mirror of https://gitlab.com/QEF/q-e.git
564 lines
22 KiB
Plaintext
564 lines
22 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10:12
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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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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 63 63 21 4799 4799 899
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Max 64 64 22 4814 4814 912
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Sum 253 253 85 19219 19219 3617
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bravais-lattice index = 0
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lattice parameter (alat) = 5.0000 a.u.
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unit-cell volume = 654.6195 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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 = 36.0000 Ry
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charge density cutoff = 144.0000 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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Effective Screening Medium Method
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=================================
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Boundary Conditions: Metal-Slab-Metal
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grid points for fit at edges = 4
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celldm(1)= 4.999998 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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 6.047126 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577351 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.165368 )
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PseudoPot. # 1 for C read from file:
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/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
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MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
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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 12.01070 C ( 1.00)
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12 Sym. Ops. (no inversion) found
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(note: 12 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
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number of k points= 19 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 = 0.0138889
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k( 2) = ( 0.0000000 0.0962251 0.0000000), wk = 0.0833333
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k( 3) = ( 0.0000000 0.1924502 0.0000000), wk = 0.0833333
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k( 4) = ( 0.0000000 0.2886753 0.0000000), wk = 0.0833333
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k( 5) = ( 0.0000000 0.3849004 0.0000000), wk = 0.0833333
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k( 6) = ( 0.0000000 0.4811254 0.0000000), wk = 0.0833333
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k( 7) = ( 0.0000000 -0.5773505 0.0000000), wk = 0.0416667
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k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333
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k( 9) = ( 0.0833333 0.2405627 0.0000000), wk = 0.1666667
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k( 10) = ( 0.0833333 0.3367878 0.0000000), wk = 0.1666667
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k( 11) = ( 0.0833333 0.4330129 0.0000000), wk = 0.1666667
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k( 12) = ( 0.0833333 0.5292380 0.0000000), wk = 0.1666667
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k( 13) = ( 0.1666667 0.2886753 0.0000000), wk = 0.0833333
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k( 14) = ( 0.1666667 0.3849004 0.0000000), wk = 0.1666667
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k( 15) = ( 0.1666667 0.4811254 0.0000000), wk = 0.1666667
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k( 16) = ( 0.1666667 0.5773505 0.0000000), wk = 0.0833333
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k( 17) = ( 0.2500000 0.4330129 0.0000000), wk = 0.0833333
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k( 18) = ( 0.2500000 0.5292380 0.0000000), wk = 0.1666667
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k( 19) = ( 0.3333333 0.5773505 0.0000000), wk = 0.0277778
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Dense grid: 19219 G-vectors FFT dimensions: ( 20, 20, 120)
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Estimated max dynamical RAM per process > 4.97MB
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Estimated total allocated dynamical RAM > 19.89MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000141
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starting charge 7.99993, renormalised to 8.00000
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negative rho (up, down): 1.408E-04 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.4
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negative rho (up, down): 3.161E-04 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -22.76977141 Ry
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Harris-Foulkes estimate = -22.81807283 Ry
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estimated scf accuracy < 0.08805116 Ry
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iteration # 2 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.10E-03, avg # of iterations = 3.9
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negative rho (up, down): 4.400E-04 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -22.79001306 Ry
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Harris-Foulkes estimate = -22.79142281 Ry
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estimated scf accuracy < 0.00305886 Ry
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iteration # 3 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 4 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 3.82E-05, avg # of iterations = 20.0
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negative rho (up, down): 6.040E-04 0.000E+00
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total cpu time spent up to now is 3.6 secs
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total energy = -22.79549162 Ry
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Harris-Foulkes estimate = -22.79567191 Ry
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estimated scf accuracy < 0.00046594 Ry
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iteration # 4 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 5.82E-06, avg # of iterations = 20.0
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negative rho (up, down): 6.154E-04 0.000E+00
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total cpu time spent up to now is 5.2 secs
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total energy = -22.79566334 Ry
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Harris-Foulkes estimate = -22.79586040 Ry
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estimated scf accuracy < 0.00037050 Ry
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iteration # 5 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 3 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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ethr = 4.63E-06, avg # of iterations = 18.1
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negative rho (up, down): 6.180E-04 0.000E+00
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total cpu time spent up to now is 6.4 secs
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total energy = -22.79565873 Ry
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Harris-Foulkes estimate = -22.79569325 Ry
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estimated scf accuracy < 0.00005173 Ry
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iteration # 6 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 2 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 2 eigenvalues not converged
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ethr = 6.47E-07, avg # of iterations = 13.9
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negative rho (up, down): 6.246E-04 0.000E+00
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total cpu time spent up to now is 7.6 secs
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total energy = -22.79569535 Ry
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Harris-Foulkes estimate = -22.79569715 Ry
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estimated scf accuracy < 0.00000557 Ry
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iteration # 7 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 6.96E-08, avg # of iterations = 8.6
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negative rho (up, down): 6.294E-04 0.000E+00
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total cpu time spent up to now is 8.4 secs
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total energy = -22.79569625 Ry
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Harris-Foulkes estimate = -22.79569769 Ry
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estimated scf accuracy < 0.00000237 Ry
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iteration # 8 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 3 eigenvalues not converged
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ethr = 2.96E-08, avg # of iterations = 4.9
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negative rho (up, down): 6.325E-04 0.000E+00
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total cpu time spent up to now is 9.0 secs
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total energy = -22.79569621 Ry
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Harris-Foulkes estimate = -22.79569649 Ry
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estimated scf accuracy < 0.00000029 Ry
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iteration # 9 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 3.59E-09, avg # of iterations = 7.5
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negative rho (up, down): 6.326E-04 0.000E+00
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total cpu time spent up to now is 9.8 secs
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total energy = -22.79569659 Ry
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Harris-Foulkes estimate = -22.79569659 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 10 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 5.06E-10, avg # of iterations = 5.5
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negative rho (up, down): 6.325E-04 0.000E+00
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total cpu time spent up to now is 10.4 secs
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total energy = -22.79569661 Ry
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Harris-Foulkes estimate = -22.79569660 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 11 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 5.06E-10, avg # of iterations = 2.2
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negative rho (up, down): 6.333E-04 0.000E+00
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total cpu time spent up to now is 10.8 secs
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total energy = -22.79569658 Ry
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Harris-Foulkes estimate = -22.79569661 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 12 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 4.85E-10, avg # of iterations = 3.7
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negative rho (up, down): 6.329E-04 0.000E+00
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total cpu time spent up to now is 11.3 secs
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total energy = -22.79569661 Ry
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Harris-Foulkes estimate = -22.79569659 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 13 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.43E-10, avg # of iterations = 1.4
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negative rho (up, down): 6.328E-04 0.000E+00
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total cpu time spent up to now is 11.8 secs
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total energy = -22.79569661 Ry
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Harris-Foulkes estimate = -22.79569661 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 14 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.33E-10, avg # of iterations = 1.0
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negative rho (up, down): 6.328E-04 0.000E+00
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total cpu time spent up to now is 12.2 secs
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total energy = -22.79569661 Ry
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Harris-Foulkes estimate = -22.79569661 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 15 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.21E-10, avg # of iterations = 1.0
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negative rho (up, down): 6.328E-04 0.000E+00
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total cpu time spent up to now is 12.6 secs
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total energy = -22.79569661 Ry
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Harris-Foulkes estimate = -22.79569661 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 16 ecut= 36.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.72E-10, avg # of iterations = 1.0
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negative rho (up, down): 6.325E-04 0.000E+00
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total cpu time spent up to now is 13.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev):
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-22.8025 -11.4100 -8.1489 -8.1489 -1.1653 -0.2876 -0.1050 1.5813
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k = 0.0000 0.0962 0.0000 ( 2397 PWs) bands (ev):
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-22.6591 -11.2449 -8.7469 -8.4197 -0.9717 -0.0932 0.0922 1.8661
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k = 0.0000 0.1925 0.0000 ( 2378 PWs) bands (ev):
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-22.2306 -10.7546 -10.2268 -9.0615 -0.3918 0.4884 0.6846 1.5936
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k = 0.0000 0.2887 0.0000 ( 2364 PWs) bands (ev):
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-21.5234 -12.0930 -9.9575 -9.7832 0.5711 0.8029 1.1475 1.6645
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k = 0.0000 0.3849 0.0000 ( 2390 PWs) bands (ev):
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-20.5523 -14.0296 -10.3900 -8.9007 -0.9990 0.7384 1.9198 2.8116
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k = 0.0000 0.4811 0.0000 ( 2410 PWs) bands (ev):
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-19.3636 -15.8422 -10.7834 -7.7295 -2.6960 0.4687 3.6271 4.5097
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k = 0.0000-0.5774 0.0000 ( 2404 PWs) bands (ev):
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-18.4186 -17.0016 -10.9186 -7.0498 -3.5632 0.3749 5.6002 6.2697
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k = 0.0833 0.1443 0.0000 ( 2369 PWs) bands (ev):
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-22.3731 -10.9170 -9.6978 -8.9659 -0.5849 0.2952 0.4868 2.1445
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k = 0.0833 0.2406 0.0000 ( 2373 PWs) bands (ev):
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-21.8051 -11.2368 -10.2723 -9.7882 0.1872 1.0626 1.2754 1.4626
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k = 0.0833 0.3368 0.0000 ( 2390 PWs) bands (ev):
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-20.9652 -13.0640 -10.5340 -9.3395 -0.2152 1.3375 1.5710 2.2278
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k = 0.0833 0.4330 0.0000 ( 2388 PWs) bands (ev):
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-19.8778 -14.9120 -11.0718 -8.1957 -1.9612 1.2219 2.8711 3.7470
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k = 0.0833 0.5292 0.0000 ( 2393 PWs) bands (ev):
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-18.6610 -16.5351 -11.3506 -7.1289 -3.3652 1.0375 4.7371 5.5266
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k = 0.1667 0.2887 0.0000 ( 2393 PWs) bands (ev):
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-21.1040 -12.4732 -10.9058 -9.4883 0.1103 1.1490 2.0229 2.2606
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k = 0.1667 0.3849 0.0000 ( 2386 PWs) bands (ev):
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|
-20.1434 -13.9928 -11.8127 -8.4455 -1.4375 2.4831 2.9989 3.3340
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 2383 PWs) bands (ev):
|
|
|
|
-18.9707 -15.6183 -12.3307 -7.2704 -2.9649 2.7214 4.1753 4.8639
|
|
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|
k = 0.1667 0.5774 0.0000 ( 2390 PWs) bands (ev):
|
|
|
|
-18.0322 -16.7264 -12.4979 -6.5497 -3.8127 2.6256 5.7792 5.9758
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 2385 PWs) bands (ev):
|
|
|
|
-19.0873 -14.9928 -13.0091 -7.3347 -2.7589 3.9759 4.6069 4.7066
|
|
|
|
k = 0.2500 0.5292 0.0000 ( 2393 PWs) bands (ev):
|
|
|
|
-17.9038 -16.1857 -13.6236 -6.1995 -3.9957 4.6251 5.1951 5.6854
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 2379 PWs) bands (ev):
|
|
|
|
-16.8799 -16.8799 -14.2405 -5.0802 -5.0801 4.9806 5.9260 5.9275
|
|
|
|
the Fermi energy is -5.0798 ev
|
|
|
|
! total energy = -22.79569660 Ry
|
|
Harris-Foulkes estimate = -22.79569661 Ry
|
|
estimated scf accuracy < 9.5E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -521.02076072 Ry
|
|
hartree contribution = 260.91035647 Ry
|
|
xc contribution = -6.63697518 Ry
|
|
ewald contribution = 243.95190415 Ry
|
|
smearing contrib. (-TS) = -0.00022131 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -99.82
|
|
-0.00101781 0.00000000 0.00000000 -149.72 0.00 0.00
|
|
0.00000000 -0.00101781 0.00000000 0.00 -149.72 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
Writing output data file graphene_bc2.save
|
|
|
|
init_run : 0.39s CPU 0.45s WALL ( 1 calls)
|
|
electrons : 10.60s CPU 12.56s WALL ( 1 calls)
|
|
forces : 0.06s CPU 0.09s WALL ( 1 calls)
|
|
stress : 0.14s CPU 0.22s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.27s CPU 0.31s WALL ( 1 calls)
|
|
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.32s CPU 10.99s WALL ( 16 calls)
|
|
sum_band : 1.09s CPU 1.34s WALL ( 16 calls)
|
|
v_of_rho : 0.06s CPU 0.09s WALL ( 17 calls)
|
|
newd : 0.10s CPU 0.11s WALL ( 17 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 16 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.10s CPU 0.18s WALL ( 665 calls)
|
|
cegterg : 9.17s CPU 10.79s WALL ( 304 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.01s WALL ( 304 calls)
|
|
addusdens : 0.10s CPU 0.11s WALL ( 16 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.65s CPU 9.33s WALL ( 2568 calls)
|
|
s_psi : 0.18s CPU 0.17s WALL ( 2568 calls)
|
|
g_psi : 0.03s CPU 0.04s WALL ( 2245 calls)
|
|
cdiaghg : 0.42s CPU 0.44s WALL ( 2549 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 7.61s CPU 9.29s WALL ( 2568 calls)
|
|
h_psi:calbec : 0.22s CPU 0.23s WALL ( 2568 calls)
|
|
vloc_psi : 7.19s CPU 8.85s WALL ( 2568 calls)
|
|
add_vuspsi : 0.19s CPU 0.20s WALL ( 2568 calls)
|
|
|
|
General routines
|
|
calbec : 0.29s CPU 0.30s WALL ( 2967 calls)
|
|
fft : 0.07s CPU 0.08s WALL ( 107 calls)
|
|
fftw : 7.56s CPU 9.09s WALL ( 22404 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.23s CPU 2.33s WALL ( 22511 calls)
|
|
|
|
PWSCF : 11.25s CPU 13.40s WALL
|
|
|
|
|
|
This run was terminated on: 23:10:25 21Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|