564 Ry
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estimated scf accuracy < 0.01327854 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.66E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.083E-02 0.000E+00
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total cpu time spent up to now is 3.9 secs
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total energy = -34.42865574 Ry
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Harris-Foulkes estimate = -34.42992413 Ry
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estimated scf accuracy < 0.00292845 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.66E-05, avg # of iterations = 4.0
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negative rho (up, down): 9.200E-03 0.000E+00
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total cpu time spent up to now is 4.7 secs
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total energy = -34.42913698 Ry
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Harris-Foulkes estimate = -34.42915694 Ry
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estimated scf accuracy < 0.00003482 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.35E-07, avg # of iterations = 8.0
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negative rho (up, down): 8.950E-03 0.000E+00
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total cpu time spent up to now is 5.5 secs
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total energy = -34.42914393 Ry
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Harris-Foulkes estimate = -34.42914460 Ry
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estimated scf accuracy < 0.00001397 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.75E-07, avg # of iterations = 2.0
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negative rho (up, down): 8.735E-03 0.000E+00
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total cpu time spent up to now is 6.2 secs
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total energy = -34.42914495 Ry
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Harris-Foulkes estimate = -34.42914565 Ry
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estimated scf accuracy < 0.00000102 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.27E-08, avg # of iterations = 2.0
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negative rho (up, down): 8.989E-03 0.000E+00
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total cpu time spent up to now is 6.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev):
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-25.2127 -12.9940 -9.1815 -7.1440 -1.0677 -0.0518 0.3743 0.4918
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the Fermi energy is -6.8004 ev
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! total energy = -34.42914446 Ry
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Harris-Foulkes estimate = -34.42914511 Ry
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estimated scf accuracy < 0.00000018 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -65.54740095 Ry
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hartree contribution = 34.21803356 Ry
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xc contribution = -8.40337372 Ry
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ewald contribution = 5.30185727 Ry
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smearing contrib. (-TS) = 0.00173937 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = -0.00183981 -0.00032426 -0.00154706
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atom 2 type 1 force = 0.00089110 -0.00025910 0.00075452
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atom 3 type 1 force = 0.00094871 0.00058337 0.00079255
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Total force = 0.003030 Total SCF correction = 0.001216
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing output data file H2O_pbc.save
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init_run : 0.99s CPU 1.01s WALL ( 1 calls)
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electrons : 5.68s CPU 5.85s WALL ( 1 calls)
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forces : 0.37s CPU 0.40s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.52s CPU 0.51s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.70s CPU 0.71s WALL ( 8 calls)
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sum_band : 1.53s CPU 1.48s WALL ( 8 calls)
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v_of_rho : 2.41s CPU 2.40s WALL ( 9 calls)
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newd : 0.72s CPU 0.84s WALL ( 9 calls)
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mix_rho : 0.31s CPU 0.39s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 17 calls)
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regterg : 0.68s CPU 0.70s WALL ( 8 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
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addusdens : 0.92s CPU 0.85s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 0.63s CPU 0.64s WALL ( 39 calls)
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s_psi : 0.01s CPU 0.00s WALL ( 39 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 30 calls)
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rdiaghg : 0.01s CPU 0.01s WALL ( 38 calls)
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Called by h_psi:
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h_psi:pot : 0.63s CPU 0.64s WALL ( 39 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 39 calls)
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vloc_psi : 0.61s CPU 0.62s WALL ( 39 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 39 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 51 calls)
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fft : 2.62s CPU 2.44s WALL ( 143 calls)
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ffts : 0.08s CPU 0.09s WALL ( 17 calls)
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fftw : 0.60s CPU 0.61s WALL ( 250 calls)
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interpolate : 0.42s CPU 0.42s WALL ( 17 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 : 1.25s CPU 1.33s WALL ( 410 calls)
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PWSCF : 7.14s CPU 7.39s WALL
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This run was terminated on: 23: 6: 9 21Aug2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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